Structure determination of the intermediate phase of PbSe using experiments and calculations
Structure determination of the intermediate phase of PbSe using experiments and calculations
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通过实验和计算确定 PbSe 中间相的结构
DOI：
10.1063/1.4891991
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发表时间：
2014-08
影响因子：
3.2
通讯作者：
Jing Liu
中科院分区：
文献类型：
--
作者：
Gong Li;Chuanlong Lin;Xiaodong Li;Jing Liu
用同步加速器粉末和单晶X射线衍射法研究了PbSe在50 Gpa压力下在金刚石顶压室中的结构转变。在4.8 GPa时观察到从初始的NaCl型结构到中间相的相变，随后在19.5 GPa时观察到另一相变到CsCl型结构，这与以前的报道一致。此外，还用密度泛函理论计算了PbSe的NaCl型、PnMA、CMCM和CsCl型结构。根据实验和计算，中间相具有Pnma对称性，而不是先前提出的CMCM对称性。高压实验中Pnma相的一些衍射峰很宽，但通过不同的实验方法确定为单衍射峰，而不是多个衍射峰的重叠。比较了PbSe的PMMA和CMCM结构。发现这两种结构非常相似，很难区分其中一种功率衍射图。
The pressure-induced structure transitions of PbSe were investigated at pressures up to 50 GPa in diamond anvil cells using synchrotron powder and single-crystal X-ray diffraction methods. A phase transition from the initial NaCl-type structure to an intermediate phase was observed at 4.8 GPa, followed by another phase transition to a CsCl-type structure at 19.5 GPa, which is in agreement with previous reports. In addition, the NaCl-type, Pnma, Cmcm, and CsCl-type structures of PbSe were investigated using density functional theory calculations. Based on the experiments and calculations, the intermediate phase has Pnma symmetry rather than Cmcm symmetry, as has been previously suggested. Some of the diffraction peaks of the Pnma phase were broad in the high-pressure experiments, but were determined to be single diffraction peaks rather than the overlap of multiple peaks by different experimental methods. The Pnma and Cmcm structures of PbSe were compared. It was found that two structures were very similar, and it was difficult to distinguish one power diffraction pattern from the other.
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影响因子：
3.5
作者：
Fang Dawei;Wenge Zhou;Wei Shuyi;Liu Jing;Yanchuan Li;Jiang Sheng;Hongsen Xie
通讯作者：
Fang Dawei;Wenge Zhou;Wei Shuyi;Liu Jing;Yanchuan Li;Jiang Sheng;Hongsen Xie
影响因子：
--
作者：
J. Zemel;J. D. Jensen;R. Schoolar
通讯作者：
J. Zemel;J. D. Jensen;R. Schoolar
DOI：
10.1016/0168-583x(95)00277-4
发表时间：
1995-05
影响因子：
1.3
作者：
J. R. Maclean;P. Hatton;R. Piltz;J. Crain;R. Cernik
通讯作者：
J. R. Maclean;P. Hatton;R. Piltz;J. Crain;R. Cernik
PbTe 在高达 50GPa 的准静水压力下的相变
影响因子：
2
作者：
Li, Yanchun;Lin, Chuanlong;Liu, Jing
通讯作者：
Liu, Jing
影响因子：
3.7
作者：
Rousse, G;Klotz, S;Mezouar, M
通讯作者：
Mezouar, M