Molecular dynamics simulation of Ni<sub>3</sub>Al melting

Rongshan Wang; Huaiyu Hou; Xiaodong Ni; Guoliang Chen

doi:10.1016/S1005-8850(08)60080-8

Volume 15 Issue 4

Aug. 2008

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文章导航 > 矿物冶金与材料学报（英文） > 2008 > 15(4): 425-429

Rongshan Wang, Huaiyu Hou, Xiaodong Ni, and Guoliang Chen, Molecular dynamics simulation of Ni₃Al melting, J. Univ. Sci. Technol. Beijing, 15(2008), No. 4, pp. 425-429. https://doi.org/10.1016/S1005-8850(08)60080-8

Cite this article as:

Rongshan Wang, Huaiyu Hou, Xiaodong Ni, and Guoliang Chen, Molecular dynamics simulation of Ni3Al melting, J. Univ. Sci. Technol. Beijing, 15(2008), No. 4, pp. 425-429. https://doi.org/10.1016/S1005-8850(08)60080-8

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Materials

Molecular dynamics simulation of Ni₃Al melting

State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
School of Applied Science, University of Science and Technology Beijing, Beijing 100083, China
Power Plant Life Management Research Center, Suzhou Nuclear Power Research Institute, Suzhou 215004, China

通讯作者:
Rongshan Wang E-mail: rswang@163.com

中文摘要

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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Materials

Molecular dynamics simulation of Ni₃Al melting

+ Author Affiliations

Abstract

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.
- Ni₃Al;
- melting point;
- molecular dynamics simulation;
- EAM potential