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101 to 110 of 122 Results

Gform_vac_W_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 192.9 KB - MD5: cafa7fd60beafa4ccfb56ce314b4ced1 The Gibbs energy of vacancy formation for bcc molybdenum (W) using the PBE functional.
Mo_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 154.9 MB - MD5: b12e85db76026b48aae31db62da5ae18 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.
Ta_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 151.0 MB - MD5: 16a90b81046b87c34346363a405775ab 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.
table_thermodynamic_Mo_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 240.5 KB - MD5: 840f7362323814f7cd0a2b26fea06333 The free energies and the final thermodynamic database (properties) for bcc molybdenum (Mo) using the PBE functional.
table_thermodynamic_Ta_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 273.3 KB - MD5: e70bf6839cb764582617168c52b8e19f The free energies and the final thermodynamic database (properties) for bcc tantalum (Ta) using the PBE functional.
table_thermodynamic_V_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 179.3 KB - MD5: 36f24db1c5096dce9857d4e7101066ef The free energies and the final thermodynamic database (properties) for bcc vanadium (V) using the PBE functional.
table_thermodynamic_W_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 306.2 KB - MD5: e24e1801c00a29a8049491e2ccd32c54 The free energies and the final thermodynamic database (properties) for bcc tungsten (W) using the PBE functional.
V_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 92.4 MB - MD5: 0dcba687d5a37d5f8460d31f4c4fdf5b 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.
W_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 186.0 MB - MD5: 96f63dfcf333bb706b0abc03ecb8d9e9 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.
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 - Materials Design Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/DARUS-3239, DaRUS, V1 Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...

Gform_vac_W_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 192.9 KB -

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

Mo_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 154.9 MB -

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.

Ta_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 151.0 MB -

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.

table_thermodynamic_Mo_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 240.5 KB -

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

table_thermodynamic_Ta_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 273.3 KB -

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

table_thermodynamic_V_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 179.3 KB -

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

table_thermodynamic_W_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 306.2 KB -

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

V_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 92.4 MB -

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.

W_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 186.0 MB -

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.

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Jan 11, 2023 - Materials Design

Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/DARUS-3239, DaRUS, V1

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...

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