Name: WBe PRB2019
License: CC0-1.0

Dataset

WBe_PRB2019

Name	WBe_PRB2019
Extended ID	WBe_PRB2019_WoodCusentinoWirthThompson__DS_yq2whjjndyq5_0
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.
Elements	Be (50.12%) W (49.88%)
Number of Data Objects	25,120
Number of Configurations	25,120
Number of Atoms	525,915
Links	https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019 https://doi.org/10.1103/PhysRevB.99.184305
Configuration Sets by Name	Be_surface — Be [001], [010], and [100] surfaces AIMD_Be_1000K — AIMD sampling of Be at 1000K AIMD_Be_300K — AIMD sampling of Be at 300K AIMD_W-Be_1000K — AIMD sampling of W-Be at 1000K AIMD_W-Be_300K — AIMD sampling of W-Be at 300K W_divacancy — Divacancy defects in pure W EOS — Energy vs. volume EOS configurations for W-Be EOS_crystal — Energy vs. volume EOS configurations for Be in various crystal structures EOS_data — Energy vs. volume configurations for W Be_shear_strain — BCC, FCC, and HCP Be with shear or volumetric strains W-BE_shear_strain — W-Be in various crystal structures with shear and volumetric strains liquid — Liquid Be stack_fault — Be stacking faults W-surface_Be_adhesion — Be adhesion onto W surfaces dislocation_quadrupole — W dislocation quadrupole configurations gamma_surface — W gamma surface configurations gamma_surface_vacancy — W gamma surface configurations MD_bulk — AIMD sampling of bulk W surface — Pure W surfaces vacancy — Bulk W with vacancy defects
Configuration Sets by ID	CS_hebrtcvm7fst_0 CS_bo2k97d3r8de_0 CS_72rb3yg9u0rr_0 CS_ovn688lv8ic1_0 CS_gy935vii9okk_0 CS_nu82co7ht8f8_0 CS_f6s64mhnjt41_0 CS_ttfzw9718zm8_0 CS_kbrrxihlnahh_0 CS_ckzx5l3mwku3_0 CS_vkkppubqu94k_0 CS_3ops3rqxd6sk_0 CS_1acyi2xmh2ni_0 CS_rgmii6hz1qpn_0 CS_zyiwsck9tzcb_0 CS_dmpa7d4jim5n_0 CS_rrqgzrw4pt9f_0 CS_uo3qe51ifkav_0 CS_712svhnt46db_0 CS_lm5hqzfchfbq_0
Data Objects	Too many to display
ColabFit ID	DS_yq2whjjndyq5_0
Files	colabfitspec.json

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