A predictive interatomic potential for He in Cu and Nb

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.

authors

• Demkowicz, Michal

published proceedings

• Modelling and Simulation in Materials Science and Engineering

author list (cited authors)

• Kashinath, A., & Demkowicz, M. J.

complete list of authors

• Kashinath, A||Demkowicz, MJ

publisher

• IOP Publishing  Publisher

published in

• MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING  Journal

keywords

• 40 Engineering
• 4016 Materials Engineering
• 4017 Mechanical Engineering

Digital Object Identifier (DOI)

• 10.1088/0965-0393/19/3/035007

start page

• 035007

end page

• 035007

volume

• 19

issue

• 3