Open Access
AIP Advances, volume 8, issue 1, pages 15008
Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure
S IIKUBO
1
,
K Shimoyama
1
,
S. KAWANO
1
,
M. Fujii
1
,
K Yamamoto
1
,
M. Matsushita
2
,
T Shinmei
3
,
Y. Higo
4
,
H. Ohtani
5
Publication type: Journal Article
Publication date: 2018-01-01
Journal:
AIP Advances
Quartile SCImago
Q2
Quartile WOS
Q4
Impact factor: 1.6
ISSN: 21583226, 21583226
General Physics and Astronomy
Abstract
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.
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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IIKUBO S. et al. Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure // AIP Advances. 2018. Vol. 8. No. 1. p. 15008.
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IIKUBO S., Shimoyama K., KAWANO S., Fujii M., Yamamoto K., Matsushita M., Shinmei T., Higo Y., Ohtani H. Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure // AIP Advances. 2018. Vol. 8. No. 1. p. 15008.
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TY - JOUR
DO - 10.1063/1.5011401
UR - https://doi.org/10.1063/1.5011401
TI - Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure
T2 - AIP Advances
AU - IIKUBO, S
AU - Shimoyama, K
AU - KAWANO, S.
AU - Fujii, M.
AU - Yamamoto, K
AU - Matsushita, M.
AU - Shinmei, T
AU - Higo, Y.
AU - Ohtani, H.
PY - 2018
DA - 2018/01/01 00:00:00
PB - American Institute of Physics (AIP)
SP - 15008
IS - 1
VL - 8
SN - 2158-3226
SN - 2158-3226
ER -
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@article{2018_IIKUBO,
author = {S IIKUBO and K Shimoyama and S. KAWANO and M. Fujii and K Yamamoto and M. Matsushita and T Shinmei and Y. Higo and H. Ohtani},
title = {Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure},
journal = {AIP Advances},
year = {2018},
volume = {8},
publisher = {American Institute of Physics (AIP)},
month = {jan},
url = {https://doi.org/10.1063/1.5011401},
number = {1},
pages = {15008},
doi = {10.1063/1.5011401}
}
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IIKUBO, S., et al. “Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure.” AIP Advances, vol. 8, no. 1, Jan. 2018, p. 15008. https://doi.org/10.1063/1.5011401.