The effect of gold concentration on the thermodynamic stability of Cu1– xAux nanoalloy

S. Baidyshev, Yu. Ya. Gafner

KEYWORDS:

nanoalloy, melting point, pentagonal symmetry, computer modeling, strong bond

ABSTRACT:

The thermodynamic stability boundaries of the  initial FCC phase in CuAu nanoalloy clusters up to 3 nm at various concentrations of AuBy atoms were studied by means of  molecular dynamics technique using a modified strong TB-SMA bond potential. It was revealed that under the effect of the temperature factor in small CuAu clusters a transition from the initial FCC phase in other structural modifications, including those with pentagonal symmetry, occurs.  The temperature of  structural transition decreases with increasing  Au atom concentrations for small nanoalloy particles . The melting point dependence of  the CuAu nanoparticles with the size up to 3 nm from the Au atom concentration was determined. It was found that in the case of clusters characterized by structural transition, the melting point is a linear increasing function of concentration, while for the clusters without structural transition the melting point is a linearly decreasing function of concentration.