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High-pressure structural evolution of HP-Bi_2O_3

机译：HP-Bi_2O_3的高压结构演变

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摘要

In situ high-pressure x-ray and neutron powder diffraction experiments on the recently reported metastable high-pressure polymorph of Bi_2O_3 (HP-Hi_2O_3) at ambient temperature has revealed a first-order translationengleiche subgroup-supergroup phase transition at a pressure of ~2.1 GPa from P31 c toward space group P6_3mc (No. 186). Density functional theory calculations were performed to rationalize the experimental observation and to gain further insight into the mechanism of the phase transition. The transition is caused by a torsion of Bi-O polyhedra and the appearance of a mirror plane. It is accompanied by a contraction of the trigonal c axis and reorientation of localized Bi related electron lone pairs, which leads to a volume drop of ~3.3%. Both modifications were treated independently in terms of common equations of state evaluation. Bulk moduli were determined to be 32.8 GPa for HP-Bi_2O_3 and 60.3 GPa for the polymorph past phase transition. It was found that the observed phase transition represents a thermally triggered discontinuity in a continuous evolution of the crystal structure of HP-Bi_2O_3 with pressure, shifting the phase transition from ideally the second order to the observed first order.
机译：Bi_2O_3（HP-Hi_2O_3）在环境温度下对最近报道的亚稳态高压多晶型物的原位高压X射线和中子粉末衍射实验表明，其在〜2.1的压力下具有一阶平移能级亚群-超群相变。从P31 c到空间组P6_3mc（编号186）的GPa。进行密度泛函理论计算以合理化实验观察结果，并进一步了解相变机理。过渡是由Bi-O多面体的扭转和镜面的出现引起的。它伴随着三角c轴的收缩和局部Bi相关的电子孤对的重新定向，从而导致体积下降约3.3％。两种修改方式均根据状态评估的通用方程式进行了独立处理。对于HP-Bi_2O_3，本体模量确定为32.8 GPa，对于经过相变的多晶型物，本体模量确定为60.3 GPa。已经发现，观察到的相变代表HP-Bi_2O_3晶体结构随着压力的连续演化中的热触发的不连续性，使相变从理想的第二级转变为观察到的第一级。

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  • 来源
    《Physical review》 |2011年第21期|p.214102.1-214102.9|共9页
  • 作者

    T. Locherer; Dasari L. V. K. Prasad; R. Dinnebier; U. Wedig; M. Jansen; G. Garbarino; T. Hansen;

  • 作者单位

    Max Planck Institute for Solid State Research, Heisenbergstrasse I, D-70569 Stuttgart, Germany;

    Max Planck Institute for Solid State Research, Heisenbergstrasse I, D-70569 Stuttgart, Germany;

    Max Planck Institute for Solid State Research, Heisenbergstrasse I, D-70569 Stuttgart, Germany;

    Max Planck Institute for Solid State Research, Heisenbergstrasse I, D-70569 Stuttgart, Germany;

    Max Planck Institute for Solid State Research, Heisenbergstrasse I, D-70569 Stuttgart, Germany;

    European Synchrotron Radiation Facility (ESRF), BP 220, 6 Rue Jules Horowitz, F-38043 Grenoble Cedex 9, France;

    Institut Laue-Langevin (ILL), BP 156, 6 Rue Jules Horowitz, F-38042 Grenoble Cedex 9, France;

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  • 正文语种 eng
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  • 关键词

    crystallographic aspects of phase transformations; pressurerneffects;

    机译：相变的晶体学方面;压力效应;

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