Dataset

WBe_PRB2019

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Name :

WBe_PRB2019

Extended ID :

WBe_PRB2019__Wood-Cusentino-Wirth-Thompson__DS_yq2whjjndyq5_0

ColabFit ID :

DS_yq2whjjndyq5_0

Files :

colabfitspec.json

Description :

This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. Phys. Rev. B 99 (2019) 184305. This data set was developed for the purpose of studying plasma material interactions in fusion reactors.

Authors :

Mitchell A. Wood, Mary Alice Cusentino, Brian D. Wirth, Aidan P. Thompson

DOI :

10.60732/7500db4b https://commons.datacite.org/doi.org/10.60732/7500db4b https://doi.datacite.org/dois/10.60732%2F7500db4b https://doi.org/10.60732/7500db4b Cite as: Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. "WBe PRB2019." ColabFit, 2023. https://doi.org/10.60732/7500db4b.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

25,055

Num. Atoms :

524,332

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Be (50.17%) W (49.83%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1103/PhysRevB.99.184305

Data Source Link :

https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019

Configuration Sets by Name :

Configuration Sets by ID :

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