Molecular Dynamics Simulation of Structural Phase Transition of AlPO4 Induced by Pressure |
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| Authors: | Masuhiro Mikami Ikuo Fukuda |
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| Affiliation: | 1. Research Center for Computational Science , Fujitsu Limited , 9-3, 1-Chome, Mihama-ku, Chiba, Chiba, 261, Japan;2. National Institute of Materials and Chemical Research , Tsukuba, Ibaraki, 305, Japan;3. Research Center for Computational Science , Fujitsu Limited , 9-3, 1-Chome, Mihama-ku, Chiba, Chiba, 261, Japan |
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| Abstract: | Abstract The mechanism of pressure-induced phase transition of AlPO4 has been investigated by means of a molecular dynamics method of constant temperature and pressure. A new crystalline phase with space group C2, which has not yet been experimentally found, appears by an instantaneous compression of 60, 70 and 80 GPa at 300 K. At high temperature (2500 K) and pressure (58 GPa), another new phase of AlPo4 (y-phase), which is composed of PO6 and AlO6 octahedra, has been observed. |
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| Keywords: | Molecular dynamics method aluminophosphate high pressure structural phase transition pressure-induced amorphization |
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