A predictive interatomic potential for He in Cu and Nb Academic Article uri icon

abstract

  • 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. © 2011 IOP Publishing Ltd.

author list (cited authors)

  • Kashinath, A., & Demkowicz, M. J.

citation count

  • 34

publication date

  • April 2011