First-principles calculations of the AlN/Ti interface properties

Lei Li,Xueyan Yan,Bingzheng Yang,Sen Yang,Alex A. Volinsky,Xiaolu Pang

Chemical Physics Letters（2023）

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Abstract

•A series of low-index crystal surfaces of AlN ceramics and Ti metals are constructed.•The calculated work of separation and distance at elevated temperatures demonstrated good thermal stability of the interface.•Elastic and shear modulus were calculated and a certain orientation dependence was found.

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Key words

First -principles calculations, Interface, Thermal stability, Orientation

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