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首页> 外文期刊>Physical review >Ground-state structures of ice at high pressures from ab initio random structure searching
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Ground-state structures of ice at high pressures from ab initio random structure searching

机译：从头算随机结构搜索得出的高压冰基态结构

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Ab initio random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is predicted to adopt at least three crystal phases beyond Pbcm. The underlying sublattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and Pbcm are initially lost as ice transforms to structures with symmetries Pmc2_1 (800-950 GPa) and P2, (1.17 TPa), but they are eventually regained at 5.62 TPa in a layered structure C2/m. The P2_1→C2/m transformation also marks the insulator-to-metal transition in ice, which occurs at a significantly higher pressure than recently predicted.
机译：基于密度泛函理论的从头算随机结构搜索被用来确定高压下冰的基态结构。包括晶格零点能量的估计在内，预计冰将采用超过Pbcm的至少三个晶相。 O原子的基本亚晶格在它们之间保持相似，并且过渡可以通过氢键的重组来表征。冰X和Pbcm的对称氢键最初会丢失，因为冰转变为具有对称Pmc2_1（800-950 GPa）和P2（1.17 TPa）的结构，但最终在5.62 TPa的层状结构C2 / m中重新获得。 P2_1→C2 / m的转变还标志着冰中绝缘体到金属的转变，该转变发生在比最近预测的压力高得多的压力下。

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