Diffusion in Ni-Based Single Crystal Superalloys with Density Functional Theory and Kinetic Monte Carlo Method
Year: 2016
Communications in Computational Physics, Vol. 20 (2016), Iss. 3 : pp. 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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.111115.271115a
Communications in Computational Physics, Vol. 20 (2016), Iss. 3 : pp. 603–618
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 16