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

被引：21

作者：

Zhou, Liangcai ^{[1
]}

Klimashin, Fedor F. ^{[1
]}

Holec, David ^{[2
]}

Mayrhofer, Paul H. ^{[1
]}

机构：

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

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

来源：

SCRIPTA MATERIALIA | 2016年 / 123卷

基金：

奥地利科学基金会;

关键词：

Cr-Mo-N and Cr-W-N; Vacancy; First-principles; Mechanical properties; Phase stability; X-RAY-DIFFRACTION; CHROMIUM NITRIDE; HARD COATINGS; ELECTRONIC-STRUCTURE; MOLYBDENUM; MICROSTRUCTURE;

D O I：

10.1016/j.scriptamat.2016.05.036

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

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.

引用

页码：34 / 37

页数：4

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