EAM potential for magnesium from quantum mechanical forces

Xiang Yang Liu, James B. Adams, Furio Ercolessi, John A. Moriarty

Research output: Contribution to journalArticle

226 Scopus citations

Abstract

We have developed an empirical EAM potential for magnesium by fitting to ab initio forces (the 'force matching' method) and experimental data. The database includes many different structures, including bulk, cluster, liquid and several defect structures. The potential fit to the forces database, which has 2201 forces generated using a local orbital pseudopotential method, is good. This new EAM potential gives good results for various bulk structural properties.

Original languageEnglish (US)
Pages (from-to)293-303
Number of pages11
JournalModelling and Simulation in Materials Science and Engineering
Volume4
Issue number3
DOIs
StatePublished - Dec 1 1996
Externally publishedYes

ASJC Scopus subject areas

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

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