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Adhesion, atomic structure and bonding variation in TiN/VN interface by chemical segregations

Deqiang, Yin and Peng, Xianghe and Qin, Yi and Wang, Zhongchang (2012) Adhesion, atomic structure and bonding variation in TiN/VN interface by chemical segregations. Surface and Interface Analysis. ISSN 0142-2421

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Abstract

Introduction of alloying elements often alters properties of materials. In the technologically significant multilayered superlattice coatings, interfaces are known to play a key role in the deformation mechanisms, especially in the phenomenon of interfaceinduced superhardness at nanoscale. Here, we elucidate, by first-principles calculations, atomic structure of TiN/VN interface and its relationship to adhesion upon introducing Cr, Mo, Ta, Y, Al, Nb, Zr, and Sc, the very commonly occurring alloying elements in the coating. We find that the elements Cr, Mo, Ta, Y weaken substantially interfacial adhesion, whereas the others modify adhesion only slightly. The bond length, charge transfer, and interactions between atoms at interface are found to be the key factors to understanding the origin of shift in properties in the coatings with the chemical alloying. Using several methods of analysis, we have clarified electronic mechanism behind the variation induced by alloying elements and determined the interfacial bonding nature to be mainly ionic with a certain degree of covalency. The theoretical calculations presented provide insight into the complex electronic properties of the TiN/VN interfaces with alloying elements. Our findings help enhance performances of the multilayered coatings for wide-ranging applications.

Item type: Article
ID code: 40754
Keywords: first-principles calculations, interface, adhesion and bonding, multilayered coatings, atomic structure, adhesion, bonding variation, TiN/VN interface, chemical segregation, Engineering design, Materials Chemistry, Surfaces, Coatings and Films, Chemistry(all), Surfaces and Interfaces, Condensed Matter Physics
Subjects: Technology > Engineering (General). Civil engineering (General) > Engineering design
Department: Faculty of Engineering > Design, Manufacture and Engineering Management
Technology and Innovation Centre > Advanced Engineering and Manufacturing
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Depositing user: Pure Administrator
Date Deposited: 06 Aug 2012 15:56
Last modified: 27 Mar 2014 10:25
URI: http://strathprints.strath.ac.uk/id/eprint/40754

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