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] Three diphosphates, α-Li2Na2P2O7, Li8Pb3Ba(P2O7)4 and Li7Rb(P2O7)2: influences of co-substitution on the crystal structure
Wen, Ming
Hu, Cong
Wu, Hongping
Yang, Zhihua
Wu, Xiaohong
Pan, Shilie
DALTON TRANSACTIONS, 2020, 49 (20) : 6744 - 6750
[12] Tunable band gap Cu2ZnSnS4xSe4(1-x) nanocrystals: experimental and first-principles calculations
Wei, Hao
Ye, Zichao
Li, Meng
Su, Yanjie
Yang, Zhi
Zhang, Yafei
CRYSTENGCOMM, 2011, 13 (07): : 2222 - 2226
[13] First-principles calculations of structural and elastic properties of MgxTi(1-x) alloys
Du Xiaoming
OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS, 2014, 8 (5-6): : 593 - 597
[14] THE STRUCTURE OF (5X)P2O5.(1-X)K2O.4(1-X)SIO2 GLASSES
LOCKYER, MWG
HOLLAND, D
DUPREE, R
PHYSICS AND CHEMISTRY OF GLASSES, 1995, 36 (01): : 22 - 30
[15] Ferromagnetic Cd(1-x)CuxCr2S4 thin films: Synthesis, characterization, and first-principles calculations
Abbasi, Jabeen
Regmi, Sudhir
Gupta, Arunava
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2022, 562
[16] Crystal structure of Nax(MoO)5(P2O7)4 studied by synchrotron X-ray diffraction
Filinchuk, Y.
Lisnyak, V.V.
Stratiichuk, D.A.
Stus, N.V.
Journal of Alloys and Compounds, 2008, 463 (1-2): : 124 - 128
[17] Crystal structure of Nax(MoO)5(P2O7)4 studied by synchrotron X-ray diffraction
Filinchuk, Y.
Lisnyak, V. V.
Stratiichuk, D. A.
Stus, N. V.
JOURNAL OF ALLOYS AND COMPOUNDS, 2008, 463 (1-2) : 124 - 128
[18] Properties of Cmc21-X2As2O (X = Si, Ge, and Sn) by First-Principles Calculations
Yang, Ruike
Ma, Yucan
Wei, Qun
Zhang, Dongyun
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2018, 73 (11): : 1025 - 1035
[19] Prediction of hexagonal Ta2O5 structure by first-principles calculations
Fukumoto, A
Miwa, K
PHYSICAL REVIEW B, 1997, 55 (17): : 11155 - 11160
[20] Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations
刘娜娜
宋仁伯
杜大伟
Chinese Physics B, 2009, (05) : 1979 - 1984

← 1 2 3 4 5 →