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

Yin Deqiang , Xianghe Peng, Yi Qin, Zhongchang Wang

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

LanguageEnglish
Number of pages10
JournalSurface and Interface Analysis
Early online date17 Apr 2012
DOIs
Publication statusPublished - 2012

Fingerprint

Alloying elements
atomic structure
alloying
adhesion
Adhesion
Coatings
coatings
Bond length
Alloying
Electronic properties
Charge transfer
electronics
Atoms
charge transfer
shift
atoms
interactions

Keywords

  • first-principles calculations
  • interface
  • adhesion and bonding
  • multilayered coatings
  • atomic structure
  • adhesion
  • bonding variation
  • TiN/VN interface
  • chemical segregation

Cite this

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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.",
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Adhesion, atomic structure and bonding variation in TiN/VN interface by chemical segregations. / Deqiang , Yin; Peng, Xianghe; Qin, Yi; Wang, Zhongchang.

In: Surface and Interface Analysis, 2012.

Research output: Contribution to journalArticle

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