sc16的结构在17.5获得的GaP GPa和1400 K

IF 1.2 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

High Pressure Research Pub Date : 2022-07-03 DOI:10.1080/08957959.2022.2113874

B. Lavina, E. Zanardi, A. Mujica, H. Cynn, Y. Meng, J.S. Smith, M. Kong, Y. Lee

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引用次数: 0

摘要

利用激光加热的金刚石砧细胞，将磷化镓粉末样品压缩到17.5 GPa，加热到1400 K。用同步加速器x射线衍射在室温下对所得材料进行了表征。实验结果与第一性原理计算结果进行了比较。观察到的多晶体呈现出最初报道的GaAs在高压下的简单立方结构(sc16)。微衍射图显示合成相的晶粒大小变化，最大的晶粒位于受热点的中间。对选定的晶粒进行了结构细化。根据第一性原理计算预测的结构与实验结果非常吻合。两个Ga-P键在sc16-GaP中显示出相似的长度;然而，键角不同，导致扭曲的四面体配位几何。

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The structure of sc16 GaP obtained at 17.5 GPa and 1400 K

ABSTRACT Using a laser-heated diamond anvil cell, a powdered sample of gallium phosphide was compressed to 17.5 GPa and heated up to 1400 K. The material obtained was characterized at room temperature using synchrotron x-ray diffraction. Experimental results were compared with first-principles calculations. The polymorph observed assumes the simple cubic structure (sc16) initially reported for GaAs at high pressures. Microdiffraction mapping showed variable grain sizes of the synthesized phase, with the largest grains located in the middle of the heated spot. Structural refinements were performed on selected grains. The structure predicted based on first-principles calculations is in close agreement with the experiments. The two Ga–P bonds show similar lengths in sc16-GaP; however, the bond angles differ, resulting in a distorted tetrahedral coordination geometry.

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来源期刊

High Pressure Research 物理-物理：综合

CiteScore

3.80

自引率

5.00%

发文量

审稿时长

2 months

期刊介绍： High Pressure Research is the leading journal for research in high pressure science and technology. The journal publishes original full-length papers and short research reports of new developments, as well as timely review articles. It provides an important forum for the presentation of experimental and theoretical advances in high pressure science in subjects such as: condensed matter physics and chemistry geophysics and planetary physics synthesis of new materials chemical kinetics under high pressure industrial applications shockwaves in condensed matter instrumentation and techniques the application of pressure to food / biomaterials Theoretical papers of exceptionally high quality are also accepted.

sc16的结构 在17.5获得的GaP GPa和1400 K

摘要

sc16的结构在17.5获得的GaP GPa和1400 K