Molecular Dynamics Study of Thermal Properties of Intermetallic Alloys

Authors : H H KART, M TOMAK, T ÇAĞIN

Pages : 311-317

Doi:10.3906/vet-1201-35

View : 27 | Download : 6

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Molecular dynamics simulations of bulk copper, gold pure metals and their ordered intermetallics alloys of Cu3Auinsert ignore into journalissuearticles values(L12); and CuAu3insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(SC); and Quantum Sutton-Chen insert ignore into journalissuearticles values(Q-SC); many-body potentials are used in the constant enthalpy-constant pressure ensemble insert ignore into journalissuearticles values(HPN); and constant pressure-constant temperature ensemble insert ignore into journalissuearticles values(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