Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model.
Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model.
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从简单模型的复杂相行为洞察液体多晶型。
DOI：
10.1103/physrevlett.127.015701
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发表时间：
2021
影响因子：
8.6
通讯作者：
Bartók AP
中科院分区：
文献类型：
--
作者：
Bartók AP
我们系统地探索了Jagla [Phys]提出的硬核双尺度斜坡模型的相行为。使用嵌套采样和自由能方法相结合的方法。[Rev. E 63, 061501 (2001)]采样显示，Jagla电位的相图比先前预期的要丰富得多，并且我们确定了一个新的晶体结构家族，在相图中有很大的区域是稳定的。我们发现，新的熔融线位于比低液相和高密度液相之间的边界高得多的温度上，后者先前被认为位于热力学稳定区域。新发现的结晶相显示出出乎意料的复杂结构特征，其中一些与高压冰相共享。
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla [Phys. Rev. E 63, 061501 (2001)PRESCM1539-375510.1103/PhysRevE.63.061501] using a combination of the nested sampling and free energy methods. The sampling revealed that the phase diagram of the Jagla potential is significantly richer than previously anticipated, and we identified a family of new crystalline structures, which is stable over vast regions in the phase diagram. We showed that the new melting line is located at considerably higher temperature than the boundary between the low- and high-density liquid phases, which was previously suggested to lie in a thermodynamically stable region. The newly identified crystalline phases show unexpectedly complex structural features, some of which are shared with the high-pressure ice VI phase.