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Temperature-dependent mechanical properties of ZrC and HfC from first principles

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Abstract

In order to gain insight into the effect of elevated temperature on the mechanical performance of zirconium carbide (ZrC) and hafnium carbide (HfC), their temperature-dependent elastic constants have been systematically studied. For both ZrC and HfC, isoentropic \(C_{11}\) gradually decreases with the increase in temperature, while the values of \(C_{44}\) and \(C_{12}\) of both are nearly temperature-independent. Temperature effects on modulus of elasticity, Poisson’s ratio, elastic anisotropy, hardness, and fracture toughness are further explored and discussed. A good agreement is observed between the predicted isoentropic Young’s modulus E and the available experiments for ZrC. Using quasistatic approximation can underestimate the decline rate of \(C_{11}\), bulk modulus B, shear modulus G, and Young’s modulus E at high temperatures, especially above 298 K. This suggests the importance of the vibrational component of the free energy to calculate mechanical properties.

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Acknowledgements

J. M. M. acknowledges startup support from Washington State University and the Department of Physics and Astronomy thereat.

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  1. Department of Physics and Astronomy, Washington State University, Pullman, WA, 99164, USA

    Jin Zhang & Jeffrey M. McMahon

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  1. Jin Zhang
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Correspondence to Jeffrey M. McMahon.

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Zhang, J., McMahon, J.M. Temperature-dependent mechanical properties of ZrC and HfC from first principles. J Mater Sci 56, 4266–4279 (2021). https://doi.org/10.1007/s10853-020-05416-6

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