Molecular dynamics study of surface nucleation and growth mechanism in Cu-based CuPtPd ternary alloy system

Abstract

This study report that a classical molecular dynamics (MD) simulation method has been performed to investigate the nucleation and growth mechanism from amorphous matrix of Cu-based CuPtPd ternary alloy system with different Pt and Pd addition at nano-scale. The Embedded Atom Method (EAM) utilizing the Sutton-Chen (SC) version is used to calculate interatomic interactions as a semi-empirical potential energy function. The crystallization stages have been examined by using computational method at different annealing temperatures using Johnson-Mehl-Avrami-Kolmogorov (JMAK) equations. The structural developments of systems are analysed with radial distribution function (RDF). Crystallized fractions (x) against annealing time have been calculated from the crystal-type bonded pairs based on Honeycutt-Andersen (HA) cluster analysis index. It is found that an increase in annealing temperature of systems plays important role for crystallization. In addition, the surface nucleation and one-dimensional growth are favourable for low Cu compositions in the CuPtPd system at low annealing temperatures. These findings shed new light on understanding the crystallization kinetics of CuPtPd system by using computer simulation method.