Determination of thermal and nucleation rate properties of Pd-Au, Pd-Au and Ag-Au metallic systems: A molecular dynamic study

Abstract

Molecular dynamics (MD) simulation employing Sutton-Chen (SC) based on embedded atom method was used to investigate the effect of Au addition to Pt, Pd and Ag metallic systems on the thermal properties, lattice parameters and nucleation rates at nano-scale. The potential energies, melting temperatures and heat of fusions of systems were determined by using MD calculations. The nucleation rates for systems were examined with classical nucleation theory (CNT) during the solidification at a slow cooling rate. The structural characteristics from melt to solid were analyzed with radial distribution function (RDF) curves during the phase transitions. The crystal-type bonded pairs described by indexes of Honeycutt-Andersen (HA) method were considered as embryos in the systems. As a result, the simulation results were in good agreement with the experimental and other simulation studies based on CNT.