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《Journal of Shanghai Jiaotong University》 2002-01
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Calculation of the Phase Energy in Fe-Ni Alloy with Modified Embedded Atom Method

MENG Qing ping, LIU Qi zheng, RONG Yong hua, XU Zu yao(T.Y.HSU) (School of Materials Science and Eng., Shanghai Jiaotong Univ., Shanghai 200030, China)  
The modified embedded atom method (MEAM) was used to systematically study the order and disorder phases with fcc or bcc structure in Fe Ni alloys, in which the relationship between the content of Ni and the probability for an atom occupying a lattice point was introduced to compute the energies of disorder phases. The calculated results indicate that the equilibrium concentrations of the two disorder phases, α (bcc) and γ (fcc), are 8.6%Ni and 31.5%Ni at 347°C respectively, which is basically coincident with the Fe Ni phase diagram. Based on the calculation of the energies of three order phases, it is expected that FeNi 3 should exist in the most stable state, the following is FeNi and the last is Fe 3Ni. Their stability agrees with the experimental results reported in literatures.
【Fund】: 国家自然科学基金资助项目 ( 5 999710 2 9)
【CateGory Index】: TG113.12
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