Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy

Xiang Yang Liu, Furio Ercolessi, James Adams

Research output: Contribution to journalArticle

117 Scopus citations

Abstract

A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).

Original languageEnglish (US)
Pages (from-to)665-670
Number of pages6
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number4
DOIs
StatePublished - Jul 1 2004

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ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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