Interatomic potentials and atomistic calculations of some metal hydride systems

S. J. Liu, San-Qiang Shi, H. Huang, C. H. Woo

Research output: Journal article publicationConference articleAcademic researchpeer-review

19 Citations (Scopus)

Abstract

The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.
Original languageEnglish
Pages (from-to)64-69
Number of pages6
JournalJournal of Alloys and Compounds
Volume330-332
DOIs
Publication statusPublished - 17 Jan 2002
EventProceedings of the International Symposium on Metal-Hydrogen (MH 2000) - Noosa Heads, QLD, Australia
Duration: 1 Oct 20006 Oct 2000

Keywords

  • Ab initio interatomic potential calculations
  • Inverted pair potentials
  • Metal hydrides

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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