Transition pathway of CO2 crystals under high pressures
Transition pathway of CO2 crystals under high pressures
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DOI：
10.1103/physrevb.78.134106
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发表时间：
2008-05-01
影响因子：
3.7
通讯作者：
Tanaka, Isao
中科院分区：
文献类型：
--
作者：
Togo, Atsushi;Oba, Fumiyasu;Tanaka, Isao
利用第一性原理晶格动力学计算，系统地研究了由分子到非分子CO2晶体的压力诱导转变。在几何上，可能的转变途径是由分子晶体在高压下的动力学不稳定性推导出来的。层状CO2晶体是由共享硬币的CO2四面体组成的二维网络，是通过过渡途径获得的高压相亚稳产物。层状晶体在几何形状和拉曼光谱上与第六相相似。
The pressure-induced transitions from molecular to nonmolecular CO2 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 CO2 crystals composed of a two-dimensional network of coiner-sharing CO4 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.