Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108, 184107 (2023).
This data set contains
1) - the training sets (VASP files),
- the low moment-tensor-potentials (MTPs) and high-MTPs (for seperate hcp and bcc phases and combined phases [file combined_MTPs.tar.gz]),
- the effective quasiharmonic (QH) potentials [files Ti_hcp_PBE.tar.gz, Ti_bcc_PBE.tar.gz, Zr_hcp_PBE.tar.gz, Zr_bcc_PBE.tar.gz, Hf_bcc_PBE.tar.gz, Hf_hcp_PBE.tar.gz],
2) - the Gibbs energies of vacancy formation [file Gform_vac.tar.gz],
3) - the free energies,
- and the final thermodynamic database (properties)
for hcp, bcc titanium (Ti), zirconium (Zr), and hafnium (Hf) using the GGA-PBE functional [files table-thermodynamic-*-PBE.tab].
; Srinivasan, Prashanth