Origin of the nitrogen over- and understoichiometry in Ti0.5Al0.5N thin films

被引：50

作者：

Baben, Moritz To ^{[1
]}

Raumann, Leonard ^{[1
]}

Music, Denis ^{[1
]}

Schneider, Jochen M. ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, D-52074 Aachen, Germany

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 15期

关键词：

BRILLOUIN-ZONE INTEGRATIONS; MICROSTRUCTURE; COATINGS; ALLOYS; DEPOSITION; EQUATIONS;

D O I：

10.1088/0953-8984/24/15/155401

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.%.

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页数：3

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