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20232026
most citedZentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters

15 citations · 23 across the 7 of their papers we have counts for

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Showing 2024 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2024★ 7 cited

Predicting phase transitions in PbTiO using zentropy through quasiharmonic phonon calculations

Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu

According to x-ray diffraction (XRD) measurements, PbTiO undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However…