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

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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

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.

    Research areas

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

ID: 1279461