Textile Science and Engineering (한국섬유공학회지)

The Korean Fiber Society (한국섬유공학회)
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Mechanical Properties and Ideal Tensile Strengths of Groups IV and V Transition Metal Carbides Using First-principles Calculations

제1원리 계산을 이용한 IV, V족 전이금속 탄화물의 기계적 특성 및 이론강도 연구

  • Kim, Myungjae (Department of Organic Materials and Fiber Engineering, Soongsil University) ;
  • Kim, Jiwoo (Department of Organic Materials and Fiber Engineering, Soongsil University) ;
  • Kim, Jiwoong (Department of Organic Materials and Fiber Engineering, Soongsil University)
  • 김명재 (숭실대학교 유기신소재파이버공학과) ;
  • 김지우 (숭실대학교 유기신소재파이버공학과) ;
  • 김지웅 (숭실대학교 유기신소재파이버공학과)
  • Received : 2021.07.27
  • Accepted : 2021.08.16
  • Published : 2021.08.31
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Abstract

We investigated the elastic and mechanical properties of Groups IV and V transition metal carbides (TiC, VC, ZrC, NbC, HfC, and TaC) via first-principles calculations. We performed precise convergence tests to obtain reliable results. The results for the equilibrium structure of the carbide were in good agreement with previous results, indicating the reliability of the results. The Group IV carbides (TiC, ZrC, and HfC) exhibited a higher covalent bonding nature than the Group V carbides (VC, NbC, and TaC); thus, they had a higher brittleness than Group V carbides. Although the covalent bonding nature of the Group V carbides was low, they exhibited higher elasticity and hardness than Group IV carbides, except for HfC. In addition, the ideal strength of the carbides was investigated using highly deformed models. TaC and ZrC had the highest and lowest ultimate tensile strengths, respectively.

Keywords

Acknowledgement

이 연구는 2020년도 정부(과학기술정보통신부)의 재원으로 한국연구재단의 지원(No. NRF-2020R1F1A1071104)과 2020년도 정부(산업통산자원부)의 재원으로 한국산업기술진흥원의 지원을 받아 수행된 연구임(P0012770, 2020년 산업혁신인재성장지원사업).

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