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Acta Phys. -Chim. Sin.  2009, Vol. 25 Issue (12): 2531-2536    DOI: 10.3866/PKU.WHXB20091212
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.

Key wordsIntermetallic compound      NiAl alloy      Lattice model      Point defect      Monte Carlo simulation     
Received: 25 June 2009      Published: 27 October 2009
MSC2000:  O641  
Corresponding Authors: ZHENG Hui     E-mail:
Cite this article:

ZHENG Hui, SHEN Liang, BAI Bin. Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl. Acta Phys. -Chim. Sin., 2009, 25(12): 2531-2536.

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