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Thermal expansion of quaternary nitride coatings
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Natl Univ Sci and Technol MISIS, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Saarland Univ, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2286-5588
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Natl Univ Sci and Technol MISIS, Russia.
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 13, article id 135901Article in journal (Refereed) Published
Abstract [en]

The thermal expansion coefficient of technologically relevant multicomponent cubic nitride alloys are predicted using the Debye model with ab initio elastic constants calculated at 0 K and an isotropic approximation for the Gruneisen parameter. Our method is benchmarked against measured thermal expansion of TiN and Ti(1-x)AlxN as well as against results of molecular dynamics simulations. We show that the thermal expansion coefficients of Ti(1-x-y)XyAlxN (X = Zr, Hf, Nb, V, Ta) solid solutions monotonously increase with the amount of alloying element X at all temperatures except for Zr and Hf, for which they instead decrease for y greater than or similar to 0.5.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2018. Vol. 30, no 13, article id 135901
Keywords [en]
thermal expansion; Ti-Al-N systems; quaternary alloys
National Category
Energy Engineering
Identifiers
URN: urn:nbn:se:liu:diva-147079DOI: 10.1088/1361-648X/aab0b8ISI: 000426931800001PubMedID: 29460845OAI: oai:DiVA.org:liu-147079DiVA, id: diva2:1199726
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) program SRL Grant [10-0026, 621-2012-4401]; Vinnova [2016-05156]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Vinnova (M-ERA.NET project: Multi-scale computational-driven design of novel hard nanostructured Coatings-MC2); Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]; Erasmus Mundus Joint European Doctoral Programme DocMASE

Available from: 2018-04-22 Created: 2018-04-22 Last updated: 2018-04-22

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