%0 Generic %1 jung2023dynamically %A Jung, Jong Hyun %A Forslund, Axel %A Srinivasan, Prashanth %A Grabowski, Blazej Tadeusz %D 2023 %K %R 10.18419/darus-3582 %T Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition %X 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.

@misc{jung2023dynamically, abstract = {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]. }, added-at = {2023-12-20T12:19:30.000+0100}, affiliation = {Jung, Jong Hyun/University of Stuttgart, Forslund, Axel/University of Stuttgart, Srinivasan, Prashanth/University of Stuttgart, Grabowski, Blazej/University of Stuttgart}, author = {Jung, Jong Hyun and Forslund, Axel and Srinivasan, Prashanth and Grabowski, Blazej Tadeusz}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2f1aea24720055060cd20e0f909067258/unibiblio}, doi = {10.18419/darus-3582}, howpublished = {Dataset}, interhash = {b44060edc7d5d30c3336596a03e56355}, intrahash = {f1aea24720055060cd20e0f909067258}, keywords = {}, note = {Related to: J. H. Jung, A. Forslund, P. Srinivasan, and B. Grabowski, 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). doi: 10.1103/PhysRevB.108.184107}, orcid-numbers = {Jung, Jong Hyun/0000-0002-2409-975X, Forslund, Axel/0000-0002-0419-3546, Srinivasan, Prashanth/0000-0002-9199-4340, Grabowski, Blazej/0000-0003-4281-5665}, timestamp = {2023-12-20T11:19:30.000+0100}, title = {Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition}, year = 2023 }