Thermal and mechanical properties of Cu–Au intermetallic alloys

Abstract

The thermal and mechanical properties of Cu, Au pure metals and their ordered intermetallic alloys of Cu3Au(L12), CuAu(L10) and CuAu3(L12) are studied by using the molecular dynamics simulation. The effects of temperature and concentration on the physical properties of CuxAu1−x are analysed. Sutton–Chen (SC) and quantum Sutton–Chen (Q-SC) many-body potentials are used. The simulation results such as cohesive energy, density, elastic constants, bulk modulus, heat capacity, thermal expansion, melting points and phonon dispersion curves are in good agreement with the available experimental data at the various temperatures. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters.