Mechanical Properties and Ideal Tensile Strengths of Groups IV and V Transition Metal Carbides Using First-principles Calculations 


Vol. 58,  No. 4, pp. 199-206, Aug.  2021
10.12772/TSE.2021.58.199


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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.

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pISSN : 1225 - 1089
eISSN : 2288 - 6419

한국연구재단 우수등재학술지 유지 (2022년)