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

Abstract

In high-pressure phase transition experiments, the crystal structure of the intermediate phase in some phase transitions is difficult to be successfully measured due to the limitations of 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 traditional thermodynamic criterion in theoretical simulation. Conch Criterion is employed by us to successfully verify the phase transition points by observing the reverse shifts of the DOS (electron density of state) curves for the new phase of Cu2S, PbS, PbSe and PbTe, which breaks through the constraints of the traditional criterion and realizes the tracing source of phase transition in theoretical calculations.

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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., 2019, Accepted Manuscript

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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., 2019, Accepted Manuscript , DOI: 10.1039/C9CP05985G

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