Li2O at high pressures: structural properties, phase‐transition, and phonons
Li2O at high pressures: structural properties, phase‐transition, and phonons
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DOI：
10.1002/pssb.200461786
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发表时间：
2005-07
期刊：
影响因子：
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通讯作者：
K. Kunc;I. Loa;A. Grzechnik;K. Syassen
中科院分区：
文献类型：
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作者：
K. Kunc;I. Loa;A. Grzechnik;K. Syassen
角度色散同步X射线粉末衍射证实了Li2O的结构相变，由反萤石结构向反共隧道结构转变，并得到从头计算的支持。利用基于投影增广波方法的总能量计算，确定了两相的状态方程E(V)、P(V)和热焓H(P)。这些计算提供了T=0时和理想条件下的转变压力值，并提供了描述不同压力下Li2O反共隧道结构的所有9个结构参数的详细信息。我们还报告了拉曼频率，计算了两个相，并测量了在反萤石相，以提供一个工具，以监测方法和转变的进展。(2015Wiley-VCH Verlag GmbH&Co.KGaA，Weinheim)
A structural phase transition in Li2O, from the anti‐fluorite to the anti‐cotunnite structure, is evidenced by angle‐dispersive synchrotron X‐ray powder diffraction and supported by ab initio calculations. The equations of state E(V), P(V) and the enthalpies H(P) are determined, for both phases, using total‐energy calculations based on the Projector Augmented Waves method. The calculations supply the value of the transition pressure at T = 0 and in the ‘ideal conditions’ and provide detailed information on all 9 structural parameters describing the anti‐cotunnite structure of Li2O at various pressures. We also report Raman frequencies, calculated for both phases and measured in the anti‐fluorite phase, so as to provide a tool for monitoring the approach and the progress of the transformation. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)