Molecular dynamics study of thermal properties of intermetallic alloys

Abstract

Molecular dynamics simulations of bulk copper, gold pure metals and their ordered intermetallics alloys of Cu3Au(L12) and CuAu 3(L12) have been carried out between above 0 K and below the their melting points of the materials for predicting their temperature-dependent thermophysical properties. The effects of temperature and concentration on the physical properties such as enthalpy, volume, heat capacity, thermal expansion and density of CuxAu1-x are studied. Especially, temperature-dependent polynomial functions of enthalpy, volume and density are obtained. Sutton-Chen (SC) and Quantum Sutton-Chen (Q-SC) many-body potentials are used in the constant enthalpy-constant pressure ensemble (HPN) and constant pressure-constant temperature ensemble (TPN). Three important properties such as the coefficient of thermal volume expansion, heat capcity and density are correctly found to increase with temperature. Q-SC potential parameter results are usually closer to experimental values than the ones predicted from SC potential parameters. © TÜBİTAK.