Dataset

TiZrHfTa_APS2021


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Species content of dataset


Name :
TiZrHfTa_APS2021
Authors :
Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jörg Neugebauer, Alexander V. Shapeev, Blazej Grabowski, Fritz Körmann
Description :
A dataset used to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data in order to investigate the disordered body-centered cubic (bcc) TiZrHfTax system with varying Ta concentration.
DOI :
https://doi.org/10.60732/434db566 https://commons.datacite.org/doi.org/10.60732/434db566
Cite As :
Gubaev, K., Ikeda, Y., Tasnádi, F., Neugebauer, J., Shapeev, A. V., Grabowski, B., and Körmann, F. "TiZrHfTa APS2021." ColabFit, 2023. https://doi.org/10.60732/434db566.
ColabFit ID :
DS_ngso7es93qnj_0
Extended ID :
TiZrHfTa_APS2021__Gubaev-Ikeda-Tasnadi-Neugebauer-Shapeev-Grabowski-Kormann__DS_ngso7es93qnj_0
Date Added :
2023-04-25
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
3,622
Num. Atoms :
223,930
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Hf (25.25%) Ta (24.27%) Ti (25.23%) Zr (25.25%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevMaterials.5.073801
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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