Dataset

MoNbTaVW_PRB2021


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Name :
MoNbTaVW_PRB2021
Extended ID :
MoNbTaVW_PRB2021__Byggmastar-Nordlund-Djurabekova__DS_0shp3qrqk9k9_0
ColabFit ID :
DS_0shp3qrqk9k9_0
Files :
colabfitspec.json
Description :
This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body-centered-cubic refractory high-entropy alloy MoNbTaVW.
Authors :
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
DOI :
10.60732/00dc545a https://commons.datacite.org/doi.org/10.60732/00dc545a https://doi.datacite.org/dois/10.60732%2F00dc545a https://doi.org/10.60732/00dc545a Cite as: Byggmästar, J., Nordlund, K., and Djurabekova, F. "MoNbTaVW PRB2021." ColabFit, 2023. https://doi.org/10.60732/00dc545a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,329
Num. Atoms :
127,913
Downloads :
21
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Mo (20.01%) Nb (20.02%) Ta (20.09%) V (19.84%) W (20.04%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.104.104101
Data Source Link :
https://doi.org/10.23729/1b845398-5291-4447-b417-1345acdd2eae
Configuration Sets by Name :
Configuration Sets by ID :
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