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

[31] Prediction of a model crystal structure for Ni2F5 by first-principles calculations
Lindic, Tilen
Sinha, Shreya
Mattsson, Stefan
Paulus, Beate
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2022, 77 (06): : 469 - 473
[32] New insights into the mechanical and thermal properties of UN 1-x C x from first-principles calculations
Di, Yaxin
He, Zongbei
Wang, Junjie
JOURNAL OF NUCLEAR MATERIALS, 2022, 571
[33] New monodiphosphate Li9Cr3(P2O7)3(PO4)2:: X-ray crystal structure and vibrational spectroscopy
Capitelli, Francesco
Dridi, Nezha
Arbib, El Hassan
Valentini, Veronica
Mattei, Giorgio
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2007, 222 (10): : 521 - 526
[34] Crystal growth and its properties of Li-2(1-x)K2xB4O7 single crystals
Jung, SY
Park, JH
Jung, HR
Jun, BE
Cha, JW
Kim, JN
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 1996, 29 : S688 - S690
[35] First-principles investigations of defect and phase stabilities in thermoelectric (GeTe)x(AgSbTe2)1-x
Shinya, Hikari
Masago, Akira
Fukushima, Tetsuya
Funashima, Hiroki
Katayama-Yoshida, Hiroshi
JAPANESE JOURNAL OF APPLIED PHYSICS, 2014, 53 (11)
[36] P-rich GaP(001) (2x1)/(2x2) surface: A hydrogen-adsorbate structure determined from first-principles calculations
Hahn, PH
Schmidt, WG
Bechstedt, F
Pulci, O
Del Sole, R
PHYSICAL REVIEW B, 2003, 68 (03)
[37] First-principles calculations of Mg1-xCuxSiP2 alloys with x=0.0, 0.25, 0.5, 0.75 and 1.0
Kocak, B.
Ciftci, Y. O.
JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 705 : 211 - 217
[38] Structure comparison and optical properties of Na7Mg4.5(P2O7)4: a sodium magnesium phosphate with isolated P2O7 units
Ma, Ruru
Yang, Yun
Pan, Shilie
Sun, Yanzhou
Yang, Zhihua
NEW JOURNAL OF CHEMISTRY, 2017, 41 (09) : 3399 - 3404
[39] Electronic and thermoelectric properties of Mg2GexSn1-x (x=0.25, 0.50, 0.75) solid solutions by first-principles calculations
Li, Kai-yue
Lu, Yong
Huang, Yan
Shao, Xiao-hong
CHINESE PHYSICS B, 2017, 26 (06)
[40] First-principles study of atomic and electronic structure of Bi/InP(001)-α2(2 x 4) and β2(2 x 4) surfaces
Hashassi, M.
Ramzi, A.
Kourchid, K.
Rebey, A.
Mbarki, M.
MATERIALS RESEARCH EXPRESS, 2019, 6 (10)

← 1 2 3 4 5 →