Reversible structural transition in nanoconfined ice
Reversible structural transition in nanoconfined ice
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DOI：
10.1103/physrevb.95.064105
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发表时间：
2017-02
影响因子：
3.7
通讯作者：
V. Satarifard;M. Mousaei;F. Hadadi;J. Dix;M. S. Fernandez;P. Carbone;J. Beheshtian;F. Peeters;M. Neek‐Amal
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文献类型：
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作者：
V. Satarifard;M. Mousaei;F. Hadadi;J. Dix;M. S. Fernandez;P. Carbone;J. Beheshtian;F. Peeters;M. Neek‐Amal
Algara-Siller等人关于两层石墨烯之间的方形冰的报告[Nature (London) 519,443(2015)]引起了人们对该系统的极大兴趣。通过对纳米水施加高侧压力，我们发现当两层石墨烯被$\ mathm {H}=6,7$ \AA{}分开时，单层冰转变为双层冰。如果从双层冰开始，施加0.7 GPa左右的侧压力（$\ mathm {H}=8,9$ \AA{}），可以形成三层晶格常数较小的致密相冰。在这两个跃迁中的晶格常数（2.5—2.6 \AA{}）被发现比已知的冰和水的典型相（即2.8 \AA{}）要小。我们用从头算验证了这些结果，并发现从头算得到的O-O距离与经典分子动力学模拟的结果吻合得很好。上述转换的可逆性通过对系统进行解压缩来确认。
The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by $\mathrm{H}=6,7$ \AA{}. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with $\mathrm{H}=8,9$ \AA{}. The lattice constant (2.5--2.6 \AA{}) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 \AA{}. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.