Abstract Investigations of equation of state (EOS) of LiNi0·5Mn1·5O4 under high pressure have been performed using synchrotron radiation X-ray diffraction (XRD) in a diamond anvil cell (DAC) at ambient temperature, density functional theory (DFT) calculations and Raman spectroscopy. It is found that the cubic structure maintains to the maximum pressure of 27.3 GPa by XRD and 21.0 GPa by Raman scattering. The XRD data yields a bulk modulus K0 = 146.2(7.5) GPa with K0' = 14.6(1.7). In addition, the high-pressure compression behavior of LiNi0·5Mn1·5O4 has been studied by first principles calculations. And the derived bulk modulus of LiNi0·5Mn1·5O4 is 131(1) GPa.

中文翻译：

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LiNi0·5Mn1·5O4在高压下的状态方程

摘要 使用同步辐射 X 射线衍射 (XRD) 在金刚石砧座 (DAC) 中在环境温度和密度泛函理论 (DFT) 计算中对高压下 LiNi0·5Mn1·5O4 的状态方程 (EOS) 进行了研究和拉曼光谱。XRD发现立方结构保持最大压力为27.3 GPa，拉曼散射为21.0 GPa。XRD 数据得出体积模量 K0 = 146.2(7.5) GPa，K0' = 14.6(1.7)。此外，还通过第一性原理计算研究了LiNi0·5Mn1·5O4的高压压缩行为。推导出LiNi0·5Mn1·5O4的体积模量为131(1)GPa。