Vacancy-dependent stability of cubic and wurtzite Ti1- x Al x N

H Euchner; P H Mayrhofer

doi:10.1016/j.surfcoat.2015.05.017

Vacancy-dependent stability of cubic and wurtzite Ti_{1- x} Al _x N

Surf Coat Technol. 2015 Aug 15:275:214-218. doi: 10.1016/j.surfcoat.2015.05.017.

Authors

H Euchner¹, P H Mayrhofer¹

Affiliation

¹ Institute of Materials Science and Technology, Technische Universität Wien, 1060 Vienna, Austria.

Abstract

While it is well-known that supersaturated cubic-structured Ti_1-x Al _x N can be prepared by physical vapor deposition, the impact of point defects on formation process and cubic to wurtzite transition is largely unexplored. Irrespective of point defects, ab initio calculations correctly predict the Al concentration of the cubic to wurtzite transition. By means of density functional theory we show that vacancies on metal and/or non-metal sites only slightly affect the cubic to wurtzite transition region, whereas they clearly affect the physical properties.

Keywords: Density functional theory; Ti1−xAlxN; Vacancies.