Microscopic Phase-Field Simulation for the Influence of Interatomic Potential on the Precipitation Process of Ni_(75)Al_(14)Mo_(11) Alloy  

作　　者：Qing-Shuang Ma Yu-Chun Jin Yu-Hong Zhao Huai-Ming Sui Pu Zhang 

机构地区：[1]School of Materials Science and Engineering, North University of China [2]Yangzhou Feng Ming Metal Products Co., Ltd

出　　处：《Acta Metallurgica Sinica(English Letters)》2016年第10期975-984,共10页金属学报（英文版）

基　　金：financially supported by the National Natural Science Foundation of China (Nos. 51,204,147 and 51274175);International Cooperation Project Supported by Ministry of Science and Technology of China (No. 2014DFA50320);International Science and Technology Cooperation Project of Shanxi Province (Nos. 2013081017 and 2012081013)

摘　　要：Abstract The process of γ＇ phase precipitating from Ni75Al14MO11 is studied by a computational simulation technique based on microscopic phase-field kinetics model. We studied the phase transformation with the purpose of clarifying the influence of the nearest interatomic potential V Ni-Al （the nearest interatomic potential） on the precipitation process of γ＇ phase. The result demonstrates that there are two kinds of ordered phases, respective Llo and L12 in the early stage, and Llo phase transforms into L12 phase subsequently. For L12 phase, Ni atoms mainly occupy α site （face center positions）, while Al and Mo atoms occupy fl sites （the vertex positions）. When VNi-Al is increased by 10 MeV, the occupation probability of Ni atoms on α sites and Al atoms on β sites are enhanced. Enhanced VNi-Al facilitates clustering and ordering of Al atom, which promotes the formation of the γ＇ phase. At last, the simulation result was discussed by employing the thermodynamic stability.Abstract The process of γ＇ phase precipitating from Ni75Al14MO11 is studied by a computational simulation technique based on microscopic phase-field kinetics model. We studied the phase transformation with the purpose of clarifying the influence of the nearest interatomic potential V Ni-Al （the nearest interatomic potential） on the precipitation process of γ＇ phase. The result demonstrates that there are two kinds of ordered phases, respective Llo and L12 in the early stage, and Llo phase transforms into L12 phase subsequently. For L12 phase, Ni atoms mainly occupy α site （face center positions）, while Al and Mo atoms occupy fl sites （the vertex positions）. When VNi-Al is increased by 10 MeV, the occupation probability of Ni atoms on α sites and Al atoms on β sites are enhanced. Enhanced VNi-Al facilitates clustering and ordering of Al atom, which promotes the formation of the γ＇ phase. At last, the simulation result was discussed by employing the thermodynamic stability.

关 键 词：Interatomic potential Phase transformation Microscopic phase-field Occupation probability 

分 类 号：O562[理学—原子与分子物理]