Insight into structural stability and helium diffusion behavior of Fe-Cr alloys from first-principles.

ABSTRACT: We have performed the first-principles method to study the structural stability and helium diffusion behavior of Fe-Cr alloys. The calculated bulk modulus of 284.935 GPa in the non-magnetic (NM) state is in good agreement with others. We have obtained solid evidence that the alloy structures meet the mechanical stability criteria and lattice dynamics conditions in the anti-ferromagnetism (AFM) and non-magnetic (NM) states. Compared with bulk γ-Fe, a slightly larger Young's modulus indicates that the doping of Cr helps to enhance the stiffness of the material and the ability to resist the reversible deformation of shear stress, but the ductility decreased slightly. Our results revealed that the addition of interstitial He atom promotes the expansion and deformation of the lattice, and furth

SUBMITTER: Wan L 

PROVIDER: S-EPMC9048995 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature