Diffusivity in metallic beryllium: The case of the H, C, N and O species

The insertion and diffusivity of interstitial species in metallic beryllium are discussed in this work using a multi-scale methodology, coupling first-principles calculations and a multi-site approach. Emphasis is placed on the main interstitial species, i.e. , H, C, N and O atoms. The results show that the most stable site is strongly dependent on the nature of the interstitial atom. Indeed, carbon is most stable in octahedral sites and hydrogen tetrahedral sites, while oxygen and nitrogen are most stable in basal tetrahedral sites. From the stable insertion sites and symmetrical saddle points identified, a number of migration pathways were mapped. The diffusion pathways were then completed using nudged elastic band (NEB) calculations. The diffusivity of the atoms shows an isotropic behavior as expected for carbon, which shows a strong anisotropic behavior with faster diffusivity along the basal plane. These theoretical results are in agreement with known experimental data, especially for hydrogen diffusion. The discrepancy between theory and experiment is corrected by the vacancy trapping effect. Finally, this paper theoretically determines the Arrhenius parameters of each diffusing species, in particular carbon and oxygen, for which no data were available.