Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study.

ABSTRACT: Despite tremendous efforts to understand interstitial diffusion in bulk alloys, a clear understanding of the principal elemental effect on surface interstitial diffusion is still lacking. In this study, a first-principles approach is employed to study oxygen interstitial diffusion in FeCrNi medium entropy alloy (MEA) based on principal element content at various subsurface sites. Oxygen adsorption energy on surfaces, solution energy at interstitial sites, and activation energy for oxygen permeation are calculated. The adsorption energy for oxygen cohesion to all investigated surfaces was lowest for the sites containing Cr, suggesting a positive effect of Cr in producing a chromium oxide scale. In addition, we have calculated the contribution of the principal element to the stability of the

SUBMITTER: Khalid F 

PROVIDER: S-EPMC11648836 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature