2020 |
Journal Articles |
Epifano, E; Prieur, D; Martin, P M; Guéneau, C; Dardenne, K; Rothe, J; Vitova, T; Dieste, O; Wiss, T; Konings, R J M; Manara, D Melting behaviour of uranium-americium mixed oxides under different atmospheres Journal Article The Journal of Chemical Thermodynamics, 140 , pp. 105896, 2020, ISSN: 0021-9614. @article{EPIFANO2020105896, title = {Melting behaviour of uranium-americium mixed oxides under different atmospheres}, author = {E Epifano and D Prieur and P M Martin and C Gu\'{e}neau and K Dardenne and J Rothe and T Vitova and O Dieste and T Wiss and R J M Konings and D Manara}, url = {http://www.sciencedirect.com/science/article/pii/S0021961419301065}, doi = {https://doi.org/10.1016/j.jct.2019.105896}, issn = {0021-9614}, year = {2020}, date = {2020-01-01}, journal = {The Journal of Chemical Thermodynamics}, volume = {140}, pages = {105896}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Magnin, Y; Villermaux, E; Amara, H; Bichara, C; Pellenq, R J M Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions Journal Article Carbon, 159 , pp. 504 - 511, 2020, ISSN: 0008-6223. @article{MAGNIN2020504, title = {Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions}, author = {Y Magnin and E Villermaux and H Amara and C Bichara and R J M Pellenq}, url = {http://www.sciencedirect.com/science/article/pii/S0008622319312606}, doi = {https://doi.org/10.1016/j.carbon.2019.12.025}, issn = {0008-6223}, year = {2020}, date = {2020-01-01}, journal = {Carbon}, volume = {159}, pages = {504 - 511}, abstract = {Metallic nanoparticles are highly reactive objects, often used for their catalytic properties which strongly depend on their shape and morphology. Here we show that controlling the wetting properties on a substrate enables one to control the nanoparticle\'{e}2uc0u128 u153 s shape, prevent their coalescence and maximize their surface reactivity. The highly ordered mesoporous carbon structures (CMK) are ideal to achieve such a control. CMK can be tuned during their synthesis and display convex and concave surfaces capable of modifying the wetting properties and the morphology of the nanoparticles incorporated. On a concave substrate, the nanoparticle tends to spread on the surface of the substrate resulting in a platelet particle shape, while on flat or convex ones, the nanoparticle shows a limited wetting behavior corresponding to a spherical shape. In addition, the carbon enrichment of the metallic nanoparticles in contact with CMK plays a key role in controlling their equilibrium morphology. This atomic scale study allows us to better understand the interaction between metal nanoparticles and CMK in order to master their morphology and improve their reactivity.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Metallic nanoparticles are highly reactive objects, often used for their catalytic properties which strongly depend on their shape and morphology. Here we show that controlling the wetting properties on a substrate enables one to control the nanoparticleé2uc0u128 u153 s shape, prevent their coalescence and maximize their surface reactivity. The highly ordered mesoporous carbon structures (CMK) are ideal to achieve such a control. CMK can be tuned during their synthesis and display convex and concave surfaces capable of modifying the wetting properties and the morphology of the nanoparticles incorporated. On a concave substrate, the nanoparticle tends to spread on the surface of the substrate resulting in a platelet particle shape, while on flat or convex ones, the nanoparticle shows a limited wetting behavior corresponding to a spherical shape. In addition, the carbon enrichment of the metallic nanoparticles in contact with CMK plays a key role in controlling their equilibrium morphology. This atomic scale study allows us to better understand the interaction between metal nanoparticles and CMK in order to master their morphology and improve their reactivity. |
Epifano, E; Hug, G First-principle study of the solubility and diffusion of oxygen and boron in 'ce'b3-TiAl Journal Article Computational Materials Science, 174 , pp. 109475, 2020, ISSN: 0927-0256. @article{EPIFANO2020109475, title = {First-principle study of the solubility and diffusion of oxygen and boron in 'ce'b3-TiAl}, author = {E Epifano and G Hug}, url = {http://www.sciencedirect.com/science/article/pii/S0927025619307748}, doi = {https://doi.org/10.1016/j.commatsci.2019.109475}, issn = {0927-0256}, year = {2020}, date = {2020-01-01}, journal = {Computational Materials Science}, volume = {174}, pages = {109475}, abstract = {Solubility and diffusion of boron and oxygen in the 'ce'b3-TiAl intermetallic compound are herein investigated by first-principle calculations. On the basis of the space group of the 'ce'b3 phase, the accommodation of the light atoms in the various interstitial positions is studied by density functional theory. Diffusion coefficients are also obtained from ab initio calculations. Barrier energies for the boron and oxygen diffusion among the different stable interstitial sites are computed using the Nudged Elastic Band method and atomic jumping rates are obtained from the Transitional State Theory. Diffusion coefficients are obtained from the solution of the transport equation in the infinite time limit, using the analytical Multi-State Diffusion method. The methodology here applied is validated by the good agreement between the computed diffusion coefficient of boron and the experimental data available in the literature for this species.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Solubility and diffusion of boron and oxygen in the 'ce'b3-TiAl intermetallic compound are herein investigated by first-principle calculations. On the basis of the space group of the 'ce'b3 phase, the accommodation of the light atoms in the various interstitial positions is studied by density functional theory. Diffusion coefficients are also obtained from ab initio calculations. Barrier energies for the boron and oxygen diffusion among the different stable interstitial sites are computed using the Nudged Elastic Band method and atomic jumping rates are obtained from the Transitional State Theory. Diffusion coefficients are obtained from the solution of the transport equation in the infinite time limit, using the analytical Multi-State Diffusion method. The methodology here applied is validated by the good agreement between the computed diffusion coefficient of boron and the experimental data available in the literature for this species. |
Degeiter, M; Le Bouar, Y; Appolaire, B; Perrut, M; Finel, A Instabilities in the periodic arrangement of elastically interacting precipitates in nickel-base superalloys Journal Article Acta Materialia, 187 , pp. 41 - 50, 2020, ISSN: 1359-6454. @article{DEGEITER202041, title = {Instabilities in the periodic arrangement of elastically interacting precipitates in nickel-base superalloys}, author = {M Degeiter and Y {Le Bouar} and B Appolaire and M Perrut and A Finel}, url = {http://www.sciencedirect.com/science/article/pii/S1359645420300367}, doi = {https://doi.org/10.1016/j.actamat.2020.01.022}, issn = {1359-6454}, year = {2020}, date = {2020-01-01}, journal = {Acta Materialia}, volume = {187}, pages = {41 - 50}, abstract = {Nickel-base superalloys display cuboidal precipitates aligned along the cubic directions, which are the elastic soft directions. At high precipitate volume fraction, the microstructure is often described as a regular array of precipitates organized on a simple cubic macro-lattice. In the present work, we use a stability analysis and 3D phase field simulations to show that such a regular array is in fact unstable whatever the volume fraction of precipitates. The two main instability modes are the longitudinal [100] mode and the transverse [110] mode along the [11¯0] eigenvector. We argue that these instabilities lead to formation of configurational defects closely related to experimentally observed branches and herringbone patterns. The r\^{o}les of elastic anisotropy and elastic homogeneity are also discussed.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Nickel-base superalloys display cuboidal precipitates aligned along the cubic directions, which are the elastic soft directions. At high precipitate volume fraction, the microstructure is often described as a regular array of precipitates organized on a simple cubic macro-lattice. In the present work, we use a stability analysis and 3D phase field simulations to show that such a regular array is in fact unstable whatever the volume fraction of precipitates. The two main instability modes are the longitudinal [100] mode and the transverse [110] mode along the [11¯0] eigenvector. We argue that these instabilities lead to formation of configurational defects closely related to experimentally observed branches and herringbone patterns. The rôles of elastic anisotropy and elastic homogeneity are also discussed. |
Mouhoub, Ouafi; Martinez-Gordillo, Rafael; Nelayah, Jaysen; Wang, Guillaume; Park, Ji-Hoon; Kim, Ki Kang; Lee, Young Hee; Bichara, Christophe; Loiseau, Annick; Ricolleau, Christian; Amara, Hakim; Alloyeau, Damien Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride Journal Article Phys. Rev. Materials, 4 , pp. 014005, 2020. @article{PhysRevMaterials.4.014005, title = {Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride}, author = {Ouafi Mouhoub and Rafael Martinez-Gordillo and Jaysen Nelayah and Guillaume Wang and Ji-Hoon Park and Ki Kang Kim and Young Hee Lee and Christophe Bichara and Annick Loiseau and Christian Ricolleau and Hakim Amara and Damien Alloyeau}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.4.014005}, doi = {10.1103/PhysRevMaterials.4.014005}, year = {2020}, date = {2020-01-01}, journal = {Phys. Rev. Materials}, volume = {4}, pages = {014005}, publisher = {American Physical Society}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Förster, Georg Daniel; Calvo, Florent Influence of oxidizing conditions on the condensation of aluminum oxide nanoparticles: Insights from atomistic modeling Journal Article Applied Surface Science, 512 , pp. 145440, 2020, ISSN: 0169-4332. @article{FORSTER2020145440, title = {Influence of oxidizing conditions on the condensation of aluminum oxide nanoparticles: Insights from atomistic modeling}, author = {Georg Daniel F\"{o}rster and Florent Calvo}, url = {http://www.sciencedirect.com/science/article/pii/S0169433220301963}, doi = {https://doi.org/10.1016/j.apsusc.2020.145440}, issn = {0169-4332}, year = {2020}, date = {2020-01-01}, journal = {Applied Surface Science}, volume = {512}, pages = {145440}, abstract = {The condensation of aluminum and aluminum oxide nanoclusters in a cooling gas of the two elements were computationally investigated at the atomistic level of details using molecular dynamics simulations based on a reactive many-body potential. The formation kinetics for particles containing up to several thousands atoms and their final morphology were scrutinized, in comparison with the oxidation of preformed aluminum nanodroplets at the same composition. In both cases the amount of oxygen in the system is found to directly control the shape, crystalline character and extent of chemical ordering, the finally obtained nanoparticles showing homogeneous or core-shell character depending on composition. Particle growth is limited under the conditions of high oxygen content. The generic role of oxidation is found to be non trivial but in satisfactory agreement with recent experimental X-ray scattering measurements of particles formed in a laser ablation plume notably probing the surface ruggedness. The ability of the simulations to unravel nanostructure morphologies at or away from equilibrium is discussed.}, keywords = {}, pubstate = {published}, tppubtype = {article} } The condensation of aluminum and aluminum oxide nanoclusters in a cooling gas of the two elements were computationally investigated at the atomistic level of details using molecular dynamics simulations based on a reactive many-body potential. The formation kinetics for particles containing up to several thousands atoms and their final morphology were scrutinized, in comparison with the oxidation of preformed aluminum nanodroplets at the same composition. In both cases the amount of oxygen in the system is found to directly control the shape, crystalline character and extent of chemical ordering, the finally obtained nanoparticles showing homogeneous or core-shell character depending on composition. Particle growth is limited under the conditions of high oxygen content. The generic role of oxidation is found to be non trivial but in satisfactory agreement with recent experimental X-ray scattering measurements of particles formed in a laser ablation plume notably probing the surface ruggedness. The ability of the simulations to unravel nanostructure morphologies at or away from equilibrium is discussed. |
Benrabah, I -E; Altinkurt, G; Fèvre, M; Dehmas, M; Denand, B; Fossard, F; Mérot, J -S; Geandier, G; Locq, D; Perrut, M Monitoring the kinetics of the γ’ phase in the N18 superalloy using in situ electrical resistivity measurements Journal Article Journal of Alloys and Compounds, 825 , 2020. @article{Benrabah2020, title = {Monitoring the kinetics of the γ’ phase in the N18 superalloy using in situ electrical resistivity measurements}, author = {I -E Benrabah and G Altinkurt and M F\`{e}vre and M Dehmas and B Denand and F Fossard and J -S M\'{e}rot and G Geandier and D Locq and M Perrut}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85078892952&doi=10.1016%2fj.jallcom.2020.154108&partnerID=40&md5=937b12f319b09de193e7a90f3e2d55ef}, doi = {10.1016/j.jallcom.2020.154108}, year = {2020}, date = {2020-01-01}, journal = {Journal of Alloys and Compounds}, volume = {825}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Carpentier, D; Jourdan, T; Terrier, P; Athènes, M; Le Bouar, Y Effect of sink strength dispersion on cluster size distributions simulated by cluster dynamics Journal Article Journal of Nuclear Materials, 533 , pp. 152068, 2020, ISSN: 0022-3115. @article{CARPENTIER2020152068, title = {Effect of sink strength dispersion on cluster size distributions simulated by cluster dynamics}, author = {D Carpentier and T Jourdan and P Terrier and M Ath\`{e}nes and Y {Le Bouar}}, url = {http://www.sciencedirect.com/science/article/pii/S0022311519312796}, doi = {https://doi.org/10.1016/j.jnucmat.2020.152068}, issn = {0022-3115}, year = {2020}, date = {2020-01-01}, journal = {Journal of Nuclear Materials}, volume = {533}, pages = {152068}, abstract = {The microstructure evolution in irradiated materials can be conveniently modelled, at large scale, by cluster dynamics (CD). In this approach, the effect of the local environment of defect clusters is neglected. In this article, we first check the validity of this assumption by comparing CD to object kinetic Monte Carlo (OKMC) simulations. We show that for microstructures produced under irradiation, taking into account in CD only the average dependency of clusters’ growth rate on volume fraction does not permit to reproduce reference OKMC results. Accordingly, the sink strength dispersion, quantified using OKMC, is introduced in CD, using a new formalism depending on the Voronoi volumes of defect clusters. CD calculations including sink strength dispersion are shown to be in better agreement with reference OKMC simulations and experimental observations than are classical CD calculations.}, keywords = {}, pubstate = {published}, tppubtype = {article} } The microstructure evolution in irradiated materials can be conveniently modelled, at large scale, by cluster dynamics (CD). In this approach, the effect of the local environment of defect clusters is neglected. In this article, we first check the validity of this assumption by comparing CD to object kinetic Monte Carlo (OKMC) simulations. We show that for microstructures produced under irradiation, taking into account in CD only the average dependency of clusters’ growth rate on volume fraction does not permit to reproduce reference OKMC results. Accordingly, the sink strength dispersion, quantified using OKMC, is introduced in CD, using a new formalism depending on the Voronoi volumes of defect clusters. CD calculations including sink strength dispersion are shown to be in better agreement with reference OKMC simulations and experimental observations than are classical CD calculations. |
Backes, Claudia; Abdelkader, Amr M; ó, Concepci; Andrieux-Ledier, Amandine; Arenal, Raul; Azpeitia, Jon; Balakrishnan, Nilanthy; Banszerus, Luca; Barjon, Julien; Bartali, Ruben; Bellani, Sebastiano; Berger, Claire; Berger, Reinhard; Ortega, Bernal M M; Bernard, Carlo; Beton, Peter H; é, Andr; Bianco, Alberto; ø, Peter B; Bonaccorso, Francesco; Barin, Gabriela Borin; Botas, Cristina; Bueno, Rebeca A; Carriazo, Daniel; Castellanos-Gomez, Andres; Christian, Meganne; Ciesielski, Artur; Ciuk, Tymoteusz; Cole, Matthew T; Coleman, Jonathan; Coletti, Camilla; Crema, Luigi; Cun, Huanyao; Dasler, Daniela; Fazio, Domenico De; í, Noel D; Drieschner, Simon; Duesberg, Georg S; Fasel, Roman; Feng, Xinliang; Fina, Alberto; Forti, Stiven; Galiotis, Costas; Garberoglio, Giovanni; í, Jorge Garc M; Garrido, Jose Antonio; Gibertini, Marco; Gölzhäuser, Armin; ó, Julio G; Greber, Thomas; Hauke, Frank; Hemmi, Adrian; Hernandez-Rodriguez, Irene; Hirsch, Andreas; Hodge, Stephen A; Huttel, Yves; Jepsen, Peter U; Jimenez, Ignacio; Kaiser, Ute; Kaplas, Tommi; Kim, HoKwon; Kis, Andras; Papagelis, Konstantinos; Kostarelos, Kostas; Krajewska, Aleksandra; Lee, Kangho; Li, Changfeng; Lipsanen, Harri; Liscio, Andrea; Lohe, Martin R; Loiseau, Annick; Lombardi, Lucia; ó, Maria Francisca L; Martin, Oliver; í, Cristina Mart; í, Lidia Mart; Martin-Gago, Jose Angel; í, José Ignacio Mart; Marzari, Nicola; Á, ; McManus, John; Melucci, Manuela; é, Javier M; Merino, Cesar; Merino, Pablo; Meyer, Andreas P; Miniussi, Elisa; Miseikis, Vaidotas; Mishra, Neeraj; Morandi, Vittorio; Munuera, Carmen; ñ, Roberto Mu; Nolan, Hugo; Ortolani, Luca; Ott, Anna K; Palacio, Irene; Palermo, Vincenzo; Parthenios, John; Pasternak, Iwona; Patane, Amalia; Prato, Maurizio; Prevost, Henri; Prudkovskiy, Vladimir; Pugno, Nicola; ó, Te; Rossi, Antonio; Ruffieux, Pascal; ì, Paolo Samor; é, Léonard Schu; Setijadi, Eki; Seyller, Thomas; Speranza, Giorgio; Stampfer, Christoph; Stenger, Ingrid; Strupinski, Wlodek; Svirko, Yuri; Taioli, Simone; Teo, Kenneth B K; Testi, Matteo; Tomarchio, Flavia; Tortello, Mauro; Treossi, Emanuele; Turchanin, Andrey; Vazquez, Ester; Villaro, Elvira; Whelan, Patrick R; Xia, Zhenyuan; Yakimova, Rositza; Yang, Sheng; Yazdi, Reza G; Yim, Chanyoung; Yoon, Duhee; Zhang, Xianghui; Zhuang, Xiaodong; Colombo, Luigi; Ferrari, Andrea C; Garcia-Hernandez, Mar Production and processing of graphene and related materials Journal Article 2D Materials, 7 (2), pp. 022001, 2020. @article{Backes_2020, title = {Production and processing of graphene and related materials}, author = {Claudia Backes and Amr M Abdelkader and Concepci \'{o} and Amandine Andrieux-Ledier and Raul Arenal and Jon Azpeitia and Nilanthy Balakrishnan and Luca Banszerus and Julien Barjon and Ruben Bartali and Sebastiano Bellani and Claire Berger and Reinhard Berger and Bernal M M Ortega and Carlo Bernard and Peter H Beton and Andr \'{e} and Alberto Bianco and Peter B \o and Francesco Bonaccorso and Gabriela Borin Barin and Cristina Botas and Rebeca A Bueno and Daniel Carriazo and Andres Castellanos-Gomez and Meganne Christian and Artur Ciesielski and Tymoteusz Ciuk and Matthew T Cole and Jonathan Coleman and Camilla Coletti and Luigi Crema and Huanyao Cun and Daniela Dasler and Domenico De Fazio and Noel D \'{i} and Simon Drieschner and Georg S Duesberg and Roman Fasel and Xinliang Feng and Alberto Fina and Stiven Forti and Costas Galiotis and Giovanni Garberoglio and Jorge Garc M \'{i} and Jose Antonio Garrido and Marco Gibertini and Armin G\"{o}lzh\"{a}user and Julio G \'{o} and Thomas Greber and Frank Hauke and Adrian Hemmi and Irene Hernandez-Rodriguez and Andreas Hirsch and Stephen A Hodge and Yves Huttel and Peter U Jepsen and Ignacio Jimenez and Ute Kaiser and Tommi Kaplas and HoKwon Kim and Andras Kis and Konstantinos Papagelis and Kostas Kostarelos and Aleksandra Krajewska and Kangho Lee and Changfeng Li and Harri Lipsanen and Andrea Liscio and Martin R Lohe and Annick Loiseau and Lucia Lombardi and Maria Francisca L \'{o} and Oliver Martin and Cristina Mart \'{i} and Lidia Mart \'{i} and Jose Angel Martin-Gago and Jos\'{e} Ignacio Mart \'{i} and Nicola Marzari and \'{A} and John McManus and Manuela Melucci and Javier M \'{e} and Cesar Merino and Pablo Merino and Andreas P Meyer and Elisa Miniussi and Vaidotas Miseikis and Neeraj Mishra and Vittorio Morandi and Carmen Munuera and Roberto Mu \~{n} and Hugo Nolan and Luca Ortolani and Anna K Ott and Irene Palacio and Vincenzo Palermo and John Parthenios and Iwona Pasternak and Amalia Patane and Maurizio Prato and Henri Prevost and Vladimir Prudkovskiy and Nicola Pugno and Te \'{o} and Antonio Rossi and Pascal Ruffieux and Paolo Samor \`{i} and L\'{e}onard Schu \'{e} and Eki Setijadi and Thomas Seyller and Giorgio Speranza and Christoph Stampfer and Ingrid Stenger and Wlodek Strupinski and Yuri Svirko and Simone Taioli and Kenneth B K Teo and Matteo Testi and Flavia Tomarchio and Mauro Tortello and Emanuele Treossi and Andrey Turchanin and Ester Vazquez and Elvira Villaro and Patrick R Whelan and Zhenyuan Xia and Rositza Yakimova and Sheng Yang and Reza G Yazdi and Chanyoung Yim and Duhee Yoon and Xianghui Zhang and Xiaodong Zhuang and Luigi Colombo and Andrea C Ferrari and Mar Garcia-Hernandez}, url = {https://doi.org/10.1088%2F2053-1583%2Fab1e0a}, doi = {10.1088/2053-1583/ab1e0a}, year = {2020}, date = {2020-01-01}, journal = {2D Materials}, volume = {7}, number = {2}, pages = {022001}, publisher = {IOP Publishing}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
2019 |
Journal Articles |
Salman, O U; Muite, B; Finel, A Origin of stabilization of macrotwin boundaries in martensites Journal Article The European Physical Journal B, 92 (1), pp. 20, 2019, ISSN: 1434-6036. @article{Salman2019, title = {Origin of stabilization of macrotwin boundaries in martensites}, author = {O.U. Salman and B. Muite and A. Finel}, url = {https://doi.org/10.1140/epjb/e2018-90579-4}, doi = {10.1140/epjb/e2018-90579-4}, issn = {1434-6036}, year = {2019}, date = {2019-01-23}, journal = {The European Physical Journal B}, volume = {92}, number = {1}, pages = {20}, abstract = {The origin of stabilization of complex microstructures along macrotwin boundaries in martensites is explained by comparing two models based on Ginzburg-Landau theory. The first model incorporates a geometrically nonlinear strain tensor to ensure that the Landau energy is invariant under rigid body rotations, while the second model uses a linearized strain tensor under the assumption that deformations and rotations are small. We show that the approximation in the second model does not always hold for martensites and that the experimental observations along macrotwin boundaries can only be reproduced by the geometrically nonlinear (exact) theory.}, keywords = {}, pubstate = {published}, tppubtype = {article} } The origin of stabilization of complex microstructures along macrotwin boundaries in martensites is explained by comparing two models based on Ginzburg-Landau theory. The first model incorporates a geometrically nonlinear strain tensor to ensure that the Landau energy is invariant under rigid body rotations, while the second model uses a linearized strain tensor under the assumption that deformations and rotations are small. We show that the approximation in the second model does not always hold for martensites and that the experimental observations along macrotwin boundaries can only be reproduced by the geometrically nonlinear (exact) theory. |
Li, Y; Garnier, V; Journet, C; Barjon, J; Loiseau, A; Stenger, I; Plaud, A; Toury, B; Steyer, P Nanotechnology, 30 (3), pp. 035604, 2019, ISSN: 13616528. @article{Li2019, title = {Advanced synthesis of highly crystallized hexagonal boron nitride by coupling polymer-derived ceramics and spark plasma sintering processes-influence of the crystallization promoter and sintering temperature}, author = {Y. Li and V. Garnier and C. Journet and J. Barjon and A. Loiseau and I. Stenger and A. Plaud and B. Toury and P. Steyer}, doi = {10.1088/1361-6528/aaebb4}, issn = {13616528}, year = {2019}, date = {2019-01-01}, journal = {Nanotechnology}, volume = {30}, number = {3}, pages = {035604}, publisher = {IOP Publishing}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Reali, R; Orman, Van J A; Pigott, J S; Jackson, J M; Boioli, F; Carrez, P; Cordier, P The role of diffusion-driven pure climb creep on the rheology of bridgmanite under lower mantle conditions Journal Article Scientific Reports, 9 (1), 2019, (cited By 0). @article{Reali2019, title = {The role of diffusion-driven pure climb creep on the rheology of bridgmanite under lower mantle conditions}, author = {R Reali and J A Van Orman and J S Pigott and J M Jackson and F Boioli and P Carrez and P Cordier}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061575919&doi=10.1038%2fs41598-018-38449-8&partnerID=40&md5=7d3c9f88fa126881f718da409edfe3a3}, doi = {10.1038/s41598-018-38449-8}, year = {2019}, date = {2019-01-01}, journal = {Scientific Reports}, volume = {9}, number = {1}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Roy, S; Gatti, R; Devincre, B; Mordehai, D A multiscale study of the size-effect in nanoindentation of Au nanoparticles Journal Article Computational Materials Science, 162 , pp. 47-59, 2019, (cited By 0). @article{Roy201947, title = {A multiscale study of the size-effect in nanoindentation of Au nanoparticles}, author = {S Roy and R Gatti and B Devincre and D Mordehai}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85062069937&doi=10.1016%2fj.commatsci.2019.02.013&partnerID=40&md5=4afbe1c7d1b058f3e306adb012820f1a}, doi = {10.1016/j.commatsci.2019.02.013}, year = {2019}, date = {2019-01-01}, journal = {Computational Materials Science}, volume = {162}, pages = {47-59}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Douat, B; Coupeau, C; Bonneville, J; Drouet, M; Vernisse, L; Kubin, L Atomic-scale insight into non-crystallographic slip traces in body-centred cubic crystals Journal Article Scripta Materialia, 162 , pp. 292-295, 2019, (cited By 0). @article{Douat2019292b, title = {Atomic-scale insight into non-crystallographic slip traces in body-centred cubic crystals}, author = {B Douat and C Coupeau and J Bonneville and M Drouet and L Vernisse and L Kubin}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85057877823&doi=10.1016%2fj.scriptamat.2018.10.032&partnerID=40&md5=d89efb2eda2a3f4b2b2090d3cf38b6c7}, doi = {10.1016/j.scriptamat.2018.10.032}, year = {2019}, date = {2019-01-01}, journal = {Scripta Materialia}, volume = {162}, pages = {292-295}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Schué, L; Sponza, L; Plaud, A; Bensalah, H; Watanabe, K; Taniguchi, T; Ducastelle, F; Loiseau, A; Barjon, J Bright Luminescence from Indirect and Strongly Bound Excitons in h-BN Journal Article Physical Review Letters, 122 (6), 2019, (cited By 0). @article{Schu\'{e}2019, title = {Bright Luminescence from Indirect and Strongly Bound Excitons in h-BN}, author = {L Schu\'{e} and L Sponza and A Plaud and H Bensalah and K Watanabe and T Taniguchi and F Ducastelle and A Loiseau and J Barjon}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061535816&doi=10.1103%2fPhysRevLett.122.067401&partnerID=40&md5=3c693fbe023954fa30fdae2ae274000e}, doi = {10.1103/PhysRevLett.122.067401}, year = {2019}, date = {2019-01-01}, journal = {Physical Review Letters}, volume = {122}, number = {6}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Kern, L -M; Galceran, R; Zatko, V; Galbiati, M; Godel, F; Perconte, D; Bouamrane, F; Gaufrès, E; Loiseau, A; Brus, P; Bezencenet, O; Martin, M -B; Servet, B; Petroff, F; Dlubak, B; Seneor, P Atomic layer deposition of a MgO barrier for a passivated black phosphorus spintronics platform Journal Article Applied Physics Letters, 114 (5), 2019, (cited By 0). @article{Kern2019, title = {Atomic layer deposition of a MgO barrier for a passivated black phosphorus spintronics platform}, author = {L -M Kern and R Galceran and V Zatko and M Galbiati and F Godel and D Perconte and F Bouamrane and E Gaufr\`{e}s and A Loiseau and P Brus and O Bezencenet and M -B Martin and B Servet and F Petroff and B Dlubak and P Seneor}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061253914&doi=10.1063%2f1.5086840&partnerID=40&md5=c23d9778c7a43af0c9ce3ef1abe74e91}, doi = {10.1063/1.5086840}, year = {2019}, date = {2019-01-01}, journal = {Applied Physics Letters}, volume = {114}, number = {5}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Forel, Salomé; Castan, Alice; Amara, Hakim; Florea, Ileana; Fossard, Frédéric; Catala, Laure; Bichara, Christophe; Mallah, Talal; Huc, Vincent; Loiseau, Annick; Cojocaru, Costel-Sorin Tuning bimetallic catalysts for a selective growth of SWCNTs Journal Article Nanoscale, 11 , pp. 4091-4100, 2019. @article{C8NR09589B, title = {Tuning bimetallic catalysts for a selective growth of SWCNTs}, author = {Salom\'{e} Forel and Alice Castan and Hakim Amara and Ileana Florea and Fr\'{e}d\'{e}ric Fossard and Laure Catala and Christophe Bichara and Talal Mallah and Vincent Huc and Annick Loiseau and Costel-Sorin Cojocaru}, url = {http://dx.doi.org/10.1039/C8NR09589B}, doi = {10.1039/C8NR09589B}, year = {2019}, date = {2019-01-01}, journal = {Nanoscale}, volume = {11}, pages = {4091-4100}, publisher = {The Royal Society of Chemistry}, abstract = {Recent advances in structural control during the synthesis of SWCNTs have in common the use of bimetallic nanoparticles as catalysts, despite the fact that their exact role is not fully understood. We therefore analyze the effect of the catalyst's chemical composition on the structure of the resulting SWCNTs by comparing three bimetallic catalysts (FeRu, CoRu and NiRu). A specific synthesis protocol is designed to impede the catalyst nanoparticle coalescence mechanisms and stabilize their diameter distributions throughout the growth. Owing to the ruthenium component which has a limited carbon solubility, tubes grow in tangential mode and their diameter is close to that of their seeding nanoparticles. By using the as-synthesized SWCNTs as a channel material infield effect transistors, we show how the chemical composition of the catalysts and temperature can be used as parameters to tune the diameter distribution and semiconducting-to-metallic ratio of SWCNT samples. Finally, a phenomenological model, based on the dependence of the carbon solubility as a function of catalyst nanoparticle size and nature of the alloying elements, is proposed to interpret the results.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Recent advances in structural control during the synthesis of SWCNTs have in common the use of bimetallic nanoparticles as catalysts, despite the fact that their exact role is not fully understood. We therefore analyze the effect of the catalyst's chemical composition on the structure of the resulting SWCNTs by comparing three bimetallic catalysts (FeRu, CoRu and NiRu). A specific synthesis protocol is designed to impede the catalyst nanoparticle coalescence mechanisms and stabilize their diameter distributions throughout the growth. Owing to the ruthenium component which has a limited carbon solubility, tubes grow in tangential mode and their diameter is close to that of their seeding nanoparticles. By using the as-synthesized SWCNTs as a channel material infield effect transistors, we show how the chemical composition of the catalysts and temperature can be used as parameters to tune the diameter distribution and semiconducting-to-metallic ratio of SWCNT samples. Finally, a phenomenological model, based on the dependence of the carbon solubility as a function of catalyst nanoparticle size and nature of the alloying elements, is proposed to interpret the results. |
An, Hua; Kumamoto, Akihito; Xiang, Rong; Inoue, Taiki; Otsuka, Keigo; Chiashi, Shohei; Bichara, Christophe; Loiseau, Annick; Li, Yan; Ikuhara, Yuichi; Maruyama, Shigeo Atomic-scale structural identification and evolution of Co-W-C ternary SWCNT catalytic nanoparticles: High-resolution STEM imaging on SiO2 Journal Article Science Advances, 5 (5), 2019. @article{Aneaat9459, title = {Atomic-scale structural identification and evolution of Co-W-C ternary SWCNT catalytic nanoparticles: High-resolution STEM imaging on SiO2}, author = {Hua An and Akihito Kumamoto and Rong Xiang and Taiki Inoue and Keigo Otsuka and Shohei Chiashi and Christophe Bichara and Annick Loiseau and Yan Li and Yuichi Ikuhara and Shigeo Maruyama}, url = {https://advances.sciencemag.org/content/5/5/eaat9459}, doi = {10.1126/sciadv.aat9459}, year = {2019}, date = {2019-01-01}, journal = {Science Advances}, volume = {5}, number = {5}, publisher = {American Association for the Advancement of Science}, abstract = {Recently, W-based catalysts have provided a promising route to synthesize single-walled carbon nanotubes (SWCNTs) with specific chirality, but the mechanism of the growth selectivity is vaguely understood. We propose a strategy to identify the atomic structure as well as the structure evolution of the Co-W-C ternary SWCNT catalyst. The key is to use a thin SiO2 film as the catalyst support and observation window. As the catalyst is uniformly prepared on this SiO2 film and directly used for the SWCNT synthesis, this method has an advantage over conventional methods: it creates an opportunity to obtain original, statistical, and dynamic understanding of the catalyst. As a technique, atomic-scale imaging directly on SiO2 serves as a powerful and versatile tool to investigate nanocrystals and high-temperature reactions; for the synthesis of SWCNTs, this work successfully visualizes the structure and evolution of the catalyst and illuminates the possible nucleation sites of the chirality-specific growth.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Recently, W-based catalysts have provided a promising route to synthesize single-walled carbon nanotubes (SWCNTs) with specific chirality, but the mechanism of the growth selectivity is vaguely understood. We propose a strategy to identify the atomic structure as well as the structure evolution of the Co-W-C ternary SWCNT catalyst. The key is to use a thin SiO2 film as the catalyst support and observation window. As the catalyst is uniformly prepared on this SiO2 film and directly used for the SWCNT synthesis, this method has an advantage over conventional methods: it creates an opportunity to obtain original, statistical, and dynamic understanding of the catalyst. As a technique, atomic-scale imaging directly on SiO2 serves as a powerful and versatile tool to investigate nanocrystals and high-temperature reactions; for the synthesis of SWCNTs, this work successfully visualizes the structure and evolution of the catalyst and illuminates the possible nucleation sites of the chirality-specific growth. |
Plaud, A; Schué, L; Watanabe, K; Taniguchi, T; Fossard, F; Ducastelle, F; Loiseau, A; Barjon, J Exciton-exciton annihilation in hBN Journal Article Applied Physics Letters, 114 (23), pp. 232103, 2019. @article{Plaud2019, title = {Exciton-exciton annihilation in hBN}, author = {A Plaud and L Schu\'{e} and K Watanabe and T Taniguchi and F Fossard and F Ducastelle and A Loiseau and J Barjon}, url = {https://doi.org/10.1063/1.5090218}, doi = {10.1063/1.5090218}, year = {2019}, date = {2019-01-01}, journal = {Applied Physics Letters}, volume = {114}, number = {23}, pages = {232103}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Förster, G D; Benoit, M; Lam, J Alloy, Janus and core-shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis Journal Article Physical chemistry chemical physics : PCCP, 21 (41), pp. 22774-22781, 2019, (cited By 0). @article{Forster201922774, title = {Alloy, Janus and core-shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis}, author = {G D F\"{o}rster and M Benoit and J Lam}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074118845&doi=10.1039%2fc9cp04231h&partnerID=40&md5=25dc1375d169bb2ad008ee14efa646b9}, doi = {10.1039/c9cp04231h}, year = {2019}, date = {2019-01-01}, journal = {Physical chemistry chemical physics : PCCP}, volume = {21}, number = {41}, pages = {22774-22781}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Gaufrès, E; Fossard, F; Gosselin, V; Sponza, L; Ducastelle, F; Li, Z; Louie, S G; Martel, R; Côté, M; Loiseau, A Momentum-Resolved Dielectric Response of Free-Standing Mono-, Bi-, and Trilayer Black Phosphorus Journal Article Nano Letters, 2019, (cited By 0). @article{Gaufres2019, title = {Momentum-Resolved Dielectric Response of Free-Standing Mono-, Bi-, and Trilayer Black Phosphorus}, author = {E Gaufr\`{e}s and F Fossard and V Gosselin and L Sponza and F Ducastelle and Z Li and S G Louie and R Martel and M C\^{o}t\'{e} and A Loiseau}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074372963&doi=10.1021%2facs.nanolett.9b03928&partnerID=40&md5=c06bb74c76a4efff5707f35fccea83ae}, doi = {10.1021/acs.nanolett.9b03928}, year = {2019}, date = {2019-01-01}, journal = {Nano Letters}, note = {cited By 0}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Baruffi, Carolina; Finel, Alphonse; Le Bouar, Yann ; Bacroix, Brigitte; Salman, Oguz Umut Overdamped langevin dynamics simulations of grain boundary motion Journal Article Materials Theory, 3 (1), 2019. @article{Baruffi2019, title = {Overdamped langevin dynamics simulations of grain boundary motion}, author = {Carolina Baruffi and Alphonse Finel and Yann {Le Bouar} and Brigitte Bacroix and Oguz Umut Salman}, doi = {10.1186/s41313-019-0016-1}, year = {2019}, date = {2019-01-01}, journal = {Materials Theory}, volume = {3}, number = {1}, publisher = {Materials Theory}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
2018 |
Journal Articles |
Habenicht, C; Sponza, L; Schuster, R; Knupfer, M; Büchner, B Mapping of the energetically lowest exciton in bulk 1T-HfS2 Journal Article Phys. Rev. B, 98 , pp. 155204, 2018. @article{PhysRevB.98.155204, title = {Mapping of the energetically lowest exciton in bulk 1T-HfS2}, author = {C. Habenicht and L. Sponza and R. Schuster and M. Knupfer and B. B\"{u}chner}, url = {https://link.aps.org/doi/10.1103/PhysRevB.98.155204}, doi = {10.1103/PhysRevB.98.155204}, year = {2018}, date = {2018-10-01}, journal = {Phys. Rev. B}, volume = {98}, pages = {155204}, publisher = {American Physical Society}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Attaccalite, C; Grüning, M; Amara, H; Latil, S; Ducastelle, F Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride Journal Article Phys. Rev. B, 98 , pp. 165126, 2018. @article{PhysRevB.98.165126, title = {Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride}, author = {C. Attaccalite and M. Gr\"{u}ning and H. Amara and S. Latil and F. Ducastelle}, url = {https://link.aps.org/doi/10.1103/PhysRevB.98.165126}, doi = {10.1103/PhysRevB.98.165126}, year = {2018}, date = {2018-10-01}, journal = {Phys. Rev. B}, volume = {98}, pages = {165126}, publisher = {American Physical Society}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Sponza, L; Amara, H; Attaccalite, C; Latil, S; Galvani, T; Paleari, F; Wirtz, L; Ducastelle, F Direct and indirect excitons in boron nitride polymorphs: A story of atomic configuration and electronic correlation Journal Article Phys. Rev. B, 98 , pp. 125206, 2018. @article{PhysRevB.98.125206, title = {Direct and indirect excitons in boron nitride polymorphs: A story of atomic configuration and electronic correlation}, author = {L. Sponza and H. Amara and C. Attaccalite and S. Latil and T. Galvani and F. Paleari and L. Wirtz and F. Ducastelle}, url = {https://link.aps.org/doi/10.1103/PhysRevB.98.125206}, doi = {10.1103/PhysRevB.98.125206}, year = {2018}, date = {2018-09-01}, journal = {Phys. Rev. B}, volume = {98}, pages = {125206}, publisher = {American Physical Society}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Jiang, M; Devincre, B; Monnet, G Effects of the grain size and shape on the flow stress: A dislocation dynamics study Journal Article International Journal of Plasticity, 2018. @article{Jiang2018, title = {Effects of the grain size and shape on the flow stress: A dislocation dynamics study}, author = {M Jiang and B Devincre and G Monnet}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054010775&doi=10.1016%2fj.ijplas.2018.09.008&partnerID=40&md5=e5034b7ee8d823387d9bbe1fbdf50184}, doi = {10.1016/j.ijplas.2018.09.008}, year = {2018}, date = {2018-01-01}, journal = {International Journal of Plasticity}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Magnin, Y; Amara, H; Ducastelle, F; Loiseau, A; Bichara, C Entropy-driven stability of chiral single-walled carbon nanotubes Journal Article Science, 362 (6411), pp. 212–215, 2018, ISSN: 0036-8075. @article{Magnin2018, title = {Entropy-driven stability of chiral single-walled carbon nanotubes}, author = {Y. Magnin and H. Amara and F. Ducastelle and A. Loiseau and C. Bichara}, url = {http://www.sciencemag.org/lookup/doi/10.1126/science.aat6228}, doi = {10.1126/science.aat6228}, issn = {0036-8075}, year = {2018}, date = {2018-01-01}, journal = {Science}, volume = {362}, number = {6411}, pages = {212--215}, abstract = {textlessptextgreaterSingle-walled carbon nanotubes are hollow cylinders that can grow centimeters long via carbon incorporation at the interface with a catalyst. They display semiconducting or metallic characteristics, depending on their helicity, which is determined during their growth. To support the quest for a selective synthesis, we develop a thermodynamic model that relates the tube-catalyst interfacial energies, temperature, and the resulting tube chirality. We show that nanotubes can grow chiral because of the configurational entropy of their nanometer-sized edge, thus explaining experimentally observed temperature evolutions of chiral distributions. Taking the chemical nature of the catalyst into account through interfacial energies, we derive structural maps and phase diagrams that will guide a rational choice of a catalyst and growth parameters toward a better selectivity.textless/ptextgreater}, keywords = {}, pubstate = {published}, tppubtype = {article} } textlessptextgreaterSingle-walled carbon nanotubes are hollow cylinders that can grow centimeters long via carbon incorporation at the interface with a catalyst. They display semiconducting or metallic characteristics, depending on their helicity, which is determined during their growth. To support the quest for a selective synthesis, we develop a thermodynamic model that relates the tube-catalyst interfacial energies, temperature, and the resulting tube chirality. We show that nanotubes can grow chiral because of the configurational entropy of their nanometer-sized edge, thus explaining experimentally observed temperature evolutions of chiral distributions. Taking the chemical nature of the catalyst into account through interfacial energies, we derive structural maps and phase diagrams that will guide a rational choice of a catalyst and growth parameters toward a better selectivity.textless/ptextgreater |
Paleari, F; Galvani, T; Amara, H; Ducastelle, F; Molina-Sánchez, A; Wirtz, L Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization Journal Article 2D Materials, 5 (March), pp. 29–31, 2018, ISSN: 2053-1583. @article{Paleari2018, title = {Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization}, author = {F. Paleari and T. Galvani and H. Amara and F. Ducastelle and A. Molina-S\'{a}nchez and L. Wirtz}, url = {http://arxiv.org/abs/1803.00982}, doi = {10.1088/2053-1583/aad586}, issn = {2053-1583}, year = {2018}, date = {2018-01-01}, journal = {2D Materials}, volume = {5}, number = {March}, pages = {29--31}, abstract = {Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both $backslash$textitab initio simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of the excitonic wavefunctions and the selection rules for their coupling to incoming light. We show that for $N textgreater 2$, one can distinguish between surface excitons that are mostly localized on the outer layers and inner excitons, leading to an asymmetry in the energy separation between split excitonic states. In particular, the bound surface excitons lie lower in energy than their inner counterparts. Additionally, this enables us to show how the layer thickness affects the shape of the absorption spectrum.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both $backslash$textitab initio simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of the excitonic wavefunctions and the selection rules for their coupling to incoming light. We show that for $N textgreater 2$, one can distinguish between surface excitons that are mostly localized on the outer layers and inner excitons, leading to an asymmetry in the energy separation between split excitonic states. In particular, the bound surface excitons lie lower in energy than their inner counterparts. Additionally, this enables us to show how the layer thickness affects the shape of the absorption spectrum. |
Balboa, H; Van Brutzel, L; Chartier, A; Le Bouar, Y Damage characterization of (U,Pu)O2 under irradiation by molecular dynamics simulations Journal Article Journal of Nuclear Materials, 512 , pp. 440 - 449, 2018, ISSN: 0022-3115. @article{BALBOA2018440, title = {Damage characterization of (U,Pu)O2 under irradiation by molecular dynamics simulations}, author = {Balboa, H. and Van Brutzel, L. and Chartier, A. and Le Bouar, Y.}, url = {http://www.sciencedirect.com/science/article/pii/S0022311518306251}, doi = {https://doi.org/10.1016/j.jnucmat.2018.07.056}, issn = {0022-3115}, year = {2018}, date = {2018-01-01}, journal = {Journal of Nuclear Materials}, volume = {512}, pages = {440 - 449}, abstract = {Abstract Molecular dynamics simulations have been carried out to investigate the primary radiation damage in (U1-y,Puy)O2 solid solution for various temperatures and plutonium contents. This radiation assessment consists of four different studies: 1) defect formation energies; 2) Frenkel pair recombination; 3) displacement cascades; and 4) the dose effect modelled by the Frenkel pair accumulation method. Two empirical potentials - coined by Cooper and Potashnikov - are used. Overall, results obtained with both potentials show the same trend. However, kinetics of point defect recombination are significantly slower with Cooper potential implying creation of small disordered region with high energy displacement cascades. The evolution of the primary damage with increasing dose follows the same steps as those found previously in pure UO2. First, point defects are created. Subsequently, they cluster and form small Frank loops, which in turn transform and grow into unfaulted loops. We demonstrate also that higher temperatures accelerate the production of dislocations shifting their creation to lower doses. The effect of plutonium content is also evidenced, especially with Cooper potential. It shows that the dislocation density decreases when the plutonium content increases.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Abstract Molecular dynamics simulations have been carried out to investigate the primary radiation damage in (U1-y,Puy)O2 solid solution for various temperatures and plutonium contents. This radiation assessment consists of four different studies: 1) defect formation energies; 2) Frenkel pair recombination; 3) displacement cascades; and 4) the dose effect modelled by the Frenkel pair accumulation method. Two empirical potentials - coined by Cooper and Potashnikov - are used. Overall, results obtained with both potentials show the same trend. However, kinetics of point defect recombination are significantly slower with Cooper potential implying creation of small disordered region with high energy displacement cascades. The evolution of the primary damage with increasing dose follows the same steps as those found previously in pure UO2. First, point defects are created. Subsequently, they cluster and form small Frank loops, which in turn transform and grow into unfaulted loops. We demonstrate also that higher temperatures accelerate the production of dislocations shifting their creation to lower doses. The effect of plutonium content is also evidenced, especially with Cooper potential. It shows that the dislocation density decreases when the plutonium content increases. |
Acharya, Swagata; Pashov, Dimitar; Weber, Cédric; Park, Hyowon; Sponza, Lorenzo; van Schilfgaarde, Mark Evening out the spin and charge parity to increase T$_c$ in unconventional superconductor Sr_2RuO_4 Journal Article Communications Physics, (2019), pp. 4–11, 2018, ISSN: 23993650. @article{Acharya2018, title = {Evening out the spin and charge parity to increase T$_c$ in unconventional superconductor Sr_2RuO_4}, author = {Swagata Acharya and Dimitar Pashov and C\'{e}dric Weber and Hyowon Park and Lorenzo Sponza and Mark van Schilfgaarde}, url = {http://arxiv.org/abs/1811.05143}, doi = {10.1038/s42005-019-0254-1}, issn = {23993650}, year = {2018}, date = {2018-01-01}, journal = {Communications Physics}, number = {2019}, pages = {4--11}, publisher = {Springer US}, abstract = {Unconventional superconductivity in Sr$_2$RuO$_4$ has been intensively studied for decades. The origin and nature of the pairing continues to be widely debated, in particular, the possibility of a triplet origin of Cooper pairs. However, complexity of Sr$_2$RuO$_4$ with multiple low-energy scales, involving subtle interplay among spin, charge and orbital degrees of freedom, calls for advanced theoretical approaches which treat on equal footing all electronic effects. Here we develop a novel approach, a detailed $backslash$emphab initio theory, coupling quasiparticle self-consistent $backslash$emphGW approximation with dynamical mean field theory (DMFT), including both local and non-local correlations. We report that the superconducting instability has multiple triplet and singlet components. In the unstrained case the triplet eigenvalues are larger than the singlets. Under uniaxial strain, the triplet eigenvalues drop rapidly and the singlet components increase. This is concomitant with our observation of spin and charge fluctuations shifting closer to wave-vectors favoring singlet pairing in the Brillouin zone. We identify a complex mechanism where charge fluctuations and spin fluctuations co-operate in the even-parity channel under strain leading to increment in $T_c$, thus proposing a novel mechanism for pushing the frontier of $T_c$ in unconventional `triplet' superconductors.}, keywords = {}, pubstate = {published}, tppubtype = {article} } Unconventional superconductivity in Sr$_2$RuO$_4$ has been intensively studied for decades. The origin and nature of the pairing continues to be widely debated, in particular, the possibility of a triplet origin of Cooper pairs. However, complexity of Sr$_2$RuO$_4$ with multiple low-energy scales, involving subtle interplay among spin, charge and orbital degrees of freedom, calls for advanced theoretical approaches which treat on equal footing all electronic effects. Here we develop a novel approach, a detailed $backslash$emphab initio theory, coupling quasiparticle self-consistent $backslash$emphGW approximation with dynamical mean field theory (DMFT), including both local and non-local correlations. We report that the superconducting instability has multiple triplet and singlet components. In the unstrained case the triplet eigenvalues are larger than the singlets. Under uniaxial strain, the triplet eigenvalues drop rapidly and the singlet components increase. This is concomitant with our observation of spin and charge fluctuations shifting closer to wave-vectors favoring singlet pairing in the Brillouin zone. We identify a complex mechanism where charge fluctuations and spin fluctuations co-operate in the even-parity channel under strain leading to increment in $T_c$, thus proposing a novel mechanism for pushing the frontier of $T_c$ in unconventional `triplet' superconductors. |
Samaee, V; Gatti, R; Devincre, B; Pardoen, T; Schryvers, D; Idrissi, H Dislocation driven nanosample plasticity: new insights from quantitative in-situ TEM tensile testing Journal Article Scientific Reports, 8 (1), 2018. @article{Samaee2018, title = {Dislocation driven nanosample plasticity: new insights from quantitative in-situ TEM tensile testing}, author = {V Samaee and R Gatti and B Devincre and T Pardoen and D Schryvers and H Idrissi}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85051631529&doi=10.1038%2fs41598-018-30639-8&partnerID=40&md5=6d3ad7aff1b0f8dcafd292b0884fc040}, doi = {10.1038/s41598-018-30639-8}, year = {2018}, date = {2018-01-01}, journal = {Scientific Reports}, volume = {8}, number = {1}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Epishin, A; Fedelich, B; Nolze, G; Schriever, S; Feldmann, T; Ijaz, M F; Viguier, B; Poquillon, D; Le Bouar, Y; Ruffini, A; Finel, A Creep of Single Crystals of Nickel-Based Superalloys at Ultra-High Homologous Temperature Journal Article Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, 49 (9), pp. 3973-3987, 2018. @article{Epishin20183973, title = {Creep of Single Crystals of Nickel-Based Superalloys at Ultra-High Homologous Temperature}, author = {Epishin, A. and Fedelich, B. and Nolze, G. and Schriever, S. and Feldmann, T. and Ijaz, M.F. and Viguier, B. and Poquillon, D. and Le Bouar, Y. and Ruffini, A. and Finel, A.}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85048483934&doi=10.1007%2fs11661-018-4729-6&partnerID=40&md5=e3c941637e1cdaff8aed063c6fdfbe35}, doi = {10.1007/s11661-018-4729-6}, year = {2018}, date = {2018-01-01}, journal = {Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science}, volume = {49}, number = {9}, pages = {3973-3987}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Livet, F; Fèvre, M; Beutier, G; Zontone, F; Chushkin, Y; Sutton, M Measuring the dynamical critical exponent of an ordering alloy using x-ray photon correlation spectroscopy Journal Article Physical Review B, 98 (1), 2018. @article{Livet2018, title = {Measuring the dynamical critical exponent of an ordering alloy using x-ray photon correlation spectroscopy}, author = {F Livet and M F\`{e}vre and G Beutier and F Zontone and Y Chushkin and M Sutton}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85050533557&doi=10.1103%2fPhysRevB.98.014202&partnerID=40&md5=e36558c1851fc9aca6278ea3c3a0739d}, doi = {10.1103/PhysRevB.98.014202}, year = {2018}, date = {2018-01-01}, journal = {Physical Review B}, volume = {98}, number = {1}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Finel, A; Le Bouar, Y; Dabas, B; Appolaire, B; Yamada, Y; Mohri, T Sharp Phase Field Method Journal Article Physical Review Letters, 121 (2), 2018. @article{Finel2018, title = {Sharp Phase Field Method}, author = {Finel, A. and Le Bouar, Y. and Dabas, B. and Appolaire, B. and Yamada, Y. and Mohri, T. }, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049907262&doi=10.1103%2fPhysRevLett.121.025501&partnerID=40&md5=213f4231fdc9c0efb238e1d94ed4e53f}, doi = {10.1103/PhysRevLett.121.025501}, year = {2018}, date = {2018-01-01}, journal = {Physical Review Letters}, volume = {121}, number = {2}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Nejezchlebová, J; Seiner, H; Sedlák, P; Landa, M; Šmilauerová, J; Aeby-Gautier, E; Denand, B; Dehmas, M; Appolaire, B On the complementarity between resistivity measurement and ultrasonic measurement for in-situ characterization of phase transitions in Ti-alloys Journal Article Journal of Alloys and Compounds, 762 , pp. 868-872, 2018. @article{Nejezchlebov\'{a}2018868, title = {On the complementarity between resistivity measurement and ultrasonic measurement for in-situ characterization of phase transitions in Ti-alloys}, author = {J Nejezchlebov\'{a} and H Seiner and P Sedl\'{a}k and M Landa and J \v{S}milauerov\'{a} and E Aeby-Gautier and B Denand and M Dehmas and B Appolaire}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047642916&doi=10.1016%2fj.jallcom.2018.05.173&partnerID=40&md5=b89819e3ed5434393568fbe50ca2451c}, doi = {10.1016/j.jallcom.2018.05.173}, year = {2018}, date = {2018-01-01}, journal = {Journal of Alloys and Compounds}, volume = {762}, pages = {868-872}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Altinkurt, G; Fèvre, M; Geandier, G; Dehmas, M; Robach, O; Micha, J -S Journal of Materials Science, 53 (11), pp. 8567-8589, 2018. @article{Altinkurt20188567, title = {Local strain redistribution in a coarse-grained nickel-based superalloy subjected to shot-peening, fatigue or thermal exposure investigated using synchrotron X-ray Laue microdiffraction}, author = {G Altinkurt and M F\`{e}vre and G Geandier and M Dehmas and O Robach and J -S Micha}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042221942&doi=10.1007%2fs10853-018-2144-4&partnerID=40&md5=38da54b70dcccf40488c9f0262903162}, doi = {10.1007/s10853-018-2144-4}, year = {2018}, date = {2018-01-01}, journal = {Journal of Materials Science}, volume = {53}, number = {11}, pages = {8567-8589}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Ask, A; Forest, S; Appolaire, B; Ammar, K; Salman, O U A Cosserat crystal plasticity and phase field theory for grain boundary migration Journal Article Journal of the Mechanics and Physics of Solids, 115 , pp. 167-194, 2018. @article{Ask2018167, title = {A Cosserat crystal plasticity and phase field theory for grain boundary migration}, author = {A Ask and S Forest and B Appolaire and K Ammar and O U Salman}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044478139&doi=10.1016%2fj.jmps.2018.03.006&partnerID=40&md5=620bd704ab5979ea7a8d20516665e758}, doi = {10.1016/j.jmps.2018.03.006}, year = {2018}, date = {2018-01-01}, journal = {Journal of the Mechanics and Physics of Solids}, volume = {115}, pages = {167-194}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Locq, D; Martin, M; Ramusat, C; Fossard, F; Perrut, M γ′ Precipitation Study of a Co-Ni-Based Alloy Journal Article Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, pp. 1-11, 2018. @article{Locq20181, title = {γ′ Precipitation Study of a Co-Ni-Based Alloy}, author = {D Locq and M Martin and C Ramusat and F Fossard and M Perrut}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047240874&doi=10.1007%2fs11661-018-4689-x&partnerID=40&md5=6ea3623cce1fc1d7c12681b710e0c909}, doi = {10.1007/s11661-018-4689-x}, year = {2018}, date = {2018-01-01}, journal = {Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science}, pages = {1-11}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Martinez-Gordillo, R; Varvenne, C; Amara, H; Bichara, C Ni2 C surface carbide to catalyze lowerature graphene growth Journal Article Physical Review B, 97 (20), 2018. @article{Martinez-Gordillo2018, title = {Ni2 C surface carbide to catalyze lowerature graphene growth}, author = {R Martinez-Gordillo and C Varvenne and H Amara and C Bichara}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047467034&doi=10.1103%2fPhysRevB.97.205431&partnerID=40&md5=b62a808184fb8e60101d614aeb29e692}, doi = {10.1103/PhysRevB.97.205431}, year = {2018}, date = {2018-01-01}, journal = {Physical Review B}, volume = {97}, number = {20}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Fèvre, M; Le Bouar, Y; Finel, A Thermodynamics of phase-separating nanoalloys: Single particles and particle assemblies Journal Article Physical Review B, 97 (19), 2018. @article{F\`{e}vre2018, title = {Thermodynamics of phase-separating nanoalloys: Single particles and particle assemblies}, author = {F\`{e}vre, M. and Le Bouar, Y. and Finel, A.}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047198181&doi=10.1103%2fPhysRevB.97.195404&partnerID=40&md5=0f756c396c4ed224e477e55aa6e64cae}, doi = {10.1103/PhysRevB.97.195404}, year = {2018}, date = {2018-01-01}, journal = {Physical Review B}, volume = {97}, number = {19}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
He, M; Magnin, Y; Jiang, H; Amara, H; Kauppinen, E I; Loiseau, A; Bichara, C Growth modes and chiral selectivity of single-walled carbon nanotubes Journal Article Nanoscale, 10 (14), pp. 6744-6750, 2018. @article{He20186744, title = {Growth modes and chiral selectivity of single-walled carbon nanotubes}, author = {M He and Y Magnin and H Jiang and H Amara and E I Kauppinen and A Loiseau and C Bichara}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045150380&doi=10.1039%2fc7nr09539b&partnerID=40&md5=b043ced3b6502e10b31befc62d460eb9}, doi = {10.1039/c7nr09539b}, year = {2018}, date = {2018-01-01}, journal = {Nanoscale}, volume = {10}, number = {14}, pages = {6744-6750}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Sponza, L; Amara, H; Ducastelle, F; Loiseau, A; Attaccalite, C Exciton interference in hexagonal boron nitride Journal Article Physical Review B, 97 (7), 2018. @article{Sponza2018, title = {Exciton interference in hexagonal boron nitride}, author = {L Sponza and H Amara and F Ducastelle and A Loiseau and C Attaccalite}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042201336&doi=10.1103%2fPhysRevB.97.075121&partnerID=40&md5=379933e5c6121a772ac73788dcad8db0}, doi = {10.1103/PhysRevB.97.075121}, year = {2018}, date = {2018-01-01}, journal = {Physical Review B}, volume = {97}, number = {7}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Lu, C; Piven, K; Qi, Q; Zhang, J; Hug, G; Jankowiak, A Substitution behavior of Si atoms in the Ti2AlC ceramics Journal Article Acta Materialia, 144 , pp. 543-551, 2018. @article{Lu2018543, title = {Substitution behavior of Si atoms in the Ti2AlC ceramics}, author = {C Lu and K Piven and Q Qi and J Zhang and G Hug and A Jankowiak}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85034087471&doi=10.1016%2fj.actamat.2017.11.002&partnerID=40&md5=13ab9d9b3b326a43ad18bef2162dbf80}, doi = {10.1016/j.actamat.2017.11.002}, year = {2018}, date = {2018-01-01}, journal = {Acta Materialia}, volume = {144}, pages = {543-551}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Chmielewski, A; Nelayah, J; Amara, H; Creuze, J; Alloyeau, D; Wang, G; Ricolleau, C Direct Measurement of the Surface Energy of Bimetallic Nanoparticles: Evidence of Vegard's Rulelike Dependence Journal Article Physical Review Letters, 120 (2), 2018. @article{Chmielewski2018, title = {Direct Measurement of the Surface Energy of Bimetallic Nanoparticles: Evidence of Vegard's Rulelike Dependence}, author = {A Chmielewski and J Nelayah and H Amara and J Creuze and D Alloyeau and G Wang and C Ricolleau}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85040444946&doi=10.1103%2fPhysRevLett.120.025901&partnerID=40&md5=55e2d696a6d57e84e8e0deb668e7b585}, doi = {10.1103/PhysRevLett.120.025901}, year = {2018}, date = {2018-01-01}, journal = {Physical Review Letters}, volume = {120}, number = {2}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Gaufrès, E; Marcet, S; Aymong, V; Tang, N Y -W; Favron, A; Thouin, F; Allard, C; Rioux, D; Cottenye, N; Verhaegen, M; Martel, R Hyperspectral Raman imaging using Bragg tunable filters of graphene and other low-dimensional materials Journal Article Journal of Raman Spectroscopy, 49 (1), pp. 174-182, 2018. @article{Gaufr\`{e}s2018174, title = {Hyperspectral Raman imaging using Bragg tunable filters of graphene and other low-dimensional materials}, author = {E Gaufr\`{e}s and S Marcet and V Aymong and N Y -W Tang and A Favron and F Thouin and C Allard and D Rioux and N Cottenye and M Verhaegen and R Martel}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85034865530&doi=10.1002%2fjrs.5298&partnerID=40&md5=d14c1b2c64a2d049595b5384186c5d92}, doi = {10.1002/jrs.5298}, year = {2018}, date = {2018-01-01}, journal = {Journal of Raman Spectroscopy}, volume = {49}, number = {1}, pages = {174-182}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
2017 |
Journal Articles |
Rovaris, Fabrizio; Isa, Fabio; Gatti, Riccardo; Jung, Arik; Isella, Giovanni; Montalenti, Francesco; von Känel, Hans Three-dimensional SiGe/Si heterostructures: Switching the dislocation sign by substrate under-etching Journal Article Phys. Rev. Materials, 1 , pp. 073602, 2017. @article{PhysRevMaterials.1.073602, title = {Three-dimensional SiGe/Si heterostructures: Switching the dislocation sign by substrate under-etching}, author = {Fabrizio Rovaris and Fabio Isa and Riccardo Gatti and Arik Jung and Giovanni Isella and Francesco Montalenti and Hans von K\"{a}nel}, url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.1.073602}, doi = {10.1103/PhysRevMaterials.1.073602}, year = {2017}, date = {2017-12-01}, journal = {Phys. Rev. Materials}, volume = {1}, pages = {073602}, publisher = {American Physical Society}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Carpentier, D; Jourdan, T; Bouar, Le Y; Marinica, M -C Effect of saddle point anisotropy of point defects on their absorption by dislocations and cavities Journal Article Acta Materialia, 136 , pp. 323-334, 2017. @article{Carpentier2017323, title = {Effect of saddle point anisotropy of point defects on their absorption by dislocations and cavities}, author = {D Carpentier and T Jourdan and Le Y Bouar and M -C Marinica}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85023596626&doi=10.1016%2fj.actamat.2017.07.013&partnerID=40&md5=e9c9f44ebe86000de1962b0d78fc661e}, doi = {10.1016/j.actamat.2017.07.013}, year = {2017}, date = {2017-01-01}, journal = {Acta Materialia}, volume = {136}, pages = {323-334}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Stenger, I; Schu, L; Boukhicha, M; Berini, B; Plaçais, B; Loiseau, A; Barjon, J Low frequency Raman spectroscopy of few-atomic-layer thick hBN crystals Journal Article 2D Materials, 4 (3), 2017. @article{Stenger2017, title = {Low frequency Raman spectroscopy of few-atomic-layer thick hBN crystals}, author = {I Stenger and L Schu and M Boukhicha and B Berini and B Pla\c{c}ais and A Loiseau and J Barjon}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85029170092&doi=10.1088%2f2053-1583%2faa77d4&partnerID=40&md5=0ec6dbb65270c1bd50b25561242c8cf1}, doi = {10.1088/2053-1583/aa77d4}, year = {2017}, date = {2017-01-01}, journal = {2D Materials}, volume = {4}, number = {3}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Lu, C; Sun, L; Zhang, J; Qi, Q; Hug, G Brazing mechanisms of the Ti2AlC joints using a pure Al filler metal Journal Article Ceramics International, 43 (12), pp. 8579-8584, 2017. @article{Lu20178579, title = {Brazing mechanisms of the Ti2AlC joints using a pure Al filler metal}, author = {C Lu and L Sun and J Zhang and Q Qi and G Hug}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85017462834&doi=10.1016%2fj.ceramint.2017.03.113&partnerID=40&md5=d1b0a747269fd0ab3071e3879a97f5c7}, doi = {10.1016/j.ceramint.2017.03.113}, year = {2017}, date = {2017-01-01}, journal = {Ceramics International}, volume = {43}, number = {12}, pages = {8579-8584}, keywords = {}, pubstate = {published}, tppubtype = {article} } |
Aguiar-Hualde, J -M; Magnin, Y; Amara, H; Bichara, C Probing the role of carbon solubility in transition metal catalyzing single-walled carbon nanotubes growth Journal Article Carbon, 120 , pp. 226-232, 2017. @article{Aguiar-Hualde2017226, title = {Probing the role of carbon solubility in transition metal catalyzing single-walled carbon nanotubes growth}, author = {J -M Aguiar-Hualde and Y Magnin and H Amara and C Bichara}, url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85019258945&doi=10.1016%2fj.carbon.2017.05.035&partnerID=40&md5=f0076a7982e0347bdb5e57cad4d87b93}, doi = {10.1016/j.carbon.2017.05.035}, year = {2017}, date = {2017-01-01}, journal = {Carbon}, volume = {120}, pages = {226-232}, keywords = {}, pubstate = {published}, tppubtype = {article} } |