科研之友
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摘要
By combining theoretical predictions and in-situ X-ray diffraction under high pressure, we found a novel stable crystal structure of Li3PS4 under high pressures. At ambient pressure, Li3PS4 shows successive structural transitions from gamma-type to beta-type and from beta-type to alpha type with increasing temperature, as is well established. In this study, an evolutionary algorithm successfully predicted the gamma-type crystal structure at ambient pressure and further predicted a possible stable delta-type crystal structures under high pressure. The stability of the obtained structures is examined in terms of both static and dynamic stability by first-principles calculations. In situ X-ray diffraction using a synchrotron radiation revealed that the high-pressure phase is the predicted delta-Li3PS4 phase.
- 出版日期2018-1
