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Persistent URL	http://purl.org/net/epubs/work/55008783
Record Status	Checked
Record Id	55008783
Title	Automated potential development workflow: Application to BaZrO3
Contributors	AI Duff (STFC Daresbury Lab.), R Sakidja, HC Walker (STFC Rutherford Appleton Lab.), RA Ewings (STFC Rutherford Appleton Lab.), D Voneshen (STFC Rutherford Appleton Lab., and Royal Holloway Univ.)
Abstract
Organisation	ISIS , STFC , SCI-COMP
Keywords	modified embedded atom method , interatomic potentials , thermal expansion , radial distribution functions , elastic constants , density functional theory , phonon dispersion , Python workflow
Funding Information	ADA Lovelace Center for Analytics, Data, Applications; STFC
Related Research Object(s):
Licence Information:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Journal Article	Comp Phys Commun 293 (2023): 108896.	doi:10.1016/j.cpc.2023.108896		2023