Crystal structure prediction of Li4x Mg2(1-x)P2O7 by first-principles calculations

被引：0

作者：

Sato, Takumi ^{[1
]}

Otani, Takuma ^{[1
]}

Nakamori, Shogo ^{[2
]}

Utsuno, Futoshi ^{[3
]}

Honma, Tsuyoshi ^{[2
]}

Yamashita, Tomoki ^{[1
]}

机构：

[1] Nagaoka Univ Technol, Dept Elect Elect & Informat Engn, Nagaoka, Niigata 9402188, Japan

[2] Nagaoka Univ Technol, Dept Mat Sci & Bioengn, Nagaoka, Niigata 9402188, Japan

[3] Idemitsu Kosan Co Ltd, Adv Mat Co, Lithium Battery Mat Dept, Sodegaura, Chiba 2990293, Japan

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2024年 / 63卷 / 07期

关键词：

crystal structure prediction; first-principles calculation; CrySPY; solid electrolyte; Li-ion battery; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ION CONDUCTORS; LITHIUM; CONDUCTIVITY; PYROPHOSPHATE;

D O I：

10.35848/1347-4065/ad531d

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We conduct first-principles calculations to investigate the phase stability of the pseudo-binary Li4xMg2(1-x)P2O7 system, a promising solid electrolyte material. Our approach involves exploring stable structures through crystal structure prediction simulations and the generation of structures by cation substitution. We then discuss the phase stability of four P2O7 frameworks. For the composition of Li2MgP2O7, we find that the structure with the same P2O7 framework as Li2.2Zn0.8P2O7 appears as a metastable phase. Our results agree well with the experimental results and provide insights into the material design within the Li-Mg-P-O quaternary system for next-generation battery technology.

引用

页数：6

共 50 条

[11] Fe3+/Fe2+ Redox Couple Approaching 4 V in Li2-x(Fe1-yMny)P2O7 Pyrophosphate Cathodes
Furuta, Naoya
Nishimura, Shin-ichi
Barpanda, Prabeer
Yamada, Atsuo
CHEMISTRY OF MATERIALS, 2012, 24 (06) : 1055 - 1061
[12] Optical and transport properties of xCuO•(1-x)Li2B4O7 glasses
Annamalai, Sezhian
Bhatta, Rudra P.
McKeown, David A.
Pegg, Ian L.
Dutta, Biprodas
PHYSICS AND CHEMISTRY OF GLASSES-EUROPEAN JOURNAL OF GLASS SCIENCE AND TECHNOLOGY PART B, 2011, 52 (01): : 16 - 24
[13] Transmission electron microscopy and first-principles calculations of hydrogen ordering in β-YH2+x
Bendersky, L. A.
Burton, B.
Wang, K.
PHYSICAL REVIEW B, 2010, 82 (14):
[14] First-principles study of electronic structure and elasticity of UAlx (x=1,2,3) system
Kang, Shu-ying
Gao, Tao
Tian, Xiao-feng
PHYSICA B-CONDENSED MATTER, 2012, 407 (04) : 748 - 755
[15] Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations
Zhang, Lihong
Wu, Shunqing
Shuai, Jianwei
Hou, Zhufeng
Zhu, Zizhong
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (36) : 20444 - 20452
[16] Structure behavior and equation of state (EOS) of Ni2P and (Fe1-x Nix)2P (allabogdanite) from First-principles calculations
Nisar, J.
Ahuja, R.
EARTH AND PLANETARY SCIENCE LETTERS, 2010, 295 (3-4) : 578 - 582
[17] First-Principles Molecular Dynamics Simulation and Conductivity Measurements of a Molten xLi2O-(1-x)B2O3 System
Ohkubo, Takahiro
Tsuchida, Eiji
Gobet, Mallory
Sarou-Kanian, Vincent
Bessada, Catherine
Iwadate, Yasuhiko
JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (18) : 5668 - 5674
[18] Intrinsic Defects in LiMn2O4: First-Principles Calculations
Li, Xu
Wang, Jianchuan
Zhang, Shiwei
Sun, Lixian
Zhang, Weibin
Dang, Feng
Seifert, Hans J.
Du, Yong
ACS OMEGA, 2021, 6 (33): : 21255 - 21264
[19] Temperature dependent elastic coefficients of Mg2X (X = Si, Ge, Sn, Pb) compounds from first-principles calculations
Ganeshan, S.
Shang, S. L.
Wang, Y.
Liu, Z. -K.
JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 498 (02) : 191 - 198
[20] Synthesis and Crystal Structure of a New Representative of the Family of Aqueous Diphosphates: (NH4)2[MG3(P2O7)2(H2O)2]
Evdokimov, A. I.
Antipin, A. M.
Gurbanova, O. A.
Volkov, A. S.
Dimitrova, O. V.
CRYSTALLOGRAPHY REPORTS, 2022, 67 (04) : 530 - 537

← 1 2 3 4 5 →