Determinants of vacancy formation and migration in high-entropy alloys.

ABSTRACT: Vacancies are crucial for the radiation resistance, strength, and ductility of high-entropy alloys (HEAs). However, complex electronic interactions resulting from chemical disorder prohibit the quantification of vacancy formation energy (E_f) and migration barriers (E_b). Herein, we propose an electronic descriptor χS_v (electronegativity χ and valence-electron number S_v) to quantify the bonding strength of constituents on the basis of the tight-binding model, which allows us to build analytical models to achieve the site-to-site quantification of E_f and E_b. The descriptor χS_v reflects the d-band occupation, indicating the dominant role of the electronic interactions i

SUBMITTER: Luo Z 

PROVIDER: S-EPMC11698082 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature