Origin of the nitrogen over- and understoichiometry in Ti(0.5)Al(0.5)N thin films

J Phys Condens Matter. 2012 Apr 18;24(15):155401. doi: 10.1088/0953-8984/24/15/155401. Epub 2012 Mar 22.

Abstract

To identify the origin of the experimentally observed nitrogen over- and understoichiometry in TiAlN thin films, various point defect configurations were studied by ab initio calculations in terms of formation energies, equilibrium volume and elastic moduli. From formation energies and comparison to existing experimental equilibrium volume and elasticity data, it is shown that nitrogen vacancies and metal vacancies are responsible for nitrogen understoichiometry and overstoichiometry, respectively. Irrespective of the type of vacancies, the bulk modulus is decreased by approximately 7% as the nitrogen concentration is increased or decreased by 3 at.%.

Publication types

  • Research Support, Non-U.S. Gov't