Transition pathway of CO_2 crystals under high pressures

Atsushi Togo; Fumiyasu Oba; Isao Tanaka

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Transition pathway of CO_2 crystals under high pressures

机译：高压下CO_2晶体的转变途径

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The pressure-induced transitions from molecular to nonmolecular CO_2 crystals are systematically investigated by using first-principles lattice dynamics calculations. Geometrically, likely transition pathways are derived from the dynamical instability of the molecular crystals under high pressures. Layered CO_2 crystals composed of a two-dimensional network of corner-sharing CO_4 tetrahedra are proposed as metastable products of high-pressure phases obtained through the transition pathways. The layered crystals are similar to phase VI in geometry and Raman spectrum.

机译：通过使用第一性原理晶格动力学计算，系统地研究了压力诱导的从分子到非分子的CO_2晶体的跃迁。从几何学上讲，可能的过渡途径源自高压下分子晶体的动态不稳定性。提出了由角共享CO_4四面体的二维网络组成的层状CO_2晶体，作为通过过渡途径获得的高压相的亚稳产物。层状晶体在几何形状和拉曼光谱上类似于VI相。

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《Physical review》 |2008年第18期|101-105|共5页
作者
Atsushi Togo; Fumiyasu Oba; Isao Tanaka;
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正文语种 eng
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structural modeling: serial-addition models; computer simulation;

机译：结构建模：串行添加模型;计算机模拟;

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Transition pathway of CO_2 crystals under high pressures

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