Figure3

Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters

Figure 3. Predicted energy-volume curves of PbTiO3 at 0 K for FEG, 90 DW, and 180 DW configurations, respectively. The filled circles are from DFT-based calculations using the LDA exchange-correlation functional, while the curves were fitted using the third-order Birch Murnaghan equation of states (EOS). The open circles represent the energy minimum from EOS fitting.

Microstructures
ISSN 2770-2995 (Online)

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