Fast-ionic conductivity of Li+ in LiBH4

被引：79

作者：

Ikeshoji, Tamio ^{[1
]}

Tsuchida, Eiji ^{[2
]}

Morishita, Tetsuya ^{[2
]}

Ikeda, Kazutaka ^{[3
]}

Matsuo, Motoaki ^{[4
]}

Kawazoe, Yoshiyuki ^{[4
]}

Orimo, Shin-ichi ^{[4
]}

机构：

[1] Tohoku Univ, New Ind Creat Hatchery Ctr NICHe, Aoba Ku, Sendai, Miyagi 9808579, Japan

[2] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan

[3] KEK, Inst Mat Struct Sci, Tsukuba, Ibaraki 3050801, Japan

[4] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 14期

关键词：

MOLECULAR-DYNAMICS; LITHIUM; DIFFRACTION;

D O I：

10.1103/PhysRevB.83.144301

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

High Li+ conductivity in the high-temperature (hexagonal) phase of LiBH4 is revealed through a first-principles molecular dynamics simulation of 1200 atoms using periodic boundary conditions. The high ionic conductivity originates from the generation of a Li+ metastable state located at an interstitial site surrounded by three Li+ ions and three BH4- ions in the a-b plane. A defect is created by Li+ ions hopping from their original sites to this interstitial site. The defect then diffuses through a path connecting the nearby Li sites separated in the a and c directions. Coupling of these movements is observed. The double splitting of the Li occupation in the original Li site plays an important role in the creation of the metastable state and migration through the connection path. The activation energy and diffusion coefficient are estimated, and are within one order of magnitude of experimentally retrieved values.

引用

页数：5

共 37 条

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