Template effect in TiN/AlN multilayered coatings from first principles

Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Multilayered TiN/AlN coatings find many technological applications where superhardness is suspected to be affected by AlN structures and template effect. Here, we demonstrate, by first-principles calculations on alternative adsorptions of Al and N atoms on Ti- and N-terminated TiN surfaces, that the preferred stacking sequences (i.e., having the largest adsorption energy) transform from fcc- to hcp- mode in first a few AlN layers. Using several analytic methods, we identify that for the T-terminated surface, the third added N layer is critical to inducing the structural transition of AlN, weakening the interaction between the second added Al and first added N atoms. The findings provide insight to the complicated template effects in TiN/AlN multilayered coatings, which are practically relevant for further improving property of multilayered coatings at the atomic scale.
LanguageEnglish
Pages10095–10101
Number of pages7
JournalCeramics International
Volume41
Issue number8
Early online date25 Apr 2015
DOIs
Publication statusPublished - 30 Sep 2015

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Coatings
Adsorption
Atoms

Keywords

  • TiN/AIN multilayered coatings
  • template effect
  • first principles

Cite this

Yin, Deqiang ; Peng, Xianghe ; Qin, Yi ; Wang, Zhongchang. / Template effect in TiN/AlN multilayered coatings from first principles. In: Ceramics International. 2015 ; Vol. 41, No. 8. pp. 10095–10101.
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Template effect in TiN/AlN multilayered coatings from first principles. / Yin, Deqiang; Peng, Xianghe; Qin, Yi; Wang, Zhongchang.

In: Ceramics International, Vol. 41, No. 8, 30.09.2015, p. 10095–10101.

Research output: Contribution to journalArticle

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