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Judging the phase transition pressure of the unknown parent phase if the resulting state is known

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Abstract

In high-pressure phase transition experiments, the crystal structure of the intermediate phase in some phase transitions is difficult to successfully measure due to the limitations of the experimental conditions. The absence of crystal structure data for the intermediate phase also makes it difficult to calculate the pressure point from the intermediate phase to the new phase by the traditional thermodynamic criterion in theoretical simulations. The Conch Criterion is employed by us to successfully verify the phase transition points by observing the reverse shifts of the DOS (electron density of states) curves for the new phase of Cu2S, PbS, PbSe and PbTe, which breaks through the constraints of the traditional criterion and realizes tracing the source of the phase transition in theoretical calculations.

Graphical abstract: Judging the phase transition pressure of the unknown parent phase if the resulting state is known

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Publication details

The article was received on 04 Nov 2019, accepted on 03 Dec 2019 and first published on 03 Dec 2019


Article type: Paper
DOI: 10.1039/C9CP05985G
Phys. Chem. Chem. Phys., 2020, Advance Article

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    Judging the phase transition pressure of the unknown parent phase if the resulting state is known

    S. Zhu, H. Qin, W. Zeng, D. Fan, B. Tang, F. Liu and Q. Liu, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05985G

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