Structural and mechanical properties of nitrogen-deficient cubic Cr-Mo-N and Cr-W-N systems

SCRIPTA MATERIALIA

卷:123

Article

Zhou, Liangcai¹  Klimashin, Fedor F.¹  Holec, David²  Mayrhofer, Paul H.¹ 

[1] Vienna Univ Technol, Inst Mat Sci & Technol, Vienna, Austria

[2] Univ Leoben, Dept Phys Met & Mat Testing, Leoben, Austria

关键词: Cr-Mo-N and Cr-W-N;    Vacancy;    First-principles;    Mechanical properties;    Phase stability;   

DOI  :  10.1016/j.scriptamat.2016.05.036

来源: Elsevier

【 摘 要 】

Our computational and experimental results reveal the inherent driving force of cubic Cr-TM-N (TM = Mo, W) solid solutions for nitrogen deficiency, expressed chemically as Cr1-xTMxN1-0.5x. Their computationally predicted large positive mixing enthalpies indicate a high driving force for isostructural decomposition into B1-structured CrN and gamma-TM2N. The calculations further predict an improved ductility with increasing TM-content and significant anisotropy of elastic constants and Young's modulus in the entire compositional range. The experiinentally measured lattice parameters, nitrogen content in Cr-Mo-N, and elastic properties of Cr1-xTMxN1-0.5x corroborated our theoretical predictions. Our combined theoretical and experimental study provides new understanding and insights into these complex material systems. (C) 2016 Elsevier Ltd.

【 授权许可】

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