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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