Template effect in TiN/AlN multilayered coatings from first principles

Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang

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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
Issue number8
Early online date25 Apr 2015
Publication statusPublished - 30 Sept 2015


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


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