Polyamorphism of ice at low temperatures from constant-pressure simulations.
Polyamorphism of ice at low temperatures from constant-pressure simulations.
复制标题
来自恒压模拟的低温下冰的多晶现象。
DOI：
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发表时间：
2004
影响因子：
8.6
通讯作者：
M. Parrinello
中科院分区：
文献类型：
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作者：
R. Martoňák;D. Donadio;M. Parrinello
我们报告了 0-22.5 kbar 压力范围内非晶冰的分子动力学模拟结果。通过在 T=80 K 下压缩 1h 冰制备的高密度非晶 (HDA) 冰在中间压力下退火至 T=170 K，以产生松弛态。我们证实了最近观察到的现象的存在，即非常高密度的无定形冰和 HDA 形式的连续体。我们认为，这两种现象的根源在于退火 HDA 相的网络拓扑随着体积减小而演变，导致低温下一系列密度的亚稳态。
We report results of molecular dynamics simulations of amorphous ice in the pressure range 0-22.5 kbar. The high-density amorphous (HDA) ice prepared by compression of Ih ice at T=80 K is annealed to T=170 K at intermediate pressures in order to generate relaxed states. We confirm the existence of recently observed phenomena, the very high-density amorphous ice, and a continuum of HDA forms. We suggest that both phenomena have their origin in the evolution of the network topology of the annealed HDA phase with decreasing volume, resulting at low temperatures in the metastability of a range of densities.