Dataset
Ta_PINN_2021
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| Name | Ta_PINN_2021 |
|---|---|
| Extended ID | Ta_PINN_2021__Lin-Pun-Mishin__DS_r6c6gt2s98xm_0 |
| Description | A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations. |
| Authors |
Yi-Shen Lin Ganga P. Purja Pun Yuri Mishin |
| DOI |
10.60732/7f6cac29
https://commons.datacite.org/doi.org/10.60732/7f6cac29 https://doi.datacite.org/dois/10.60732%2F7f6cac29 https://doi.org/10.60732/7f6cac29 Cite as: Lin, Y., Pun, G. P. P., and Mishin, Y. "Ta PINN 2021." ColabFit, 2023. https://doi.org/10.60732/7f6cac29. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
Ta (100.0%)
|
| Number of Configurations | 3,191 |
| Number of Atoms | 135,706 |
| Publication Link | https://doi.org/10.1016/j.commatsci.2021.111180 |
| Data Source Link | https://doi.org/10.1016/j.commatsci.2021.111180 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_r6c6gt2s98xm_0 |
| Downloads | 7 |
| Files | colabfitspec.json |
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