First-principles study of FeNi1-xCrx (0≤x≤1) disordered alloys from special quasirandom structures

Published: 07-05-2020| Version 5 | DOI: 10.17632/4p2r4pmwyg.5
张 运鹏


The dataset includes related software packages (ATAT, Gibbs2, and Vaspkit) used in the calculations, the supercell models of FeNi1-xCrx disordered alloys constructed by special quasi-random structure method (mcsqs algorithm), the electronic structure energy data calculated by VASP software, the thermodynamic data obtained by Gibbs software (Gibbs2) fitting, and the ground state energy diagram, TDOS and PDOS diagram, E-V curve and related thermodynamic property curve obtained by using the origin software fitting.