Publications in Scientific Journals:
L. Zhou, F. Klimashin, D. Holec, P.H. Mayrhofer:
"Structural and mechanical properties of nitrogen-deficient cubic Cr-Mo-N and Cr-W-N systems";
Scripta Materialia,
123
(2016),
34
- 37.
English abstract:
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 γ-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 experimentally 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.
Keywords:
Cr-Mo-N and Cr-W-N, Vacancy, First-principles, Mechanical properties, Phase stability
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1016/j.scriptamat.2016.05.036
Created from the Publication Database of the Vienna University of Technology.