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Crystals 2016, 6(4), 32; doi:10.3390/cryst6040032

The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model

1
Institute for Structure and Function, Chongqing University, Chongqing 401331, China
2
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
3
College of Aerospace Engineering, Chongqing University, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Academic Editor: Ronald W. Armstrong
Received: 22 January 2016 / Revised: 13 March 2016 / Accepted: 22 March 2016 / Published: 25 March 2016
(This article belongs to the Special Issue Crystal Dislocations)
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Abstract

The work of adhesion and the interface energy of NiAl/V coherent interface systems have been investigated using first-principles methods. The adhesion of the Ni-terminated interface is larger than the Al-terminated interface. The difference in charge density and the density of states show that the Ni-terminated interface is dominated by metallic bonds, and the Al-terminated interface is dominated by metallic and covalent bonds. To account for the effects of misfit dislocations on the semicoherent interfaces, the Peierls–Nabarro model combined with generalized stacking fault energy is employed to determine the interface energy. It is found that misfit dislocations can reduce the adhesion of the interface, and the reduction increases with the maximum of the restoring force. View Full-Text
Keywords: NiAl/V; adhesion; Peierls–Nabarro model; first-principles NiAl/V; adhesion; Peierls–Nabarro model; first-principles
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Linghu, Y.; Wu, X.; Wang, R.; Li, W.; Liu, Q. The Adhesive Properties of Coherent and Semicoherent NiAl/V Interfaces Within the Peierls-Nabarro Model. Crystals 2016, 6, 32.

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