Novel stable structure of Li3PS4 predicted by evolutionary algorithm under high-pressure

被引：15

作者：

Iikubo, S. ^{[1
]}

Shimoyama, K. ^{[1
]}

Kawano, S. ^{[1
]}

Fujii, M. ^{[1
]}

Yamamoto, K. ^{[1
]}

Matsushita, M. ^{[2
]}

Shinmei, T. ^{[3
]}

Higo, Y. ^{[4
]}

Ohtani, H. ^{[5
]}

机构：

[1] Kyushu Inst Technol, Grad Sch Life Sci & Syst Engn, Kitakyushu, Fukuoka 8080196, Japan

[2] Ehime Univ, Dept Mech Engn, Matsuyama, Ehime 7900826, Japan

[3] Ehime Univ, Geodynam Res Ctr, Matsuyama, Ehime 7900826, Japan

[4] Japan Synchrotron Radiat Res Inst, Sayo, Hyogo 6795198, Japan

[5] Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan

来源：

AIP ADVANCES | 2018年 / 8卷 / 01期

关键词：

CRYSTAL-STRUCTURE; LITHIUM; PRINCIPLES;

D O I：

10.1063/1.5011401

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

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. (c) 2018 Author(s).

引用

页数：9

共 22 条

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