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

Liucheng Zhou; Fedor Klimashin; David Holec; Paul Heinz Mayrhofer

doi:10.1016/j.scriptamat.2016.05.036

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

Liucheng Zhou
, Fedor Klimashin
, David Holec
, Paul Heinz Mayrhofer

Chair of Physical Metallurgy (420)

Institute of Materials Science and Technology

Research output: Contribution to journal › Article › Research › peer-review

19 Citations (Scopus)

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.

Original language	English
Pages (from-to)	34-37
Number of pages	4
Journal	Scripta materialia
Volume	123.216
Issue number	October
DOIs	https://doi.org/10.1016/j.scriptamat.2016.05.036
Publication status	Published - 2016

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10.1016/j.scriptamat.2016.05.036

Cite this

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title = "Structural and mechanical properties of nitrogen-deficient cubic Cr–Mo–N and Cr–W–N systems",

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.",

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T1 - Structural and mechanical properties of nitrogen-deficient cubic Cr–Mo–N and Cr–W–N systems

AU - Zhou, Liucheng

AU - Klimashin, Fedor

AU - Holec, David

AU - Mayrhofer, Paul Heinz

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

U2 - 10.1016/j.scriptamat.2016.05.036

DO - 10.1016/j.scriptamat.2016.05.036

M3 - Article

SN - 1359-6462

VL - 123.216

SP - 34

EP - 37

JO - Scripta materialia

JF - Scripta materialia

IS - October

ER -