Ab-initio modeling and experimental investigation of properties of ultra-high temperature solid solutions TaxZr1-xC

被引：22

作者：

Vorotilo, S. ^{[1
]}

Sidnov, K. ^{[1
,2
]}

Mosyagin, I. Yu ^{[1
]}

Khvan, A., V ^{[1
]}

Levashov, E. A. ^{[1
]}

Patsera, E., I ^{[1
]}

Abrikosov, I. A. ^{[1
,3
]}

机构：

[1] Natl Univ Sci & Technol MISIS, Leninsky Pr 4,164, Moscow 119049, Russia

[2] Russian Acad Sci, Merzhanov Inst Struct Macrokinet & Mat Sci, Acad Osipyana Str 8, Moscow 142432, Russia

[3] Linkoping Univ, Dept Phys Chem & Biol, IFM, SE-58183 Linkoping, Sweden

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2019年 / 778卷

基金：

俄罗斯科学基金会;

关键词：

UHTC; Phase diagram; DFT; SHS; Annealing; TOTAL-ENERGY CALCULATIONS; ELASTIC PROPERTIES; TANTALUM CARBIDE; PHASE-STABILITY; MECHANICAL-PROPERTIES; CARBON VACANCIES; GROUP IVB; CERAMICS; TAC; ABLATION;

D O I：

10.1016/j.jallcom.2018.11.219

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：480 / 486

页数：7

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