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arXiv · 1506.09189

Evaluation of crystal free energy with lattice dynamics

Tran Doan Huan
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Abstract

Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the quantity needed in various non-zero-temperature contexts. We illustrate this well-established approach by examining the temperature-dependent thermodynamic stability of several crystalline materials, including ZrO$_2$, HfO$_2$, KBH$_4$, and Zn(BH$_4$)$_2$.

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Tran Doan Huan. 2015-06-30. Evaluation of crystal free energy with lattice dynamics. https://arxiv.org/abs/1506.09189

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