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

[41] Proposed Orbital Ordering in MnV2O4 from First-Principles Calculations
Sarkar, S.
Maitra, T.
Valenti, Roser
Saha-Dasgupta, T.
PHYSICAL REVIEW LETTERS, 2009, 102 (21)
[42] Electronic structure and sodium-ion diffusion in glaserite-type A3-xNa1+x(MoO4)2 (A = Cs, K) studied with first-principles calculations
Serdtsev, A., V
Suetin, D., V
Solodovnikov, S. F.
Gulyaeva, O. A.
Medvedeva, N., I
SOLID STATE IONICS, 2020, 357
[43] Local structure of stoichiometric and oxygen-deficient A2Ti6O13 (A = Li, Na, and K) studied by X-ray absorption spectroscopy and first-principles calculations
Kanchanawarin, Jarin
Limphirat, Wanwisa
Promchana, Pratya
Sooknoi, Tawan
Maluangnont, Tosapol
Simalaotao, Kodchakorn
Boonchun, Adisak
Reunchan, Pakpoom
Limpijumnong, Sukit
T-Thienprasert, Jiraroj
JOURNAL OF APPLIED PHYSICS, 2018, 124 (15)
[44] Chemical trends of structural, mechanical, electronic and optical properties of Bi2O2X (X = S, Se, Te): A first-principles study
Hu, Ce-Wen
Yang, Yi
Hou, Chunju
Liang, Tong-Xiang
MATERIALS TODAY COMMUNICATIONS, 2020, 25
[45] COMPARISON OF THE CRYSTAL-STRUCTURES OF CO2(X2O7).2H2O, X = P AND AS
EFFENBERGER, H
PERTLIK, F
MONATSHEFTE FUR CHEMIE, 1993, 124 (04): : 381 - 389
[46] Electrical Properties and Chemical Resistance of the Composites (1-x)Gd2Zr2O7•xMgO in Li-Containing Chloride Melts
Anokhina, Irina
Animitsa, Irina
Erzhenkov, Maxim
Voronin, Vladimir
Kadyrova, Nadezhda
Zaikov, Yuri
PROCESSES, 2023, 11 (04)
[47] Thermoelectric Properties Prediction of n-Type Mg2Si1-x Sn x Compounds by First Principles Calculation
Li, Xin
Li, Shuangming
Feng, Songke
Zhong, Hong
JOURNAL OF ELECTRONIC MATERIALS, 2018, 47 (02) : 1022 - 1029
[48] Structural, electrochemical, electronic, and magnetic properties of monoclinic LixV2(PO4)3 for x = 3, 2, 1 using first-principles calculations
Chouaib Ahmani Ferdi
Mohammed Belaiche
Elabadila Iffer
Journal of Solid State Electrochemistry, 2021, 25 : 301 - 313
[49] Structural, electrochemical, electronic, and magnetic properties of monoclinic LixV2 (PO4)3 for x=3, 2, 1 using first-principles calculations
Ferdi, Chouaib Ahmani
Belaiche, Mohammed
Iffer, Elabadila
JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 2021, 25 (01) : 301 - 313
[50] Origin of Poor Cyclability in Li2NInSiO4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure
Lee, Hosik
Park, Soon-Dong
Moon, Janghyuk
Lee, Hoonkyung
Cho, Kyeongjae
Cho, Maenghyo
Kim, Sung Youb
CHEMISTRY OF MATERIALS, 2014, 26 (13) : 3896 - 3899

← 1 2 3 4 5 →