@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 = {<p style="text-align: justify;">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
Ni<sub>3</sub>Al) 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.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.111115.271115a},
url = {http://global-sci.org/intro/article_detail/cicp/11166.html}
}