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• W2279369943 abstract "Thermodynamic properties of ZrC are calculated up to the melting point (${T}^{mathrm{melt}}ensuremath{approx}3700phantom{rule{0.28em}{0ex}}text{K}$), using density functional theory (DFT) to obtain the fully anharmonic vibrational contribution, and including electronic excitations. A significant improvement is found in comparison to results calculated within the quasiharmonic approximation. The calculated thermal expansion is in better agreement with experiment and the heat capacity reproduces rather closely a CALPHAD estimate. The calculations are presented as an application of a development of the upsampled thermodynamic integration using Langevin dynamics (UP-TILD) approach. This development, referred to here as two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD), is the inclusion of tailored interatomic potentials to characterize an intermediate reference state of anharmonic vibrations on a two-stage path of thermodynamic integration between the original DFT quasiharmonic free energy and the fully anharmonic DFT free energy. This approach greatly accelerates the convergence of the calculation, giving a factor of improvement in efficiency of $ensuremath{sim}50$ in the present case compared to the original UP-TILD approach, and it can be applied to a wide range of materials." @default.
• W2279369943 created "2016-06-24" @default.
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• W2279369943 date "2015-06-30" @default.
• W2279369943 modified "2023-10-03" @default.
• W2279369943 title "Improved method of calculating<i>ab initio</i>high-temperature thermodynamic properties with application to ZrC" @default.
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• W2279369943 doi "https://doi.org/10.1103/physrevb.91.214311" @default.
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