Monte Carlo simulation of specific heat of liquid Ni–Mo alloys

The Monte Carlo method with embedded-atom method (EAM) potential is applied to simulate the specific heat Cp of a liquid Ni-Mo binary alloy system. The simulated Cp value of liquid Ni at the melting temperature is 22.79 J mol-1 K-1, indicating that the simulation method and EAM parameters in simulation are acceptable. The simulated temperature coefficient of the specific heat for liquid Ni is -2.10 X 10-2 J mol-1 K-2. Based on the relationship between system energy and temperature, the various specific heats of liquid Ni-Mo alloys under different undercooling and compositions were determined. The dependence of the specific heat of liquid Ni-Mo alloys on the composition and undercooling is discussed.