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In this work, we discuss the mixing thermodynamics of cubic (B1) Ti1-xAlxN/TiN(001) multilayers. We show that interfacial effects suppress the mixing enthalpy compared to bulk Ti1-xAlxN. The strongest stabilization occurs for compositions in which the mixing enthalpy of bulk Ti1-xAlxN has its maximum. The effect is split into a strain and an interfacial (or chemical) contribution, and we show that both contributions are significant. An analysis of the local atomic structure reveals that the Ti atoms located in the interfacial layers relax significantly different from those in the other atomic layers of the multilayer. Considering the electronic structure of the studied system, we demonstrate that the lower Ti-site projected density of states at epsilon(F) in the Ti1-xAlxN/TiN multilayers compared to the corresponding monolithic bulk explains a decreased tendency toward decomposition.<p>Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL [10-0026]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Multiscale computational-design of novel hard nanostructure coatings; Swedish Research Council (VR) [2015-04391, 621-2012-4401, 2014-4750]; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program [8.1.18.2015]; LiLi-NFM; Swedish Government Strategic Research Area Grant in Materials Science</p

physical review. b./physical review. b

Coherency effects on the mixing thermodynamics of cubic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ti</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Al</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi><mml:mo>/</mml:mo><mml:mi>TiN</mml:mi></mml:mrow></mml:mrow></mml:math>(001) multilayers

Coherency effects on the mixing thermodynamics of cubicTi1−xAlxN/TiN(001) multilayers