Archive 22 June 2021

First-principle studies of light atom diffusion in γ-TiAl and experimental investigation on MAX phase oxidation

Dr.  Enrica Epifano

CIRIMAT, UMR 5085, toulouse France


In this talk, E. Epifano will present the results of her postdoctoral research conducted at the ONERA. The presentation will comprise two parts. In the first part, solubility and diffusion of light atoms (B, C, N, O) in the γ-TiAl intermetallic phase are investigated by first-principle calculations. The accommodation of the light atoms in the various interstitial positions is studied by density functional theory. Barrier energies for their diffusion among the different interstitial sites are computed using the Nudged Elastic Band (NEB) 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.

In the second part, experimental studies of the oxidation resistance of MAX phases are shown. The MAX phases are a new class of materials that have an extraordinary combination of both metallic and ceramic features. Some of the MAXes are alumin-forming and they hence exhibit excellent oxidation resistance. The results herein shown concern a study on the quaternary (Tix,Ga1-x)3AlC2 phase, realized in collaboration with the Drexel University of Philadelphia.

Friday 25 June 2021 14h00

videoconference at the following link:

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