Template effect in TiN/AlN multilayered coatings from first principles

Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang

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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.
Original languageEnglish
Pages (from-to)10095–10101
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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AB - 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.

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