ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2009,Vol.25>> Issue(12)>> 2531-2536     doi: 10.3866/PKU.WHXB20091212         中文摘要
Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl
ZHENG Hui, SHEN Liang, BAI Bin
Institute of Applied Physics and Computational Mathematics, Beijing 100094, P. R. China; National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907, Sichuan Province, P. R. China
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The concentration of point defects and the relative activity of Al in NiAl alloys at 1273 K were calculated using the Monte Carlo method with the grand canonical ensemble (GCMC). The results were compared to experimental data and theoretical results obtained by the defect correlation model (DCM). When the proportion of Ni atoms is more than 0.475, the lattice model describes the behavior of NiAl alloys well. With a proportion of Ni atoms of less than 0.475 the parameters must be modified because the concentration of vacancies is more than 0.05. The GCMC method simulates the thermodynamic properties of the lattice model well. DCM is an accurate theoretical method but does not describe the thermal excitation of Al vacancies in rich Ni alloys or the correlation of Ni vacancies in rich Al alloys well.

Keywords: Intermetallic compound   NiAl alloy   Lattice model   Point defect   Monte Carlo simulation  
Received: 2009-06-25 Accepted: 2009-08-19 Publication Date (Web): 2009-10-27
Corresponding Authors: ZHENG Hui Email:

Cite this article: ZHENG Hui, SHEN Liang, BAI Bin. Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl[J]. Acta Phys. -Chim. Sin., 2009,25 (12): 2531-2536.    doi: 10.3866/PKU.WHXB20091212
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