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Trends in the elastic response of binary early transition metal nitrides

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arxiv 1111.2737 v1 pith:4E5XNXWO submitted 2011-11-11 cond-mat.mtrl-sci

David Holec , Martin Friák , Jörg Neugebauer , Paul H. Mayrhofer This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords elasticbinarynitridesconstantsearlymetalresponsetransition
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Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN, TiN, VN, YN, ZrN, NbN, LaN, HfN, and TaN) and AlN. In particular, single crystal elastic constants, Young's modulus in different crystallographic directions, polycrystalline values of shear and Young's moduli, and the elastic anisotropy factor were calculated. Additionally, we provide estimates of the third order elastic constants for the ten binary nitrides.

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  1. Observation of pseudogap in Cr_{1-x}Y_xN magnetic alloy and its impact on the Seebeck coefficient by ab-initio calculations

    cond-mat.mtrl-sci 2025-05 conditional novelty 5.0 of 10

    First-principles calculations of CrYN alloys find that a pseudogap in both spin channels and a steep DOS slope at the Fermi level correlate with higher Seebeck coefficients, with a maximum zT of 0.35 at 800 K.

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