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Coexistence of plastic and partially diffusive phases in a helium-methane compound

National Science Review 2020年第10期7卷 1540-1547页

作者： Hao Gao Cong Liu Andreas Hermann Richard J.Needs Chris J.Pickard Hui-Tian Wang Dingyu Xing Jian Sun National Laboratory of Solid State Microstructures School of Physics and Collaborative Innovation Center of Advanced MicrostructuresNanjing University Centre for Science at Extreme Conditions and The School of Physics and Astronomy The University of Edinburgh Theory of Condensed Matter Group Cavendish Laboratory Department of Materials Science & Metallurgy University of Cambridge Advanced Institute for Materials Research Tohoku University

Helium and methane are major components of giant icy planets and are abundant in the universe. However,helium is the most inert element in the periodic table and methane is one of the most hydrophobic molecules, thus whether they can react with each other is of fundamental importance. Here, our crystal structure searches and first-principles calculations predict that a He;CH;compound is stable over a wide range of pressures from 55 to 155 GPa and a HeCH;compound becomes stable around 105 GPa. As nice examples of pure van der Waals crystals, the insertion of helium atoms changes the original packing of pure methane molecules and also largely hinders the polymerization of methane at higher pressures. After analyzing the diffusive properties during the melting of He;CH;at high pressure and high temperature, in addition to a plastic methane phase, we have discovered an unusual phase which exhibits coexistence of diffusive helium and plastic methane. In addition, the range of the diffusive behavior within the helium-methane phase diagram is found to be much narrower compared to that of previously predicted helium-water compounds. This may be due to the weaker van der Waals interactions between methane molecules compared to those in helium-water compounds, and that the helium-methane compound melts more easily.

关键词： crystal structure prediction ab initio molecular dynamics ab initio calculations high pressure and high temperature melting and phase transition collective motion

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