A Molecular Dynamics Study for the Thermophysical Properties of Liquid Ti–Al Alloys

Molecular dynamics simulations (MDS) employing an embedded-atom-method (EAM) are applied to calculate the density and specific heat of liquid Ti– Al alloys at temperatures above and below the melting temperature in a wide composition range. Both the temperature and composition dependences of these two properties are investigated. The excess volume of Ti–Al alloys is calculated from the predicted density, and shows a negative value. The specific heat of liquid Ti–Al alloys increases linearly with a decrease of temperature. Unlike the monotonic change of density with the addition of aluminum, the specific heat reaches its maximum value at the composition of Ti–50at%Al alloy. Thus, both the density and specific heat show highly nonideal behaviors, indicating that Neumann–Kopp’s rule does not apply.