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The miscibility of CuxAg1 − xI using a Tersoff potential
Journal article   Peer reviewed

The miscibility of CuxAg1 − xI using a Tersoff potential

W. Sekkal, A. Laref, H. Aourag, A. Zaoui and M. Certier
Superlattices and microstructures, Vol.28(1), pp.55-66
01/07/2000
DOI: https://doi.org/10.1006/spmi.1999.0782

Abstract

Tersoff potential, CuxAg1 − xI
Simulation methods have been used to study the miscibility ofCuxAg1−xI based on a Tersoff potential. Monte Carlo calculations show that CuxAg1−xI is a complete solid solution. This result agrees well with experiments using NMR and X-ray diffractions methods. Structural, elastic and thermodynamic properties are also predicted at 0.25, 0.5 and 0.75 using molecular dynamics simulations.

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