Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure
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 temper...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2018-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.5011401 |
| _version_ | 1819118573147127808 |
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| author | S. Iikubo K. Shimoyama S. Kawano M. Fujii K. Yamamoto M. Matsushita T. Shinmei Y. Higo H. Ohtani |
| author_facet | S. Iikubo K. Shimoyama S. Kawano M. Fujii K. Yamamoto M. Matsushita T. Shinmei Y. Higo H. Ohtani |
| author_sort | S. Iikubo |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T05:51:01Z |
| format | Article |
| id | doaj.art-c48a6d905b5946c6b97655ef84c94cf7 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-22T05:51:01Z |
| publishDate | 2018-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-c48a6d905b5946c6b97655ef84c94cf72022-12-21T18:36:52ZengAIP Publishing LLCAIP Advances2158-32262018-01-0181015008015008-910.1063/1.5011401035801ADVNovel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressureS. Iikubo0K. Shimoyama1S. Kawano2M. Fujii3K. Yamamoto4M. Matsushita5T. Shinmei6Y. Higo7H. Ohtani8Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, JapanGraduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, JapanGraduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, JapanGraduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, JapanGraduate School of Life Science and Systems Engineering, Kyushu Institute of Technology, Kitakyushu 808-0196, JapanDepartment of Mechanical Engineering, Ehime University, Matsuyama 790-0826, JapanGeodynamics Research Center, Ehime University, Matsuyama 790-0826, JapanJapan Synchrotron Radiation Research Institute, Hyogo 679-5198, JapanInstitute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, JapanBy 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.http://dx.doi.org/10.1063/1.5011401 |
| spellingShingle | S. Iikubo K. Shimoyama S. Kawano M. Fujii K. Yamamoto M. Matsushita T. Shinmei Y. Higo H. Ohtani Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure AIP Advances |
| title | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure |
| title_full | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure |
| title_fullStr | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure |
| title_full_unstemmed | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure |
| title_short | Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure |
| title_sort | novel stable structure of li3ps4 predicted by evolutionary algorithm under high pressure |
| url | http://dx.doi.org/10.1063/1.5011401 |
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