Molecular dynamics simulation of Ni₃Al melting

Rongshan Wang1, 4), Huaiyu Hou2), Xiaodong Ni3), and Guoliang Chen1, 2) 1) State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China 2) Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China 3) School of Applied Science, University of Science and Technology Beijing, Beijing 100083, China 4) Power Plant Life Management Research Center, Suzhou Nuclear Power Research Institute, Suzhou 215004, China

摘 要：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.

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