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Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. University of Saarland, Germany.
University of Leoben, Austria.
Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2286-5588
University of Saarland, Germany.
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2017 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 127, 124-132 p.Article in journal (Refereed) Published
Abstract [en]

We give a comprehensive overview of the elastic properties of cubic quaternary transition metal nitride alloys and coherent nitride multilayers for design of wear resistant hard coatings. The elastic stiffness constants of the alloys are calculated using the special quasirandom structure method. For multilayers with sharp interfaces we prove the applicability of a linear-elasticity approximation and show that it can be used with success instead of performing direct computationally demanding ab initio calculations. We explore the trends and the potential of multicomponent alloying in engineering the strength and ductility of both, quaternary alloys and their multilayers. We investigate X(i-x-y)TixAlyN alloys where Xis Zr, Hf, V, Nb or Ta, and present an analysis based on increasing x. We show that with increasing Ti content ductility can increase in each alloy. Elastic isotropy is observed only in (Zr,Hf,V)((i-x-y))TixAlyN alloys in the middle of the compositional triangle, otherwise a high Youngs modulus is observed along [001]. We predict that coherent TiN/X(1-x-y)TixAlyN and ZrN/X(i-x-3)TixAlyN alloy multilayers with the [111] interfacial direction show increasing ductility with increasing x, while the multilayers with the [001] orientation become more brittle. We show that the Youngs moduli variation in the parent bulk quaternary nitride alloy provide a reliable descriptor to screen the Youngs modulus of coherent multilayers in high-throughput calculations. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2017. Vol. 127, 124-132 p.
Keyword [en]
Ab initio calculations; Elastic properties; Transition metal nitride alloys; Multicomponent; Multilayers
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:liu:diva-136865DOI: 10.1016/j.actamat.2017.01.017ISI: 000397362600012OAI: oai:DiVA.org:liu-136865DiVA: diva2:1092107
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL Grant [10-0026]; MERA.NET [2013-02355]; Erasmus Mundus Joint European Doctoral Programme DocMASE; Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Grant of Ministry of Education and Science of the Russian Federation [14.Y26.31.000]

Available from: 2017-04-30 Created: 2017-04-30 Last updated: 2017-04-30

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