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The miscibility of CuxAg1

xI using a Tersoff potential

Article Ecrit par: Sekkal, W. ; Aourag, H. ; Certier, M. ; Laref, A. ; Zaoui, A. ;

Résumé: 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.


Langue: Anglais