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

18 Feb 2020 Zhang Jin McMahon Jeffrey M.

In order to gain insight into the effect of elevated temperature on mechanical performance of ZrC and HfC, the temperature-dependent elastic constants of these two carbides have been systematically studied using two different methods (first-principles qusi-harmonic approximation and first-principles qusi-static approximation). Isoentropic C$_{11}$ gradually decrease and the isoentropic C$_{12}$ slightly increases for ZrC and HfC under temperature... (read more)

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