Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Version 1.0
Jung, Jong Hyun; Forslund, Axel; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition", https://doi.org/10.18419/darus-3582, DaRUS, V1, UNF:6:PcXLVWUQ0T4geRQy0F0sgg== [fileUNF]
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Description
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]. (2023-07-31)
Subject Chemistry; Physics
Keyword Density Functional Theory, Thermodynamics, Molecular Dynamics, Machine-Learning Potentials, Machine Learning, Interatomic Potential
Related Publication 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
Data Generation Simulation
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CC BY 4.0

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1 to 10 of 14 Files
combined_MTPs.tar.gz
Gzip Archive - 480.3 KB
Published Dec 14, 2023
17 Downloads
MD5: 0d802a23afdce2c62f307df8e7f67524
The combined MTPs for Ti, Zr, and Hf, fitted to the training sets for both the hcp and bcc phases.
Gform_vac.tar.gz
Gzip Archive - 117.5 KB
Published Dec 14, 2023
15 Downloads
MD5: 56c974063dc811d872567d00bf71acc1
The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf.
Hf_bcc_PBE.tar.gz
Gzip Archive - 201.8 MB
Published Dec 14, 2023
16 Downloads
MD5: 2807e254d44fd27f8f29c04ef2d83c9a
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.
Hf_hcp_PBE.tar.gz
Gzip Archive - 161.1 MB
Published Dec 14, 2023
14 Downloads
MD5: 55b6564fc34fbaf0f9a8098e7ea2db28
The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Hf using the PBE functional.
table-thermodynamic-Hf-bcc-PBE.tab
Tabular Data - 98.8 KB
Published Dec 14, 2023
24 Downloads
10 Variables, 1253 Observations UNF:6:6B35IUPLYWFOsOWgjGYyVA==
The free energies and the final thermodynamic database (properties) for bcc Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
Preview "table-thermodynamic-Hf-bcc-PBE.tab"
table-thermodynamic-Hf-hcp-PBE.tab
Tabular Data - 181.4 KB
Published Dec 14, 2023
25 Downloads
10 Variables, 2329 Observations UNF:6:K/h59kKzqYQ2r7M1CN6Auw==
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.
Preview "table-thermodynamic-Hf-hcp-PBE.tab"
table-thermodynamic-Ti-bcc-PBE.tab
Tabular Data - 75.2 KB
Published Dec 14, 2023
28 Downloads
10 Variables, 971 Observations UNF:6:M2O/opbkPnxxXARIubH7TA==
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.
Preview "table-thermodynamic-Ti-bcc-PBE.tab"
table-thermodynamic-Ti-hcp-PBE.tab
Tabular Data - 117.5 KB
Published Dec 14, 2023
28 Downloads
10 Variables, 1529 Observations UNF:6:n3gVUw9rgVxb5WbEzcMBxA==
The free energies and the final thermodynamic database (properties) for hcp Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
Preview "table-thermodynamic-Ti-hcp-PBE.tab"
table-thermodynamic-Zr-bcc-PBE.tab
Tabular Data - 118.4 KB
Published Dec 14, 2023
20 Downloads
10 Variables, 1519 Observations UNF:6:PIudJPuvl5obJmas+t0oLw==
The free energies and the final thermodynamic database (properties) for bcc Zr using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
Preview "table-thermodynamic-Zr-bcc-PBE.tab"
table-thermodynamic-Zr-hcp-PBE.tab
Tabular Data - 115.6 KB
Published Dec 14, 2023
26 Downloads
10 Variables, 1521 Observations UNF:6:1pAqokWi2SaJ7ErSrFdYpQ==
The free energies and the final thermodynamic database (properties) for hcp Zr using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
Preview "table-thermodynamic-Zr-hcp-PBE.tab"
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