High-enthalpy crystalline phases of cadmium telluride

TY - JOUR

T1 - High-enthalpy crystalline phases of cadmium telluride

AU - Adeniyi, Adebayo O.

AU - Kunz, Martin

AU - Stavrou, Elissaios

AU - Yao, Yansun

N1 - Publisher Copyright: © 2020 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

PY - 2020/7

Y1 - 2020/7

N2 - Cadmium telluride (CdTe) has been studied using synchrotron powder X-ray diffraction in a diamond anvil cell up to 63 GPa at room temperature combined with density functional calculations. The experiment reveals two pressure-induced structural phase transitions with the following sequence: Rocksalt → Cmcm (12 GPa) → post-Cmcm (42 GPa). The crystal structure of the long-sought post-Cmcm phase is characterized. It has a monoclinic unit cell and the P21/m space group. Calculation confirms this phase transition sequence and further predicts a P21/m to P4/nmm transition near 68 GPa. Interestingly, the enthalpy of CdTe is found to be higher than the enthalpy sum of its constituents Cd and Te at pressures higher than 34 GPa. This suggests that CdTe becomes a high-enthalpy compound at high pressure. Extraordinary dynamic stability revealed in the phonon dispersion relations prevents the decomposition of CdTe at high pressure.

AB - Cadmium telluride (CdTe) has been studied using synchrotron powder X-ray diffraction in a diamond anvil cell up to 63 GPa at room temperature combined with density functional calculations. The experiment reveals two pressure-induced structural phase transitions with the following sequence: Rocksalt → Cmcm (12 GPa) → post-Cmcm (42 GPa). The crystal structure of the long-sought post-Cmcm phase is characterized. It has a monoclinic unit cell and the P21/m space group. Calculation confirms this phase transition sequence and further predicts a P21/m to P4/nmm transition near 68 GPa. Interestingly, the enthalpy of CdTe is found to be higher than the enthalpy sum of its constituents Cd and Te at pressures higher than 34 GPa. This suggests that CdTe becomes a high-enthalpy compound at high pressure. Extraordinary dynamic stability revealed in the phonon dispersion relations prevents the decomposition of CdTe at high pressure.

UR - http://www.scopus.com/inward/record.url?scp=85098373076&partnerID=8YFLogxK

U2 - 10.1103/PhysRevResearch.2.033072

DO - 10.1103/PhysRevResearch.2.033072

M3 - 文章

AN - SCOPUS:85098373076

SN - 2643-1564

VL - 2

JO - Physical Review Research

JF - Physical Review Research

IS - 3

M1 - 033072

ER -