Solid structures of benzene at high pressures: molecular dynamics study |
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Authors: | YOSHITERU YONETANI KOHEI YOKOI |
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Institution: | 1. School of Fundamental Science and Technology , 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, 223-8522, Japan;2. Department of Applied Physics and Physico-Informatics, Faculty of Science and Technology , Keio University , 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, 223-8522, Japan |
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Abstract: | The structure of the experimentally-observed phase II of solid benzene at high pressures has been investigated through structural phase transitions in molecular dynamics simulations. Several structures are obtained by the pressure-induced phase transitions from the low-pressure phase I. Among them, the most possible structure is a high-pressure phase III with stacking faults, which is more stable than two structures previously proposed for the phase II by molecular packing analysis at high pressures. Furthermore, the experimental powder X-ray diffraction pattern for the phase II can be explained by the structure. |
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