高压下冰的基态结构
Ground-State Structures of Ice at High-Pressures
摘要：
采用基于密度泛函理论的\textit{Ab initio}随机结构搜索方法研究了高压下冰的基态结构。包括晶格零点能的估计，冰被发现采用三种新的晶相。基本的氧原子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。当冰转变为具有对称性的结构时，冰X和$Pbcm$的对称氢键最初会丢失，即$Pmc2_1$（800 - 950 GPa）和$P2_1$（1.17 TPa），但它们最终在5.62 TPa下在分层结构$C2/m$中重新获得。$P2_1 \rightarrow C2/m$转变也标志着冰中绝缘体到金属的转变，这种转变发生在比最近预测的高得多的压力下。
英文摘要：
\textit{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 found to adopt three novel crystal phases. The underlying sub-lattice 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 $P2_1$ (1.17 TPa), but they are eventually regained at 5.62 TPa in a layered structure $C2/m$. The $P2_1 \rightarrow C2/m$ transformation also marks the insulator-to-metal transition in ice, which occurs at a significantly higher pressure than recently predicted.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
