AI Article Synopsis
- The study uses the Debye model and ab initio calculations to predict thermal expansion coefficients for multicomponent cubic nitride alloys at 0 K.
- The predictions are validated against experimental data for TiN and TiAlN and results from molecular dynamics simulations.
- It is found that the thermal expansion coefficients for the TiXAlN solid solutions increase with the amount of the alloying element X, except for Zr and Hf, which show a decrease under certain conditions.
Article Abstract
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 Grüneisen parameter. Our method is benchmarked against measured thermal expansion of TiN and TiAl N as well as against results of molecular dynamics simulations. We show that the thermal expansion coefficients of TiX Al N (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 [Formula: see text].
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| http://dx.doi.org/10.1088/1361-648X/aab0b8 | DOI Listing |
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