This repository has all the DFT scripts that are involved in publication:
X. Zhou, A. Tehranchi W. A. Curtin, Physical review letters 127(17),175501
https://doi.org/10.1103/PhysRevLett.127.175501


PRL_HE_HEAs.zip

1) H_absorption_energy: H absorption energies in different octahedral sites in examined alloys(CoCrFeMnNi,CoCrFeNi,CoCrNi,CoNiV,SS304,SS316L)
2) Surface_Energy: surface energies of examined alloys(CoCrFeMnNi,CoCrFeNi,CoCrNi,CoNiV,SS304,SS316L)
3) USF: unstable stacking fault energies of examined alloys without and with 50%, 100%H coverage at slip plane (CoCrFeMnNi,CoCrFeNi,CoCrNi,CoNiV,SS304,SS316L)

The VASP version used in this work is 5.4.1

Xiao Zhou
LAMMM, EPFL
27 Oct 2021