Optimization and melting dynamics of CuAgAu ternary nanoalloys

In this study, a theoretical investigation of CuAgAu ternary nanoalloys, consisting of N = 23 and N = 26 atoms, was carried out by modelling interatomic interactions with the Gupta many-body potential energy function. The lowest energy structures for all compositions of Cu3AgnAu20-n (n=0-20) and Cu4AgnAu22-n (n=0-22) ternary nanoalloys were obtained using the Basin Hopping algorithm. Excess energy and second energy difference analyzes were performed to investigate the stability of nanoalloys. The melting behavior of the most stable nanoalloys, found by energy analyzes, were investigated using the Canonical Molecular Dynamics Simulation method. MD simulations of CuAgAu nanoalloys have been carried out at low and high temperatures to study solid and liquid properties of nanoalloys. Caloric curve, Lindemann index and radial distribution function were calculated for estimating the melting point of the CuAgAu nanoalloys