Microscopic Phase-Field Simulation for the Influence of Interatomic Potential on the Precipitation Process of Ni75Al14MO11 Alloy

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 near...

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Published inActa metallurgica sinica : English letters Vol. 29; no. 10; pp. 975 - 984
Main Authors Ma, Qing-Shuang, Jin, Yu-Chun, Zhao, Yu-Hong, Sui, Huai-Ming, Zhang, Pu
Format Journal Article
LanguageEnglish
Published Beijing The Chinese Society for Metals 01.10.2016
Springer Nature B.V
Subjects
Alloys
Aluminum
Al原子
Atoms & subatomic particles
Characterization and Evaluation of Materials
Chemistry and Materials Science
Clustering
Corrosion and Coatings
Crystal structure
Electric fields
Energy
Fourier transforms
Gamma-prime phase (crystals)
Influence
Materials Science
Metallic Materials
Microstructure
Nanotechnology
Nickel base alloys
Organometallic Chemistry
Phase transitions
Point defects
Probability
Simulation
Spectroscopy/Spectrometry
Temperature
Tribology
原子间相互作用势
合金
场模拟
微观相场
数值模拟技术
沉淀过程
热力学稳定性
Interatomic potential
Phase transformation
Microscopic phase-field
Occupation probability
Online AccessGet full text
ISSN1006-7191
2194-1289
DOI10.1007/s40195-016-0444-8

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Summary: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.
Bibliography:Interatomic potential; Phase transformation; Microscopic phase-field; Occupation probability
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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.
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ISSN:1006-7191
2194-1289
DOI:10.1007/s40195-016-0444-8