Publications

@article{Pierret_2022,

title = {Dielectric permittivity, conductivity and breakdown field of hexagonal boron nitride},

author = {A Pierret and D Mele and H Graef and J Palomo and T Taniguchi and K Watanabe and Y Li and B Toury and C Journet and P Steyer and V Garnier and A Loiseau and J-M Berroir and E Bocquillon and G F\`{e}ve and C Voisin and E Baudin and M Rosticher and B Pla\c{c}ais},

url = {https://doi.org/10.1088/2053-1591/ac4fe1},

doi = {10.1088/2053-1591/ac4fe1},

year  = {2022},

date = {2022-06-01},

journal = {Materials Research Express},

volume = {9},

number = {6},

pages = {065901},

publisher = {IOP Publishing},

abstract = {In view of the extensive use of hexagonal boron nitride (hBN) in 2D material electronics, it becomes important to refine its dielectric characterization in terms of low-field permittivity and high-field strength and conductivity up to the breakdown voltage. The present study aims at filling this gap using DC and RF transport in two Au-hBN-Au capacitor series of variable thickness in the 10\textendash100 nm range, made of large high-pressure, high-temperature (HPHT) crystals and a polymer derivative ceramics (PDC) crystals. We deduce an out-of-plane low field dielectric constant ϵ ∥ = 3.4 ± 0.2 consistent with the theoretical prediction of Ohba et al, that narrows down the generally accepted window ϵ ∥ = 3\textendash4. The DC-current leakage at high-field is found to obey the Frenkel-Pool law for thermally-activated trap-assisted electron transport with a dynamic dielectric constant ϵ ∥ ≃ 3.1 and a trap energy Φ B ≃ 1.3 eV, that is comparable with standard technologically relevant dielectrics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.105.165403,

title = {Effect of size on the surface energy of noble metal nanoparticles from analytical and numerical approaches},

author = {Hakim Amara and Jaysen Nelayah and J\'{e}r\^{o}me Creuze and Adrian Chmielewski and Damien Alloyeau and Christian Ricolleau and Bernard Legrand},

url = {https://link.aps.org/doi/10.1103/PhysRevB.105.165403},

doi = {10.1103/PhysRevB.105.165403},

year  = {2022},

date = {2022-04-01},

urldate = {2022-04-01},

journal = {Phys. Rev. B},

volume = {105},

issue = {16},

pages = {165403},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.105.144101,

title = {Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond},

author = {Alexis Front and Georg Daniel F\"{o}rster and Van-Truong Tran and Chu-Chun Fu and Cyrille Barreteau and Fran\c{c}ois Ducastelle and Hakim Amara},

url = {https://link.aps.org/doi/10.1103/PhysRevB.105.144101},

doi = {10.1103/PhysRevB.105.144101},

year  = {2022},

date = {2022-04-01},

urldate = {2022-04-01},

journal = {Phys. Rev. B},

volume = {105},

issue = {14},

pages = {144101},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ElMeligy_2022,

title = {Isothermal Oxidation of Ti3Al0.6Ga0.4C2 MAX Phase Solid Solution in Air at 1000 °C to 1300 °C},

author = {Tarek A. ElMeligy and Enrica Epifano and Maxim Sokol and Gilles Hug and Marcus Hans and Jochen M. Schneider and Michel W. Barsoum},

url = {https://doi.org/10.1149/1945-7111/ac58c1},

doi = {10.1149/1945-7111/ac58c1},

year  = {2022},

date = {2022-03-01},

urldate = {2022-03-01},

journal = {Journal of The Electrochemical Society},

volume = {169},

number = {3},

pages = {031510},

publisher = {The Electrochemical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{EPIFANO2022413370,

title = {Insertion and diffusion of N and C in γ\textendashTiAl: Theoretical study and comparison with O},

author = {E. Epifano and G. Hug and D. Conn\'{e}table},

url = {https://www.sciencedirect.com/science/article/pii/S0921452621005378},

doi = {https://doi.org/10.1016/j.physb.2021.413370},

issn = {0921-4526},

year  = {2022},

date = {2022-01-01},

journal = {Physica B: Condensed Matter},

volume = {624},

pages = {413370},

abstract = {Nitrogen and carbon play an important role in the oxidation of Ti-Al intermetallic alloys in air. The insertion and diffusion of these elements in the γ-TiAl phase are investigated by first-principle computations. The accommodation of C and N atoms in several likely interstitial positions has been evaluated using density functional theory (DFT) calculations. The results show that both carbon and nitrogen prefer Ti-rich environments. Then, considering the possible jumps among the stable and metastable interstitial sites, the diffusion coefficients have also been obtained from ab initio calculations. According to the Transitional State Theory, in order to compute atomic jump rates, diffusion energy barriers and vibrational modes need to be known. Herein, barrier energies are obtained using the Climbing Image Nudged Elastic Band method. Vibrational properties are computed using the finite displacement method. Finally, diffusion coefficients are obtained solving the transport equation in the infinite time limit, using an analytical approach. The obtained results are compared to the diffusion of oxygen in γ-TiAl, investigated in previous studies. An anisotropic diffusion is obtained for all the interstitial species.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{BARUFFI2022111057,

title = {Atomistic simulation of martensite microstructural evolution during temperature driven β→α transition in pure titanium},

author = {C. Baruffi and A. Finel and Y. Le Bouar and B. Bacroix and O. U. Salman},

url = {https://www.sciencedirect.com/science/article/pii/S0927025621007321},

doi = {https://doi.org/10.1016/j.commatsci.2021.111057},

issn = {0927-0256},

year  = {2022},

date = {2022-01-01},

journal = {Computational Materials Science},

volume = {203},

pages = {111057},

abstract = {Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the correlations between the processing parameters and the mechanisms involved in the microstructure formation and evolution. In this work, we study the temperature-induced phase transition from BCC to HCP in pure titanium by atomistic modeling and investigate the influence of local stress conditions on the final martensite morphology. We simulate the transition under different stress conditions and carry a detailed analysis of the microstructural evolution during transition using a deformation gradient map that characterizes the local lattice distortion. The analysis of final martensite morphologies shows how mechanical constraints influence the number of selected variants and the number/type of defects in the final microstructure. We give insight on the origin and structure of different interfaces experimentally observed, such as inter-variant boundaries and antiphase defects. In particular, we show how antiphase defects originate from the two-fold degeneracy shuffling displacement arriving during the transition and how the triple junction formation drives the texture evolution when local stresses prevent a free shape change of the matrix surrounding the growing martensite nuclei.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{JAWALE2022523,

title = {Carbon nanotube-polyoxometalate nanohybrids as efficient electro-catalysts for the hydrogen evolution reaction},

author = {Dhanaji V. Jawale and Fr\'{e}d\'{e}ric Fossard and Fr\'{e}d\'{e}ric Miserque and Val\'{e}rie Geertsen and Anne-Lucie Teillout and Pedro Oliveira and Isra\"{e}l M. Mbomekall\'{e} and Edmond Gravel and Eric Doris},

url = {https://www.sciencedirect.com/science/article/pii/S0008622321011246},

doi = {https://doi.org/10.1016/j.carbon.2021.11.046},

issn = {0008-6223},

year  = {2022},

date = {2022-01-01},

journal = {Carbon},

volume = {188},

pages = {523-532},

abstract = {Electroactive hybrid nanomaterials were assembled by non-covalent, layer-by-layer deposition of tungsten-based polyoxometalates on carbon nanotubes. Chemical functionalization permitted access to nanotubes densely and homogeneously covered with polyoxometalates. Electrochemical characterisation of the nanohybrids highlighted the beneficial contribution of the nanotube platform to the overall stability of the immobilized POM species, and to the enhancement of their catalytic performances when applied to the hydrogen evolution reaction.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{JIANG2022103181,

title = {Grain size effect of FCC polycrystal: A new CPFEM approach based on surface geometrically necessary dislocations},

author = {Maoyuan Jiang and Zhengxuan Fan and Serge Kruch and Benoit Devincre},

url = {https://www.sciencedirect.com/science/article/pii/S0749641921002473},

doi = {https://doi.org/10.1016/j.ijplas.2021.103181},

issn = {0749-6419},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Plasticity},

volume = {150},

pages = {103181},

abstract = {A multiscale modeling methodology involving discrete dislocation dynamics (DDD) and crystal plasticity finite element method (CPFEM) was used to study the grain size effect in FCC polycrystalline plasticity. The developed model is based on the dislocation density storage-recovery framework and is expanded to the scale of slip systems. DDD simulations were used to establish a constitutive law incorporating the main dislocation mechanisms that are involved in the strain hardening process observed in monotonically deformed FCC polycrystals. This was achieved by calculating the key features controlling the accumulation of the forest dislocation density within the grains and the polarized dislocation density at the grain boundaries during plastic deformation. The model was then integrated with a CPFEM model at the polycrystalline aggregate scale to compute short- and long-range internal stresses within the grains. These simulations quantitatively reproduced the deformation curves of the FCC polycrystals as a function of grain size. Because of its predictive ability to reproduce the Hall\textendashPetch effect in a physically justified approach, the proposed framework has significant potential for further applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Front2022,

title = {Trends of chemical ordering in Pt-based nanoalloys},

author = {Alexis Front and Christine Mottet},

url = {https://doi.org/10.1007/s00214-021-02861-7},

doi = {10.1007/s00214-021-02861-7},

issn = {1432-881X},

year  = {2022},

date = {2022-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {141},

number = {1},

pages = {1--6},

publisher = {Springer Berlin Heidelberg},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kumar2022,

title = {Induced structural modifications in ZnS nanowires via physical state of catalyst: Highlights of 15R crystal phase},

author = {Sumit Kumar and Fr\'{e}d\'{e}ric Fossard and Ga\"{e}lle Amiri and Jean Michel Chauveau and Vincent Sallet},

doi = {10.1007/s12274-021-3487-8},

issn = {19980000},

year  = {2022},

date = {2022-01-01},

journal = {Nano Research},

volume = {15},

number = {1},

pages = {377--385},

abstract = {Peculiar and unique growth mechanisms involved in semiconductor nanowires (NWs) pave the way to the achievement of new crystallographic phases and remarkable material properties, and hence, studying polytypism in semiconductor NWs arouses a strong interest for the next generation of electronic and photonic applications. In this context, the growth of ZnS nanowires has been investigated, as bulk ZnS compound exhibits numerous unstable polytypes at high temperatures, but their stable occurrence is highly anticipated in a nanowire due to its special quasi-dimensional shape and growth modes. In this work, the idea is to provide a change in the growth mechanism via the physical state of catalyst droplet (liquid or solid) and hence, study the induced structural modifications in ZnS nanowires. The HRTEM images of VLS (via liquid alloyed catalyst) grown ZnS NWs show periodic stacking faults, which is precisely identified as a stacking sequence of cubic or hexagonal individual planes leading to an astonishing 15R crystal polymorph. This crystallographic phase is observed for the first time in nanowires. Contrastingly, NWs grown with VSS (via solid catalyst) show crystal polytypes of zinc blende and wurtzite. We calculate and discuss the role of cohesive energies in the formation of such ZnS polytypes. Further, we present the selection rules for the crystallization of such 15R structure in NWs and discuss the involved VLS and VSS growth mechanisms leading to the formation of different crystal phases.[Figure not available: see fulltext.].},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{JIANG2022111328,

title = {Uncovering the existence of anti-backstress associated with dislocations accumulated at grain boundaries during plastic deformation},

author = {Maoyuan Jiang and Benoit Devincre},

url = {https://www.sciencedirect.com/science/article/pii/S092702562200115X},

doi = {https://doi.org/10.1016/j.commatsci.2022.111328},

issn = {0927-0256},

year  = {2022},

date = {2022-01-01},

journal = {Computational Materials Science},

volume = {208},

pages = {111328},

abstract = {The influence of the grain orientation on the long-range internal stress associated with the accumulation of geometrically necessary dislocations (GNDs) during plastic deformation is numerically investigated. GNDs stored at grain boundaries (GBs) do not systematically generate a backstress inside grains. Surprisingly, long-range anti-backstress promoting dislocation dynamics and plastic strain inside grains arises at certain GBs interfaces from the accumulation of GNDs. This discovery on one important elementary mechanism affecting the macroscopic mechanical behavior of polycrystals provides guidelines to improve the physical content of current crystal plasticity models.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RUFFINI2022111118,

title = {Dislocations interacting with a pore in an elastically anisotropic single crystal nickel-base superalloy during hot isostatic pressing},

author = {A. Ruffini and Y. Le Bouar and A. Finel and A. I. Epishin and B. Fedelich and T. Feldmann and B. Viguier and D. Poquillon},

url = {https://www.sciencedirect.com/science/article/pii/S0927025621007850},

doi = {https://doi.org/10.1016/j.commatsci.2021.111118},

issn = {0927-0256},

year  = {2022},

date = {2022-01-01},

journal = {Computational Materials Science},

volume = {204},

pages = {111118},

abstract = {The formation of pores in CMSX-4 nickel based superalloys is detrimental to the service life of the material. A way to avoid the problem is to treat the superalloys under Hot Isostatic Pressing (HIP), which enables a large volume fraction of pores to be annihilated. This paper aims to understand the contribution of plastic activity related to the gliding of dislocations on the pore annihilation. Simulations based on a phase-field model of dislocation are performed and make it possible to consider the strong anisotropy of the CMSX-4 under HIP conditions in conjunction to the strong elastic heterogeneity introduced by the pore. For pores with a radius of few micrometers, it is shown that edge parts of dislocation lines that present an extra half atomic plane oriented towards the pore are stacked above and under it in the direction which is perpendicular to their slip-planes, causing an increase of the number of dislocation along the four octahedral directions of the FCC single crystal which intersect the pore center. Results are streamlined within the isotropic elastic theory of dislocations. Effects of elastic anisotropy and dislocation reactions are also investigated in order to specify what would be the dislocation configuration around a pore in CMSX-4 under HIP conditions. Notably, the elastic anisotropy is shown to significantly modify the arrangement of dislocations close to the pore equator. Simulations also allow for the characterization of pore/dislocation interactions when dislocations are involved in Low Angle Boundaries as experimentally observed.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D1GC04081B,

title = {Catalytic hydrothiolation of alkenes and alkynes using bimetallic RuRh nanoparticles on carbon nanotubes},

author = {Dhanaji V. Jawale and Jo\"{e}l Armel Tchuiteng Kouatchou and Fr\'{e}d\'{e}ric Fossard and Fr\'{e}d\'{e}ric Miserque and Val\'{e}rie Geertsen and Edmond Gravel and Eric Doris},

url = {http://dx.doi.org/10.1039/D1GC04081B},

doi = {10.1039/D1GC04081B},

year  = {2022},

date = {2022-01-01},

journal = {Green Chem.},

volume = {24},

issue = {3},

pages = {1231-1237},

publisher = {The Royal Society of Chemistry},

abstract = {A heterogeneous nanohybrid catalyst was assembled by immobilization of bimetallic ruthenium\textendashrhodium nanoparticles on carbon nanotubes. The hybrid material was characterized using various techniques evidencing dense coating of the tubes with monodisperse particles. The catalyst was applied to the hydrothiolation of alkenes and alkynes and behaved in a superior manner, compared to the monometallic counterparts. The system proved to be efficient under mild and sustainable conditions (low catalyst loading, room temperature, air atmosphere and green solvent) and could be recycled and reused with no loss of activity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{refId0,

title = {Modelling the statics and the dynamics of fluctuations in the ordering alloy AuAgZn2},

author = {Fr\'{e}d\'{e}ric Livet and Mathieu F`evre and Guillaume Beutier and Fadi Abouhilou and Mark Sutton},

url = {https://doi.org/10.1051/epjap/2022210284},

doi = {10.1051/epjap/2022210284},

year  = {2022},

date = {2022-01-01},

journal = {Eur. Phys. J. Appl. Phys.},

volume = {97},

pages = {25},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D2NR02478K,

title = {Colloidal synthesis of nanoparticles: from bimetallic to high entropy alloys},

author = {Cora Moreira Da Silva and Hakim Amara and F\'{e}d\'{e}ric Fossard and Armelle Girard and Annick Loiseau and Vincent Huc},

url = {http://dx.doi.org/10.1039/D2NR02478K},

doi = {10.1039/D2NR02478K},

year  = {2022},

date = {2022-01-01},

journal = {Nanoscale},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {At the nanoscale, the synthesis of a random alloy (i.e. without phase segregation, whatever the composition) by chemical synthesis remains a difficult task, even for simple binary type systems. In this context, a unique approach based on the colloidal route is proposed enabling the synthesis of face-centred cubic and monodisperse bimetallic, trimetallic, tetrametallic and pentametallic nanoparticles with diameters around 5 nm as solid solutions. The Fe\textendashCo\textendashNi\textendashPt\textendashRu alloy (and its subsets) is considered a challenging task as each element has fairly different physico-chemical properties. Particles are prepared by temperature-assisted co-reduction of metal acetylacetonate precursors in the presence of surfactants. It is highlighted how the correlation between precursors’ degradation temperatures and reduction potential values of the metal cations is the driving force to achieve a homogeneous distribution of all elements within the nanoparticles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D2CC01028C,

title = {Synthesis of highly calibrated CsPbBr3 nanocrystal perovskites by soft chemistry},

author = {C\'{e}dric R. Mayer and Hugo Levy-Falk and Maxime R\'{e}mond and Ga\"{e}lle Tripp\'{e}-Allard and Fr\'{e}d\'{e}ric Fossard and Maxime Vallet and Marc Lepeltier and Nicolas Guiblin and Jean-S\'{e}bastien Lauret and Damien Garrot and Emmanuelle Deleporte},

url = {http://dx.doi.org/10.1039/D2CC01028C},

doi = {10.1039/D2CC01028C},

year  = {2022},

date = {2022-01-01},

journal = {Chem. Commun.},

volume = {58},

issue = {40},

pages = {5960-5963},

publisher = {The Royal Society of Chemistry},

abstract = {A new synthetic method for preparing highly calibrated CsPbBr3 nanocrystal perovskites is described and analyzed using high-resolution scanning transmission electron microscopy. This new method based on soft chemistry leads to the large-scale production of nanocrystals. Such monodisperse nanocrystals allow for the deposition of homogeneous films, which provides new opportunities for the next generation of optoelectronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ceolato2022,

title = {Black carbon aerosol number and mass concentration measurements by picosecond short-range elastic backscatter lidar},

author = {Romain Ceolato and Andr\'{e}s E. Bedoya-Vel\'{a}squez and Fr\'{e}d\'{e}ric Fossard and Vincent Mouysset and Lucas Paulien and Sidonie Lefebvre and Claudio Mazzoleni and Christopher Sorensen and Matthew J. Berg and J\'{e}r\^{o}me Yon},

url = {https://doi.org/10.1038/s41598-022-11954-7},

doi = {10.1038/s41598-022-11954-7},

issn = {20452322},

year  = {2022},

date = {2022-01-01},

journal = {Scientific Reports},

volume = {12},

number = {1},

pages = {1--12},

publisher = {Nature Publishing Group UK},

abstract = {Black carbon aerosol emissions are recognized as contributors to global warming and air pollution. There remains, however, a lack of techniques to remotely measure black carbon aerosol particles with high range and time resolution. This article presents a direct and contact-free remote technique to estimate the black carbon aerosol number and mass concentration at a few meters from the emission source. This is done using the Colibri instrument based on a novel technique, referred to here as Picosecond Short-Range Elastic Backscatter Lidar (PSR-EBL). To address the complexity of retrieving lidar products at short measurement ranges, we apply a forward inversion method featuring radiometric lidar calibration. Our method is based on an extension of a well-established light-scattering model, the Rayleigh\textendashDebye\textendashGans for Fractal-Aggregates (RDG-FA) theory, which computes an analytical expression of lidar parameters. These parameters are the backscattering cross-sections and the lidar ratio for black carbon fractal aggregates. Using a small-scale Jet A-1 kerosene pool fire, we demonstrate the ability of the technique to quantify the aerosol number and mass concentration with centimetre range-resolution and millisecond time-resolution.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barbero2022,

title = {Synthesis and structural properties of high-entropy nanoalloys made by physical and chemical routes},

author = {Andrea Barbero and Cora Moreira Da Silva and Nathaly Ortiz Pena and Nour Kefane and Abdallah Jaafar and Maxence Thorey and Hicham Bouaia and Jaysen Nelayah and Guillaume Wang and Hakim Amara and Christian Ricolleau and Vincent Huc and Damien Alloyeau},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85141922246\&doi=10.1039%2fd2fd00118g\&partnerID=40\&md5=6ae13e2a3a917508d6994e5a01bea8a9},

doi = {10.1039/d2fd00118g},

year  = {2022},

date = {2022-01-01},

journal = {Faraday Discussions},

volume = {375},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Front2022b,

title = {Melting properties of AgxPt1−x nanoparticles},

author = {Alexis Front and Djahid Oucheriah and Christine Mottet and Hakim Amara},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85140452744\&doi=10.1039%2fd2fd00116k\&partnerID=40\&md5=e523159a781934960ada847cb262af28},

doi = {10.1039/d2fd00116k},

year  = {2022},

date = {2022-01-01},

journal = {Faraday Discussions},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kumar2022b,

title = {MOCVD Growth and Structural Properties of ZnS Nanowires: A Case Study of Polytypism},

author = {Sumit Kumar and Fr\'{e}d\'{e}ric Fossard and Gaelle Amiri and Jean-Michel Chauveau and Vincent Sallet},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85137359753\&doi=10.3390%2fnano12142323\&partnerID=40\&md5=1dc6681869cbcaacb5e3fe628ce143d1},

doi = {10.3390/nano12142323},

year  = {2022},

date = {2022-01-01},

journal = {Nanomaterials},

volume = {12},

number = {14},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jawale20224983,

title = {Bimetallic ruthenium-rhodium particles supported on carbon nanotubes for the hydrophosphinylation of alkenes and alkynes},

author = {Dhanaji V. Jawale and Fr\'{e}d\'{e}ric Fossard and Fr\'{e}d\'{e}ric Miserque and Val\'{e}rie Geertsen and Eric Doris and Edmond Gravel},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85135044309\&doi=10.1039%2fd2cy00857b\&partnerID=40\&md5=f923364a6b8596dc45a122f2f870ec58},

doi = {10.1039/d2cy00857b},

year  = {2022},

date = {2022-01-01},

journal = {Catalysis Science and Technology},

volume = {12},

number = {16},

pages = {4983 \textendash 4987},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Roux2022,

title = {Cathodoluminescence monitoring of quantum emitter activation in hexagonal boron nitride},

author = {S\'{e}bastien Roux and Clarisse Fournier and Kenji Watanabe and Takashi Taniguchi and Jean-Pierre Hermier and Julien Barjon and Aymeric Delteil},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85143252061\&doi=10.1063%2f5.0126357\&partnerID=40\&md5=02d4d0cdfe4b95b86dba8075560284ce},

doi = {10.1063/5.0126357},

year  = {2022},

date = {2022-01-01},

journal = {Applied Physics Letters},

volume = {121},

number = {18},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.104.L161203,

title = {Radiative lifetime of free excitons in hexagonal boron nitride},

author = {S\'{e}bastien Roux and Christophe Arnold and Fulvio Paleari and Lorenzo Sponza and Eli Janzen and James H. Edgar and B\'{e}rang`ere Toury and Catherine Journet and Vincent Garnier and Philippe Steyer and Takashi Taniguchi and Kenji Watanabe and Franifmmode mbox\c{c}else \c{c}fiois Ducastelle and Annick Loiseau and Julien Barjon},

url = {https://link.aps.org/doi/10.1103/PhysRevB.104.L161203},

doi = {10.1103/PhysRevB.104.L161203},

year  = {2021},

date = {2021-10-01},

journal = {Phys. Rev. B},

volume = {104},

pages = {L161203},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Piniard:21,

title = {Theoretical analysis of surface-shape-induced decorrelation noise in multi-wavelength digital holography},

author = {M Piniard and B Sorrente and G Hug and P Picart},

url = {http://www.opticsexpress.org/abstract.cfm?URI=oe-29-10-14720},

doi = {10.1364/OE.423391},

year  = {2021},

date = {2021-05-01},

journal = {Opt. Express},

volume = {29},

number = {10},

pages = {14720--14735},

publisher = {OSA},

abstract = {This paper presents analytical modelling for describing the speckle noise decorrelation in phase data from two- or multiple-wavelength digital holography. A novel expression for the modulus of the coherence factor is proposed for the case of two-wavelength speckle decorrelation from imaging roughness and surface shape through an optical system. The expression permits us to estimate the speckle decorrelation phase noise in surface shape measurements. The theoretical analysis is supported by realistic simulations including both the surface roughness and shape. The results demonstrate the very good agreement between the modulus of the coherence factor estimated with the simulation and the one calculated with theory.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {A molecular dynamics-informed probabilistic cross-slip model in discrete dislocation dynamics},

author = {A Malka-Markovitz and B Devincre and D Mordehai},

url = {https://www.sciencedirect.com/science/article/pii/S1359646220305340?via%3Dihub},

year  = {2021},

date = {2021-01-01},

journal = {Scripta Materialia},

volume = {190},

pages = {7-11},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Castan2021968,

title = {Comparing transmission electron microscopy and Raman spectral imaging for the characterization of single-walled carbon nanotube diameter distributions},

author = {A Castan and S Forel and F Fossard and J Defillet and A Ghedjatti and D Levshov and W Wenseleers and S Cambr\'{e} and A Loiseau},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85092708452\&doi=10.1016%2fj.carbon.2020.09.012\&partnerID=40\&md5=9e458b597aa46699e5af75f897dfdb74},

doi = {10.1016/j.carbon.2020.09.012},

year  = {2021},

date = {2021-01-01},

journal = {Carbon},

volume = {171},

pages = {968-979},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{COTTURA2021116851,

title = {Microstructure evolution under [110] creep in Ni-base superalloys},

author = {M Cottura and B Appolaire and A Finel and Y Le Bouar},

url = {https://www.sciencedirect.com/science/article/pii/S1359645421002317},

doi = {https://doi.org/10.1016/j.actamat.2021.116851},

issn = {1359-6454},

year  = {2021},

date = {2021-01-01},

journal = {Acta Materialia},

volume = {212},

pages = {116851},

abstract = {Microstructure evolutions in Ni-base superalloys are investigated during [110] creep loading using 3D and 2D phase field simulations. A recently developed phase field model coupled to a crystal plasticity model based on dislocation densities is employed. The model uses a storage-recovery law for the dislocation density of each glide system and a hardening matrix to account for the short-range interactions between dislocations. We show that small misorientations of the tensile axis strongly modify the evolution: rafting is observed for small deviations, as opposed to a microstructure made of rod-like precipitates when loading is performed along a perfectly aligned [110] direction. Depending on the precise direction of the mechanical load, different evolutions are obtained accompanied by strong modification of the macroscopic creep behavior, explaining the variety of results observed experimentally. The relative role of inhomogeneous and anisotropic elastic and plastic driving forces is also investigated, plasticity being the main driving force for rafting in the considered case. In addition, our calculations show that the initial dislocation density slightly modifies the precipitates morphology but the creep curve is significantly impacted.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jiang2021,

title = {On the origin of the Hall\textendashPetch law: A 3D-dislocation dynamics simulation investigation},

author = {M Jiang and G Monnet and B Devincre},

url = {https://doi.org/10.1016/j.actamat.2021.116783},

doi = {10.1016/j.actamat.2021.116783},

year  = {2021},

date = {2021-01-01},

journal = {Acta Materialia},

volume = {209},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D0TA12174F,

title = {Size-dependent hydrogen trapping in palladium nanoparticles},

author = {W Liu and Y Magnin and D F\"{o}rster and J Bourgon and T Len and F Morfin and L Piccolo and H Amara and C Zlotea},

url = {http://dx.doi.org/10.1039/D0TA12174F},

doi = {10.1039/D0TA12174F},

year  = {2021},

date = {2021-01-01},

journal = {J. Mater. Chem. A},

volume = {9},

pages = {10354-10363},

publisher = {The Royal Society of Chemistry},

abstract = {We report an experimental study, supported by a theoretical approach based on simulations, to explore the phenomenon of H trapping in small Pd nanoparticles. Hydrogen absorption/desorption of a series of Pd nanoparticles with different average sizes (6.0, 2.0 and 1.4 nm) is only partially reversible, as proven by pressure-composition-isotherms at 25 °C. The irreversible H amount is trapped into strong interstitial sites. In situ EXAFS was employed to highlight the local structural changes and the H trapping inside the volume of Pd nanoparticles. We evidence a double size-dependent effect of H trapping inside Pd nanoparticles: the smaller the Pd particle size, the larger the amount of trapped H and the higher the binding energy experienced by H atoms. For example, 26% of the initial H capacity is trapped in Pd nanoparticles with 2.0 and 1.4 nm average sizes and a treatment under vacuum above 150 °C is needed to fully desorb the trapped H. To get atomic-scale insights into the location of the trapping sites, we perform both density functional theory and tight-binding calculations. These simulations show that the strong H trapping sites are the octahedral interstitials located at the subsurface of Pd nanoparticles where high relaxations are possible. This finding might clarify the controversial role of “subsurface or bulk” hydrogen in Pd-based nano-catalysts in several hydrogenation reactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Carr__2021,

title = {Excitons in bulk black phosphorus evidenced by photoluminescence at low temperature},

author = {Carr E \'{e} and L Sponza and A Lusson and I Stenger and Gaufr E \`{e} and A Loiseau and J Barjon},

url = {https://doi.org/10.1088/2053-1583/abca81},

doi = {10.1088/2053-1583/abca81},

year  = {2021},

date = {2021-01-01},

journal = {2D Materials},

volume = {8},

number = {2},

pages = {021001},

publisher = {IOP Publishing},

abstract = {Atomic layers of black phosphorus (BP) present unique opto-electronic properties dominated by a direct tunable bandgap in a wide spectral range from visible to mid-infrared (IR). In this work, we investigate the IR photoluminescence (PL) of BP single crystals at very low temperature. Near-band-edge recombinations are observed at 2 K, including dominant excitonic transitions at 0.276 eV and a weaker one at 0.278 eV. The free-exciton binding energy is calculated with an anisotropic Wannier\textendashMott model and found equal to 9.1 meV. On the contrary, the PL intensity quenching of the 0.276 eV peak at high temperature is found with a much smaller activation energy, attributed to the localization of free excitons on a shallow impurity. This analysis leads us to attribute respectively the 0.276 eV and 0.278 eV PL lines to bound excitons and free excitons in BP. As a result, the value of bulk BP bandgap is refined to 0.287 eV at 2 K.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PAULIEN2021107451,

title = {(UV, VIS) Laboratory evaluation of the lidar depolarization ratio of freshly emitted soot aggregates from pool fire in ambient air at exact backscattering angle},

author = {L Paulien and R Ceolato and F Fossard and P Rairoux and A Miffre},

url = {https://www.sciencedirect.com/science/article/pii/S0022407320309791},

doi = {https://doi.org/10.1016/j.jqsrt.2020.107451},

issn = {0022-4073},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Quantitative Spectroscopy and Radiative Transfer},

volume = {260},

pages = {107451},

abstract = {In this paper, a controlled-laboratory experiment is carried out to evaluate the lidar depolarization ratio of freshly emitted soot aggregates in the exact backward scattering direction at 180.0°. The experiment is performed at two wavelengths simultaneously, namely 355 and 532 nm, often used in polarimetric lidar remote sensing. The soot aggregates are generated from a kerosene JET A-1 pool fire in laboratory ambient air and microscopic images confirm the fractal morphology of generated soot aggregates. Then, the Superposition T-Matrix (STM) method is applied to numerically simulate the soot aggregates backscattering properties for different soot particles refractive indices, monomer radii and monomer numbers. The range of these parameters which ensures the lowest discrepancy between the laboratory measurement and the STM-computations is discussed within experimental and numerical error bars. We find that the polydisperse monomers model gives an overall better evaluation of the ratio F22(π)/F11(π). In the polydisperse case, our numerical and laboratory experimental findings agree at both wavelengths for a refractive index m = 2.65 + i1.32 and monomer number Nm > 40 at a mean monomer radius of rp = 30 nm (Nm > 160 at rp = 27.5 nm). We believe this work may be useful for the light scattering and remote sensing communities and may also help future studies aimed at better understanding the impact of soot particle aggregates on the Earth's climate, which still needs to be precisely quantified.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kumar2021,

title = {Induced structural modifications in ZnS nanowires via physical state of catalyst: Highlights of 15R crystal phase},

author = {S Kumar and F Fossard and G Amiri and J -M Chauveau and V Sallet},

doi = {10.1007/s12274-021-3487-8},

issn = {19980000},

year  = {2021},

date = {2021-01-01},

journal = {Nano Research},

volume = {12},

number = {1},

abstract = {Peculiar and unique growth mechanisms involved in semiconductor nanowires (NWs) pave the way to the achievement of new crystallographic phases and remarkable material properties, and hence, studying polytypism in semiconductor NWs arouses a strong interest for the next generation of electronic and photonic applications. In this context, the growth of ZnS nanowires has been investigated, as bulk ZnS compound exhibits numerous unstable polytypes at high temperatures, but their stable occurrence is highly anticipated in a nanowire due to its special quasi-dimensional shape and growth modes. In this work, the idea is to provide a change in the growth mechanism via the physical state of catalyst droplet (liquid or solid) and hence, study the induced structural modifications in ZnS nanowires. The HRTEM images of VLS (via liquid alloyed catalyst) grown ZnS NWs show periodic stacking faults, which is precisely identified as a stacking sequence of cubic or hexagonal individual planes leading to an astonishing 15R crystal polymorph. This crystallographic phase is observed for the first time in nanowires. Contrastingly, NWs grown with VSS (via solid catalyst) show crystal polytypes of zinc blende and wurtzite. We calculate and discuss the role of cohesive energies in the formation of such ZnS polytypes. Further, we present the selection rules for the crystallization of such 15R structure in NWs and discuss the involved VLS and VSS growth mechanisms leading to the formation of different crystal phases.[Figure not available: see fulltext.]},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lebbad2021,

title = {Insights into the selection mechanism of Widmanst\"{a}tten growth by phase-field calculations},

author = {H. Lebbad and B. Appolaire and Y. Le Bouar and A. Finel},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111572646\&doi=10.1016%2fj.actamat.2021.117148\&partnerID=40\&md5=0d7a18f9d4b75e245155e7a00dd5515b},

doi = {10.1016/j.actamat.2021.117148},

year  = {2021},

date = {2021-01-01},

journal = {Acta Materialia},

volume = {217},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Joucken2021,

title = {Sublattice Dependence and Gate Tunability of Midgap and Resonant States Induced by Native Dopants in Bernal-Stacked Bilayer Graphene},

author = {F. Joucken and C. Bena and Z. Ge and E. A. Quezada-Lopez and F. Ducastelle and T. Tanagushi and K. Watanabe and Jr. J. Velasco},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85114386717\&doi=10.1103%2fPhysRevLett.127.106401\&partnerID=40\&md5=2210ac8b7108e005d84abbf25eea8573},

doi = {10.1103/PhysRevLett.127.106401},

year  = {2021},

date = {2021-01-01},

journal = {Physical Review Letters},

volume = {127},

number = {10},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Khelfa2021,

title = {Quantitative In Situ Visualization of Thermal Effects on the Formation of Gold Nanocrystals in Solution},

author = {A. Khelfa and J. Nelayah and H. Amara and G. Wang and C. Ricolleau and D. Alloyeau},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111683690\&doi=10.1002%2fadma.202102514\&partnerID=40\&md5=a382aec24ea6914fc0c0f18b1e9a17bb},

doi = {10.1002/adma.202102514},

year  = {2021},

date = {2021-01-01},

journal = {Advanced Materials},

volume = {33},

number = {38},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Front202116358,

title = {Ordering Frustration in Large-Scale Co-Pt Nanoalloys},

author = {A. Front and C. Mottet},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111559088\&doi=10.1021%2facs.jpcc.1c05701\&partnerID=40\&md5=b063c1ba9636ed12740ba64e2f2b1e68},

doi = {10.1021/acs.jpcc.1c05701},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Chemistry C},

volume = {125},

number = {29},

pages = {16358-16365},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Piniard202114720,

title = {Theoretical analysis of surface-shape-induced decorrelation noise in multi-wavelength digital holography},

author = {M. Piniard and B. Sorrente and G. Hug and P. Picart},

url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85105744733\&doi=10.1364%2fOE.423391\&partnerID=40\&md5=b33e3a15c9a9aab47cffab52253ecc67},

doi = {10.1364/OE.423391},

year  = {2021},

date = {2021-01-01},

journal = {Optics Express},

volume = {29},

number = {10},

pages = {14720-14735},

note = {cited By 0},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ERKENS2021113,

title = {Ultrasonication-induced extraction of inner shells from double-wall carbon nanotubes characterized via in situ spectroscopy after density gradient ultracentrifugation},

author = {Maksiem Erkens and Sofie Cambr\'{e} and Emmanuel Flahaut and Fr\'{e}d\'{e}ric Fossard and Annick Loiseau and Wim Wenseleers},

url = {https://www.sciencedirect.com/science/article/pii/S0008622321007594},

doi = {https://doi.org/10.1016/j.carbon.2021.07.075},

issn = {0008-6223},

year  = {2021},

date = {2021-01-01},

journal = {Carbon},

volume = {185},

pages = {113-125},

abstract = {Even though ultrasonication is considered to be an effective method to disperse carbon nanotubes (CNTs), its devastating effects on the nanotubes are often neglected. Here, even mild ultrasonication is found to rapidly extract the inner single-wall CNTs (SWCNTs) from the outer shells of the double-wall CNTs (DWCNTs). As-synthesized DWCNTs are gently solubilized in a surfactant solution, strictly avoiding any ultrasonication, followed by two consecutive density gradient ultracentrifugation (DGU) steps to obtain a purified colloidal solution of isolated DWCNTs. The latter is carefully selected based on in situ resonant Raman (RRS) and fluorescence (PL) spectroscopy, measured as a function of depth directly in the ultracentrifuge tube after DGU. These purified DWCNTs are ultrasonicated in successive time steps while intermittently probing the sample via RRS and PL spectroscopy. These results unravel the very fast increasing, yet saturating extraction mechanism that leads to the formation of fluorescing SWCNTs. A statistical high-resolution transmission electron microscopy study confirms the drastic increase in SWCNTs after ultrasonication, and evidences that ultrasonication forms SWCNTs from both the inner and outer shells of the DWCNTs. This study demonstrates how easily ultrasonication extracts SWCNTs from individually solubilized DWCNTs, unavoidably complicating any further spectroscopic studies on DWCNTs severely.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MALERBA2021101051,

title = {Multiscale modelling for fusion and fission materials: The M4F project},

author = {L. Malerba and M. J. Caturla and E. Gaganidze and C. Kaden and M. J. Konstantinovi\'{c} and P. Olsson and C. Robertson and D. Rodney and A. M. Ruiz-Moreno and M. Serrano and J. Aktaa and N. Anento and S. Austin and A. Bakaev and J. P. Balbuena and F. Bergner and F. Boioli and M. Boleininger and G. Bonny and N. Castin and J. B. J. Chapman and P. Chekhonin and M. Clozel and B. Devincre and L. Dupuy and G. Diego and S. L. Dudarev and C. -C. Fu and R. Gatti and L. G\'{e}l\'{e}bart and B. G\'{o}mez-Ferrer and D. Gon\c{c}alves and C. Guerrero and P. M. Gueye and P. H\"{a}hner and S. P. Hannula and Q. Hayat and M. Hern\'{a}ndez-Mayoral and J. Jagielski and N. Jennett and F. Jim\'{e}nez and G. Kapoor and A. Kraych and T. Khvan and L. Kurpaska and A. Kuronen and N. Kvashin and O. Libera and P. -W. Ma and T. Manninen and M. -C. Marinica and S. Merino and E. Meslin and F. Mompiou and F. Mota and H. Namburi and C. J. Ortiz and C. Pareige and M. Prester and R. R. Rajakrishnan and M. Sauzay and A. Serra and I. Simonovski and F. Soisson and P. Sp\"{a}tig and D. Tanguy and D. Terentyev and M. Trebala and M. Trochet and A. Ulbricht and M.Vallet and K. Vogel and T. Yalcinkaya and J. Zhao},

url = {https://www.sciencedirect.com/science/article/pii/S2352179121001216},

doi = {https://doi.org/10.1016/j.nme.2021.101051},

issn = {2352-1791},

year  = {2021},

date = {2021-01-01},

journal = {Nuclear Materials and Energy},

volume = {29},

pages = {101051},

abstract = {The M4F project brings together the fusion and fission materials communities working on the prediction of radiation damage production and evolution and their effects on the mechanical behaviour of irradiated ferritic/martensitic (F/M) steels. It is a multidisciplinary project in which several different experimental and computational materials science tools are integrated to understand and model the complex phenomena associated with the formation and evolution of irradiation induced defects and their effects on the macroscopic behaviour of the target materials. In particular the project focuses on two specific aspects: (1) To develop physical understanding and predictive models of the origin and consequences of localised deformation under irradiation in F/M steels; (2) To develop good practices and possibly advance towards the definition of protocols for the use of ion irradiation as a tool to evaluate radiation effects on materials. Nineteen modelling codes across different scales are being used and developed and an experimental validation programme based on the examination of materials irradiated with neutrons and ions is being carried out. The project enters now its 4th year and is close to delivering high-quality results. This paper overviews the work performed so far within the project, highlighting its impact for fission and fusion materials science.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Prevost_2020,

title = {Heteroepitaxial growth of sp2-hybridized boron nitride multilayer on nickel substrates by CVD: the key role of the substrate orientation},

author = {H Prevost and A Andrieux-Ledier and N Dorval and F Fossard and J S M\'{e}rot and L Schu\'{e} and A Plaud and E H\'{e}ripr\'{e} and J Barjon and A Loiseau},

url = {https://doi.org/10.1088%2F2053-1583%2Faba8ad},

doi = {10.1088/2053-1583/aba8ad},

year  = {2020},

date = {2020-08-01},

journal = {2D Materials},

volume = {7},

number = {4},

pages = {045018},

publisher = {IOP Publishing},

abstract = {sp2-hybridized boron nitride is identified as a strategic material for many purposes related to the integration of graphene and two-dimensional materials in devices and the fabrication of van der Waals heterostructures. Thus, it becomes mandatory to have scalable synthesis and characterization procedures for providing suitable and reliable boron nitride material according to these identified needs. We report here on the growth of sp2-hybridized boron nitride film on polycrystalline nickel substrate by chemical vapor deposition with borazine as precursor. We propose a complete study of the influence of the underlying nickel grain orientation on the BN structure layers, in terms of thickness, crystallographic orientation, domain size and stacking. We show the heteroepitaxial growth of continuous, single crystalline hexagonal boron nitride multilayer film on nickel (111)-like grains. We highlight its ABC stacking sequence with AB stacking faults and show how it impacts the Raman and cathodoluminescence spectra.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.102.035415,

title = {Strain and electronic properties at the van der Waals interface of phosphorus/boron nitride heterobilayers},

author = {Baptiste Bienvenu and Hakim Amara and Francois Ducastelle and Lorenzo Sponza},

url = {https://link.aps.org/doi/10.1103/PhysRevB.102.035415},

doi = {10.1103/PhysRevB.102.035415},

year  = {2020},

date = {2020-07-01},

journal = {Phys. Rev. B},

volume = {102},

pages = {035415},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}

@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}

}