Dataset

Ta_PINN_2021




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Name :
Ta_PINN_2021
ColabFit ID :
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.
Num. Configurations :
3,191
Num. Atoms :
135,706
Downloads :
13
Calculated Property Types :
cauchy_stress energy
Elements :
Ta (100.0%)
Methods :
DFT-PBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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