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Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method

Published online by Cambridge University Press:  31 August 2016

Min Sun ,
Zi Li ,
Guo-Zhen Zhu ,
Wen-Qing Liu ,
Shao-Hua Liu  and
Chong-Yu Wang
Min Sun*
Affiliation:
Central Iron & Steel Research Institute, Beijing 100081, China
Zi Li
Affiliation:
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
Guo-Zhen Zhu
Affiliation:
State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
Wen-Qing Liu
Affiliation:
Key Laboratory for Microstructures, Shanghai University, Shanghai 200444, China
Shao-Hua Liu
Affiliation:
School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
Chong-Yu Wang*
Affiliation:
Central Iron & Steel Research Institute, Beijing 100081, China Department of Physics, Tsinghua University, Beijing 100084, China
*
*Corresponding author. Email addresses:cywang@mail.tsinghua.edu.cn (C.-Y.Wang), ilphysics@163.com (M. Sun)
*Corresponding author. Email addresses:cywang@mail.tsinghua.edu.cn (C.-Y.Wang), ilphysics@163.com (M. Sun)
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Abstract

In the paper, we focus on atom diffusion behavior in Ni-based superalloys, which have important applications in the aero-industry. Specifically, the expressions of the key physical parameter – transition rate (jump rate) in the diffusion can be given from the diffusion theory in solids and the kinetic Monte Carlo (KMC) method, respectively. The transition rate controls the diffusion process and is directly related to the energy of vacancy formation and the energy of migration of atom from density functional theory (DFT). Moreover, from the KMC calculations, the diffusion coefficients for Ni and Al atoms in the γ phase (Ni matrix) and the γʹ phase (intermetallic compound Ni3Al) of the superalloy have been obtained. We propose a strategy of time stepping to deal with the multi-time scale issues. In addition, the influence of temperature and Al concentration on diffusion in dilute alloys is also reported.

Keywords

Diffusion behaviortransition ratedensity functional theorykinetic Monte Carlo methodsuperalloy
Type
Research Article
Information
Communications in Computational Physics , Volume 20 , Issue 3 , September 2016 , pp. 603 - 618
Copyright
Copyright © Global-Science Press 2016 

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