Volume 20, Issue 3
Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method

Min Sun, Zi Li, Guo-Zhen Zhu, Wen-Qing Liu, Shao-Hua Liu & Chong-Yu Wang

Commun. Comput. Phys., 20 (2016), pp. 603-618.

Published online: 2018-04

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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 γ ′ 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.

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@Article{CiCP-20-603, author = {Min Sun, Zi Li, Guo-Zhen Zhu, Wen-Qing Liu, Shao-Hua Liu and Chong-Yu Wang}, title = {Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method}, journal = {Communications in Computational Physics}, year = {2018}, volume = {20}, number = {3}, pages = {603--618}, 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 γ ′ 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.111115.271115a}, url = {http://global-sci.org/intro/article_detail/cicp/11166.html} }
TY - JOUR T1 - Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method AU - Min Sun, Zi Li, Guo-Zhen Zhu, Wen-Qing Liu, Shao-Hua Liu & Chong-Yu Wang JO - Communications in Computational Physics VL - 3 SP - 603 EP - 618 PY - 2018 DA - 2018/04 SN - 20 DO - http://dor.org/10.4208/cicp.111115.271115a UR - https://global-sci.org/intro/cicp/11166.html KW - AB -

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 γ ′ 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.

Min Sun, Zi Li, Guo-Zhen Zhu, Wen-Qing Liu, Shao-Hua Liu & Chong-Yu Wang. (1970). Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method. Communications in Computational Physics. 20 (3). 603-618. doi:10.4208/cicp.111115.271115a
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