Li+ ion conductivity and diffusion mechanism in α-Li3N and β-Li3N

被引：186

作者：

Li, Wen ^{[1
]}

Wu, Guotao ^{[2
]}

Araujo, C. Moyses ^{[3
]}

Scheicher, Ralph H. ^{[3
]}

Blomqvist, Andreas ^{[3
]}

Ahuja, Rajeev ^{[3
]}

Xiong, Zhitao ^{[2
]}

Feng, Yuanping ^{[1
]}

Chen, Ping ^{[2
]}

机构：

[1] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

[2] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

[3] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, SE-75120 Uppsala, Sweden

来源：

ENERGY & ENVIRONMENTAL SCIENCE | 2010年 / 3卷 / 10期

关键词：

MOLECULAR-DYNAMICS SIMULATION; LITHIUM NITRIDE; SOLID ELECTROLYTES; SINGLE-CRYSTALS; LICL-KCL-LI3N SYSTEMS; LI3N; NMR; BATTERIES; PRESSURE; ENERGY;

D O I：

10.1039/c0ee00052c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

beta-Li3N of hexagonal D-6h(4) (P6(3)/mmc) structure was synthesized by high-energy ball milling commercial Li3N (composed of both alpha and beta phases). Ionic conductivities of alpha-Li3N and beta-Li3N were tested by direct current (D. C.) and alternating current (A. C.) impedance methods. beta-Li3N exhibited the same order of magnitude of Li+ ion conductivity (2.085 x 10(-4) S cm(-1)) as that of alpha-Li3N (5.767 x 10(-4) S cm(-1)) at room temperature. First-principles calculations were employed to simulate the diffusion mechanism of Li+ ion in alpha-Li3N and beta-Li3N. Our results indicate that the diffusion of Li+ ion in beta-Li3N likely occurs between pure Li-beta(1) planes, which is different from that in alpha-Li3N, where the diffusion of Li+ ion occurs within Li2N plane. The Li+ ion migration energy barriers (E-m) for alpha-Li3N and beta-Li3N are 0.007 eV and 0.038 eV, respectively.

引用

页码：1524 / 1530

页数：7

共 41 条

[1] LITHIUM ION CONDUCTION IN LITHIUM NITRIDE SINGLE-CRYSTALS AND SINTERS [J].

ALPEN, UV ;

BELL, MF ;

GLADDEN, T .

ELECTROCHIMICA ACTA, 1979, 24 (07) :741-744

[2] IMPEDANCE MEASUREMENTS ON LI3 N SINGLE-CRYSTALS [J].

ALPEN, UV ;

BELL, MF .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1979, 99 (01) :85-92

[3] LI3N - PROMISING LI IONIC CONDUCTOR [J].

ALPEN, UV .

JOURNAL OF SOLID STATE CHEMISTRY, 1979, 29 (03) :379-392

[4] IONIC-CONDUCTIVITY IN LI3N SINGLE-CRYSTALS [J].

ALPEN, UV ;

RABENAU, A ;

TALAT, GH .

APPLIED PHYSICS LETTERS, 1977, 30 (12) :621-623

[5] THE HISTORY OF POLYMER ELECTROLYTES [J].

ARMAND, M .

SOLID STATE IONICS, 1994, 69 (3-4) :309-319

[6] AC IMPEDANCE OF POWDERED AND SINTERED SOLID IONIC CONDUCTORS [J].

ARMSTRONG, RD ;

DICKINSON, T ;

WILLIS, PM .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1974, 53 (03) :389-405

[7] LI+ DIFFUSION IN THE FAST IONIC CONDUCTOR LI3N INVESTIGATED BY BETA-RADIATION DETECTED NMR [J].

BADER, B ;

HEITJANS, P ;

STOCKMANN, HJ ;

ACKERMANN, H ;

BUTTLER, W ;

FREILANDER, P ;

KIESE, G ;

VANDERMAREL, C ;

SCHIRMER, A .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (20) :4779-4800

[8] LI-7 DIFFUSION CONSTANT IN THE SUPERIONIC CONDUCTOR LI3N MEASURED BY NMR [J].

BECHTOLDSCHWEICKERT, E ;

MALI, M ;

ROOS, J ;

BRINKMANN, D .

PHYSICAL REVIEW B, 1984, 30 (05) :2891-2893

[9] PHASE-TRANSFORMATIONS OF LITHIUM NITRIDE UNDER PRESSURE [J].

BEISTER, HJ ;

HAAG, S ;

KNIEP, R ;

STROSSNER, K ;

SYASSEN, K .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1988, 27 (08) :1101-1103

[10] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

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