posted on 2019-07-31, 12:39authored byRui Yan, Sida Ma, Tao Jing, Hongbiao Dong
Using molecular dynamics simulation and a newly developed COMB3 potential, the in-plane ordering and diffusion constant profiles at the homogeneous (100), (110), and (111) interfaces between solid and liquid Al have been examined. We found that the in-plane ordering characterized by 2-D density maps and 2-D structure factors existed in the first 6, 10, and 3 out-of-plane layers at the (100), (110), and (111) interfaces, respectively, showing a strong dependence on substrate orientation. In layers with in-plane ordering, the diffusion constant is greatly reduced relative to its value in the bulk liquid, while the influence of layers without in-plane ordering is negligible. The three diffusivity components turn out to be isotropic at the homogeneous interfaces. The Al-Al interfaces studied here will serve as an important reference in comparisons of the structure and properties of different solid-liquid interfaces, which will greatly support the design of grain refiners.
Funding
This research was funded by the National Natural Science Foundation of China, grant number
[51320105003] and [51674153], and the Chinese Scholarship Council (CSC).
The authors acknowledge the National Supercomputer Centre in Tianjing for providing
access to TianHe-1(A) where the calculations were performed.
History
Citation
Metals, 2018, 8 (8), 602
Author affiliation
/Organisation/COLLEGE OF SCIENCE AND ENGINEERING/Department of Engineering