제1원리계산을 이용한 (Nb1-xTax)C, (Nb1-xHfx)C 초고온 세라믹 고용체의 구조 및 탄성특성

김명재; 김지우; 김지웅; 김경남; Myungjae Kim; Jiwoo Kim; Jiwoong Kim; Kyung-Nam Kim

Korean Journal of Materials Research, Vol.31, No.12, 682-689, December, 2021

DOI10.3740/MRSK.2021.31.12.682 Export Citation

제1원리계산을 이용한 (Nb1-xTax)C, (Nb1-xHfx)C 초고온 세라믹 고용체의 구조 및 탄성특성

Structure and Elastic Properties of (Nb1-xTax)C, (Nb1-xHfx)C, Ultra-High Temperature Solid Solution Ceramics using the First Principles Calculation

김명재, 김지우, 김지웅^†, 김경남 ^{1, †}

숭실대학교 유기신소재파이버공학과
¹강원대학교 신(기능)소재공학과

Myungjae Kim, Jiwoo Kim, Jiwoong Kim^†, and Kyung-Nam Kim^{1, †}

Department of Organic Materials and Fiber Engineering, Soongsil University, Seoul 06978, Republic of Korea
¹Department of Advanced Materials Engineering, Kangwon National University, Samcheok, Gangwon 25913, Republic of Korea

E-mail:,

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb1-xTax)C and (Nb1-xHfx)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb1-xTax)C and (Nb1-xHfx)C increases with the increase of Hf and Ta content, and (Nb1-xHfx)C is more stable than (Nb1-xTax)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb1-xTax)C and (Nb1-xHfx)C carbides are mechanically stable and brittle. Bulk modulus of (Nb1-xTax)C increases with increasing Ta content. In contrast, bulk modulus of (Nb1-xHfx)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb0.25Ta0.75)C and (Nb0.75Hf0.25)C. In particular, (Nb0.75Hf0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb1-xHfx)C solid solutions are superior to those of (Nb1-xTax)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb1-xTax)C and (Nb1-xHfx)C Solid solution is crucial for optimizing the material properties.

Keywords:(Nb1-xTax)C;(Nb1-xHfx)C;ultra-high temperature ceramics;elastic modulus;ab initio

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[3] Wang CR, Yang JM, Hoffman W, Mater. Chem. Phys., 74(3), 272 (2002)

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[28] Reuss A, Angew Z, Math. Mech., 9, 49 (1929)

[29] Hill R, Proc. Phys. Soc., 65, 349 (1952)

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