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Citation: ZHENG Hui, SHEN Liang, BAI Bin. Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl[J]. Acta Physico-Chimica Sinica, ;2009, 25(12): 2531-2536. doi: 10.3866/PKU.WHXB20091212 shu

Monte Carlo Simulation of a Lattice Model for the Intermetallic Compound NiAl

1.
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

Received Date: 25 June 2009
Available Online: 27 October 2009

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.
- Intermetallic compound,
- NiAl alloy,
- Lattice model,
- Point defect,
- Monte Carlo simulation
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