Atomistic model of gallium

Abstract

A modified embedded atom model of gallium has been developed. This simple atomic level model is able to reproduce the unusual behavior of this complex element. The calculated energetics and volumes of many allotropic phases of gallium are found to be in close agreement with first principles calculations and experiment. Calculated thermodynamic and elastic properties are also in reasonable agreement with the available experimental and first principles data. The model also reproduces the low melting point of gallium.