Phase transformation in Sm2O3 at high pressure:: In situ synchrotron X-ray diffraction study and ab initio DFT calculation

被引：67

作者：

Guo, Qixun ^{[1
]}

Zhao, Yusheng ^{[1
]}

Jiang, Chao ^{[2
]}

Mao, Wendy L. ^{[3
,4
]}

Wang, Zhongwu ^{[5
]}

机构：

[1] Los Alamos Natl Lab, Los Alamos Neutron Scattering Ctr, Los Alamos, NM 87545 USA

[2] Los Alamos Natl Lab, MST, Los Alamos, NM 87545 USA

[3] Stanford Univ, GES, Stanford, CA 94305 USA

[4] Stanford Univ, SLAC, Stanford, CA 94305 USA

[5] Cornell Univ, Wilson Lab, CHESS, Ithaca, NY 14853 USA

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 145卷 / 5-6期

关键词：

crystal structure and symmetry; phase transitions; equation of state; high pressure;

D O I：

10.1016/j.ssc.2007.11.019

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Sm2O3 was compressed at room temperature up to 44.0 GPa and then decompressed back to ambient pressure. In situ X-ray diffraction was used to monitor the structural changes in the sample. A cubic to hexagonal phase transformation was observed in Sm2O3 for the first time. After decompression back to ambient pressure, the hexagonal phase was not quenchable and transformed to a monoclinic phase. Ab initio Density-Functional-Theory (DFT) calculations were performed to obtain theoretical data for comparison with the experimental results and elucidation of the transformation mechanism. A possible phase transformation mechanism that is consistent with the experimental results and theoretical calculations is proposed. (C) 2007 Elsevier Ltd. All rights reserved.

引用

页码：250 / 254

页数：5

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