An ab initio pair potential applied to metals

A. E. Carlsson, C. D. Gelatt, H. Ehrenreich

Research output: Contribution to journalArticlepeer-review

143 Scopus citations

Abstract

An exact procedure is derived for inverting the cohesive energy of an isostructural one-component system as a function of volume to find the radial pair potential that will reproduce the cohesive energy function. Pair potentials for K, Cu and Mo constructed in this way are compared with standard pair potentials from the literature, and used to calculate elastic properties.

Original languageEnglish
Pages (from-to)241-250
Number of pages10
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume41
Issue number2
DOIs
StatePublished - Feb 1980

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