材料期刊网

In this paper, a series of molecular dynamics simulations based on tight-binding potentials has been performed for the crystalline phase and the liquid intermetallic compound Ni3Al and Cu3Au. The simulated results were used to calculate the thermodynamic properties by thermodynamic integration methods. Among thermodynamic quantities, the temperature dependences of the Gibbs free energies of crystalline and liquid Ni3Al and Cu3Au were determined, and then the derived thermodynamic melting points T-m are about 1500 and 1460 K respectively, about 50 K lower and 100 K higher than the corresponding experimental values. In addition, the temperature dependences of the internal energies and volumes were also obtained. The calculated volumes of crystalline Cu3Au from 300 to 850 K agree very well with the corresponding experimental values.