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Mixed-mode mechanical responses of Ni(111)/α-Al2O3(0001) interface by first-principle calculations

Published online by Cambridge University Press:  21 October 2013

Xiancong Guo ,
Zeying Bao  and
Fulin Shang
Xiancong Guo
Affiliation:
Department of Engineering Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi’an Jiaotong University, Xi’an 710049, China
Zeying Bao
Affiliation:
Department of Engineering Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi’an Jiaotong University, Xi’an 710049, China
Fulin Shang*
Affiliation:
Department of Engineering Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi’an Jiaotong University, Xi’an 710049, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Under the mixed-mode loading condition, mechanical responses of the Al-terminated O-site Ni(111)/α-Al2O3(0001) interface are investigated using first-principle calculations. The displacement-controlled loadings along 22.5, 45, and 67.5° orientations with respect to the interface are applied. The tension and shear responses of the interface are elaborated according to the computational results, including the mechanical strengths, the effect of tension softening, and the failure characteristic. In addition, the stress versus displacement relationships are derived out based on the general approach suggested by [Sun et al., Mater. Sci. Eng., A170, 67 (1993)], and the deviations between the analytical and computational results are examined in particular. Furthermore, the potential function and its development of this interface are discussed in detail.

Type
Articles
Information
Journal of Materials Research , Volume 28 , Issue 21 , 14 November 2013 , pp. 3018 - 3028
Copyright
Copyright © Materials Research Society 2013 

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References

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