| Autor: |
S. Iikubo, K. Shimoyama, S. Kawano, M. Fujii, K. Yamamoto, M. Matsushita, T. Shinmei, Y. Higo, H. Ohtani |
| Jazyk: |
angličtina |
| Rok vydání: |
2018 |
| Předmět: |
|
| Zdroj: |
AIP Advances, Vol 8, Iss 1, Pp 015008-015008-9 (2018) |
| Druh dokumentu: |
article |
| ISSN: |
2158-3226 |
| DOI: |
10.1063/1.5011401 |
| Popis: |
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 γ-type to β-type and from β-type to α type with increasing temperature, as is well established. In this study, an evolutionary algorithm successfully predicted the γ-type crystal structure at ambient pressure and further predicted a possible stable δ-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 δ-Li3PS4 phase. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
|
