Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals (doi:10.18419/darus-3339)

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Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

doi:10.18419/darus-3339

DaRUS

2023-05-12

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Forslund, Axel; Jung, Jong Hyun; Srinivasan, Prashanth; Grabowski, Blazej, 2023, "Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals", https://doi.org/10.18419/darus-3339, DaRUS, V1

Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

doi:10.18419/darus-3339

Forslund, Axel (University of Stuttgart)

Jung, Jong Hyun (University of Stuttgart)

Srinivasan, Prashanth (University of Stuttgart)

Grabowski, Blazej (University of Stuttgart)

VASP

MLIP (Machine-Learning Interatomic Potentials)

Phonopy

Hiphive

LAMMPS

info:eu-repo/grantAgreement/EC/H2020/865855

INST 40/575-1 FUGG

EXC 2075 - 390740016

Postdoctoral Fellowship Program

a102cb

a102cb

440719683

440719683

DaRUS

Grabowski, Blazej

Forslund, Axel

2023-02-02

https://doi.org/10.18419/darus-3339

Chemistry, Physics, Density Functional Theory, Thermodynamics, Molecular Dynamics, Molecular Dynamics Simulation, Machine-Learning

Interatomic Potential

Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B <b>107</b>, 174309 (2023).<br> <br> This data set contains<br> - the training sets (VASP files),<br> - the low moment-tensor potentials (MTPs) and high-MTPs,<br> - the effective quasiharmonic (QH) potentials,<br> - the Gibbs energies of vacancy formation,<br> - the free energies,<br> - and the final thermodynamic database (properties) for the four bcc refractory elements:<br> vanadium (V), tantalum (Ta), molybdenum (Mo), and tungsten (W) using the PBE functional.<br> <br> Detailed parameters are provided in the Methods section of the related publication and its Supplemental Material, including those for direct upsampling, the DFT parameters, the MTPs and the effective QH references.

A. Forslund, J. H. Jung, P. Srinivasan, and B. Grabowski, Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B <b>107</b>, 174309 (2023).

10.1103/PhysRevB.107.174309

A. Forslund, J. H. Jung, P. Srinivasan, and B. Grabowski, Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals, Phys. Rev. B <b>107</b>, 174309 (2023).

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Gform_vac_Mo_bcc_PBE.txt

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The Gibbs energy of vacancy formation for bcc molybdenum (Mo) using the PBE functional.

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Gform_vac_Ta_bcc_PBE.txt

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The Gibbs energy of vacancy formation for bcc molybdenum (Ta) using the PBE functional.

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Gform_vac_V_bcc_PBE.txt

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The Gibbs energy of vacancy formation for bcc molybdenum (V) using the PBE functional.

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Gform_vac_W_bcc_PBE.txt

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The Gibbs energy of vacancy formation for bcc molybdenum (W) using the PBE functional.

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Mo_bcc_PBE.tar.gz

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

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table_thermodynamic_Mo_bcc_PBE.txt

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The free energies and the final thermodynamic database (properties) for bcc molybdenum (Mo) using the PBE functional.

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table_thermodynamic_Ta_bcc_PBE.txt

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The free energies and the final thermodynamic database (properties) for bcc tantalum (Ta) using the PBE functional.

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table_thermodynamic_V_bcc_PBE.txt

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The free energies and the final thermodynamic database (properties) for bcc vanadium (V) using the PBE functional.

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table_thermodynamic_W_bcc_PBE.txt

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The free energies and the final thermodynamic database (properties) for bcc tungsten (W) using the PBE functional.

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Ta_bcc_PBE.tar.gz

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

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V_bcc_PBE.tar.gz

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

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W_bcc_PBE.tar.gz

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

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