Molecular dynamics simulation of Ni_3Al melting  

作　　者：Rongshan Wang Huaiyu Hou Xiaodong Ni Guoliang Chen 

机构地区：[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

出　　处：《Journal of University of Science and Technology Beijing》2008年第4期425-429,共5页北京科技大学学报（英文版）

基　　金：This study was financially supported by the National Natural Science Foundation of China (No.50431030).

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.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.

关 键 词：NI3AL melting point molecular dynamics simulation EAM potential 

分 类 号：TG113.12[金属学及工艺—物理冶金]