Molecular dynamics simulation of Ni3Al melting

Abstract

With the Voter-Chen version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni₃Al alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.