Two-band second moment model and an interatomic potential for caesium

Graeme Ackland, S K Reed

Research output: Contribution to journalArticlepeer-review

Abstract

A semiempirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second-moment tight-binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short-ranged pair potentials. Parameters for a model potential for caesium are derived and tested.

Original languageEnglish
Article number174108
Pages (from-to)-
Number of pages9
JournalPhysical review B: Condensed matter and materials physics
Volume67
Issue number17
DOIs
Publication statusPublished - 1 May 2003

Keywords

  • HIGH-PRESSURE
  • TRANSITION-METALS
  • PHASE-TRANSITIONS
  • POINT-DEFECTS
  • CESIUM
  • INSTABILITIES
  • SIMULATION
  • SILICON
  • METHODOLOGY
  • STRAIN

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