正交晶系
结晶学
结构精修
物理
立方晶系
相(物质)
衍射
材料科学
凝聚态物理
晶体结构
化学
量子力学
作者
Yuki Nakamoto,M. Sakata,Katsuya Shimizu,Hiroshi Fujihisa,T. Matsuoka,Yasuo Ohishi,Takumi Kikegawa
标识
DOI:10.1103/physrevb.81.140106
摘要
Compressed calcium exhibits successive structural transitions: face-centered cubic $(\text{Ca-I})\ensuremath{\rightarrow}\text{body}\text{\ensuremath{-}}\text{centered}$ cubic $(\text{Ca-II})\ensuremath{\rightarrow}\text{simple}$ cubic $(\text{Ca-III})\ensuremath{\rightarrow}P{4}_{1}{2}_{1}2$ $(\text{Ca-IV})\ensuremath{\rightarrow}Cmca$ (Ca-V). We performed x-ray diffraction measurements of calcium at pressure up to 172 GPa at room temperature and noted a high-pressure phase ``Ca-VI'' above 158 GPa. The structure was determined to be an orthorhombic $Pnma$ by a Rietveld analysis and confirmed the structure with a density-functional theory calculation. The obtained structure matched to the ones predicted by Yao et al. [Phys. Rev. B 78, 054506 (2008)] well. An orthorhombic model for Ca-III is briefly reported.
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