Dataset

TiZrHfTa_APS2021


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Name TiZrHfTa_APS2021
Extended ID TiZrHfTa_APS2021__Gubaev-Ikeda-Tasnádi-Neugebauer-Shapeev-Grabowski-Körmann__DS_ngso7es93qnj_0
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.
Authors Konstantin Gubaev
Yuji Ikeda
Ferenc Tasnádi
Jörg Neugebauer
Alexander V. Shapeev
Blazej Grabowski
Fritz Körmann
DOI 10.60732/434db566
https://commons.datacite.org/doi.org/10.60732/434db566
https://doi.datacite.org/dois/10.60732%2F434db566
https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Hf (25.25%)
Ta (24.26%)
Ti (25.23%)
Zr (25.25%)
Number of Configurations 3,623
Number of Atoms 223,984
Links https://doi.org/10.1103/PhysRevMaterials.5.073801
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_ngso7es93qnj_0
Files colabfitspec.json

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