Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 19, Issue 3, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0965-0393/19/3/035007
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Funding
- LANL Directed Research and Development (LDRD) program
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First principles calculations show that two-body forces are sufficient to describe interactions of He with fcc Cu and bcc Nb. This property is explained directly from calculated charge density distributions and used to construct a Cu-Nb-He interatomic potential that predicts accurate He impurity energies despite not being fitted to them.
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