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Template effect in TiN/AlN multilayered coatings from first principles

Yin, Deqiang and Peng, Xianghe and Qin, Yi and Wang, Zhongchang (2015) Template effect in TiN/AlN multilayered coatings from first principles. Ceramics International, 41 (8). 10095–10101. ISSN 0272-8842

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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.