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The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface

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journal contribution
posted on 2019-07-31, 12:39 authored by Rui 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

Version

  • VoR (Version of Record)

Published in

Metals

Publisher

MDPI

issn

2075-4701

Acceptance date

2018-07-30

Copyright date

2018

Available date

2019-07-31

Publisher version

https://www.mdpi.com/2075-4701/8/8/602

Language

en