The free energies and the final thermodynamic database (properties) for bcc Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

DataCite Commons2024-11-11 更新40

table-thermodynamic-Hf-hcp-PBE.tab

The free energies and the final thermodynamic database (properties) for hcp Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

DataCite Commons2024-11-11 更新40

Hf_bcc_PBE.tar.gz

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Hf using the PBE functional.

DataCite Commons2024-11-11 更新30

table-thermodynamic-Hf-bcc-PBE.tab