The thermal expansion coefficient of technologically relevant multicomponent cubic nitride alloys are predicted using the Debye model with ab initio elastic constants calculated at 0 K and an isotropic approximation for the Gruneisen parameter. Our method is benchmarked against measured thermal expansion of TiN and Ti(1-x)AlxN as well as against results of molecular dynamics simulations. We show that the thermal expansion coefficients of Ti(1-x-y)XyAlxN (X = Zr, Hf, Nb, V, Ta) solid solutions monotonously increase with the amount of alloying element X at all temperatures except for Zr and Hf, for which they instead decrease for y greater than or similar to 0.5.
Funding Agencies|Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026, 621-2012-4401]; Vinnova [2016-05156]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Vinnova (M-ERA.NET project: Multi-scale computational-driven design of novel hard nanostructured Coatings-MC2); Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]; Erasmus Mundus Joint European Doctoral Programme DocMASE