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Ab-initio modeling and experimental investigation of properties of ultra-high temperature solid solutions TaxZr1-xC
Natl Univ Sci and Technol MISIS, Russia.
Natl Univ Sci and Technol MISIS, Russia; Russian Acad Sci, Russia.
Natl Univ Sci and Technol MISIS, Russia.
Natl Univ Sci and Technol MISIS, Russia.
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2019 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 778, p. 480-486Article in journal (Refereed) Published
Abstract [en]

Due to their high melting temperature, high-temperature oxidation resistance and outstanding mechanical properties, TaxZr1-xC solid solutions are promising ultra-high temperature ceramics (UHTC). However, accelerated knowledge-based development of UHTCs solid solutions requires reliable data regarding the properties of the solution phases in the whole interval of concentrations. At present, there are contradictory reports regarding the existence of the miscibility gap in Ta-Zr-C system at temperatures below 900 degrees C. In this work, we carry out ab-initio calculations of the thermodynamic properties of TaxZr1-xC alloys and demonstrate that the solid solutions should not decompose into TaC and ZrC end member compounds. We synthesize single-phase samples of TaxZr1-xC with compositions x = 0.9, 0.8, 0.6, and 0.3 by self-propagating high-temperature synthesis (SHS) and anneal the samples for 40 h. We do not observe any sign of the decomposition of the solid solution during the annealing, corroborating the conclusions obtained by theoretical simulations. (C) 2018 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA , 2019. Vol. 778, p. 480-486
Keywords [en]
UHTC; Phase diagram; DFT; SHS; Annealing
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:liu:diva-154089DOI: 10.1016/j.jallcom.2018.11.219ISI: 000455179500053OAI: oai:DiVA.org:liu-154089DiVA, id: diva2:1283673
Note

Funding Agencies|Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]; Russian Science Foundation [17-79-10173]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009-00971]

Available from: 2019-01-29 Created: 2019-01-29 Last updated: 2019-03-15

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The full text will be freely available from 2020-11-19 15:39
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