New high-pressure phase of ice
New high-pressure phase of ice
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DOI：
10.1103/physrevlett.76.2934
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发表时间：
1996-04-15
影响因子：
8.6
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Benoit, M;Bernasconi, M;Parrinello, M
基于从头算恒压分子动力学模拟，我们预测了冰在3Mbar和室温下从冰X到新相(ICE XI)的新相变。ICE XI保留了对称氢键，是一种高达或超过7 Mbar的宽间隙绝缘体。这个新相在4Mbar的温度下稳定到2000K，此时体系表现出很大的质子扩散。
Based on ab initio constant pressure molecular dynamics simulation, we predict a new phase transition in ice from ice X to a new phase (ice XI) at similar to 3 Mbar and room temperature. Ice XI preserves the symmetric hydrogen bond and is a wide gap insulator up to and beyond 7 Mbar. This new phase is stable up to 2000 K at 4 Mbar, where the system shows large protonic diffusion.