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

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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… Click to show full 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 C11\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{11}$$\end{document} gradually decreases with the increase in temperature, while the values of C44\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{44}$$\end{document} and C12\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{12}$$\end{document} 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 C11\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{11}$$\end{document}, 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.

Keywords: hfc; usepackage; temperature dependent; documentclass 12pt; zrc hfc; 12pt minimal

Journal Title: Journal of Materials Science
Year Published: 2020

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