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Anisotropic crystal–melt interfacial energy and stiffness of aluminum

Published online by Cambridge University Press:  20 May 2015

Lingkang Wu ,
Ben Xu ,
Qiulin Li ,
Wei Liu  and
Mo Li
Lingkang Wu
Affiliation:
Key Laboratory of Advanced Materials of Education of China, Tsinghua University, Beijing 100084, China; and School of Material Science and Engineering, Tsinghua University, Beijing 100084, China
Ben Xu*
Affiliation:
Key Laboratory of Advanced Materials of Education of China, Tsinghua University, Beijing 100084, China; and School of Material Science and Engineering, Tsinghua University, Beijing 100084, China
Qiulin Li*
Affiliation:
Key Laboratory of Advanced Materials of Education of China, Tsinghua University, Beijing 100084, China; and School of Material Science and Engineering, Tsinghua University, Beijing 100084, China
Wei Liu
Affiliation:
Key Laboratory of Advanced Materials of Education of China, Tsinghua University, Beijing 100084, China; and School of Material Science and Engineering, Tsinghua University, Beijing 100084, China
Mo Li*
Affiliation:
School of Material Science and Engineering, Tsinghua University, Beijing 100084, China; and School of Material Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0245, USA
*
a)Address all correspondence to these authors. e-mail: xuben@mail.tsinghua.edu.cn
b)e-mail: mo.li@gatech.edu
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Abstract

The crystal–melt interfacial free energy is an important quantity governing many kinetic phenomena including solidification and crystal growth. Although general calculation methods are available, it is still difficult to obtain the interfacial energies that differ only slightly due to anisotropy. Here, we report such a calculation of Al crystal–melt interfacial energy based on the general framework of the capillary fluctuation method (CFM). The subtle dependence of both the melting temperature and interfacial free energy at melting temperature on the crystal interface orientation was examined. For Al, the average melting temperature is obtained at 934.79 ± 5 K and the orientationally averaged mean interfacial free energy is 98.35 mJ/m2. In addition, the anisotropy of the interfacial free energy is found weak, nevertheless with the values ranked as γ100 > γ110 > γ111.

Keywords

crystal–melt interfaceinterface stiffnessmolecular dynamics simulation
Type
Articles
Information
Journal of Materials Research , Volume 30 , Issue 11 , 14 June 2015 , pp. 1827 - 1835
Copyright
Copyright © Materials Research Society 2015 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

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