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 Cu_3Au(L1_2) and CuAu_3(L1_2) 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 Cu_xAu_{1-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.

Keywords: Molecular dynamics, Sutton-Chen potential, intermetallic alloys, thermophysical properties.

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