Diffuse and doubly split atom occupation in hexagonal LiBH4

被引：41

作者：

Ikeshoji, Tamio ^{[1
]}

Tsuchida, Eiji ^{[1
]}

Ikeda, Kazutaka ^{[2
]}

Matsuo, Motoaki ^{[2
]}

Li, Hai-Wen ^{[2
]}

Kawazoe, Yoshiyuki ^{[2
]}

Orimo, Shin-ichi ^{[2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058578, Japan

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

来源：

APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 22期

关键词：

ab initio calculations; boron compounds; librational states; lithium compounds; molecular dynamics method; superionic conductivity; ELECTRONIC-STRUCTURE CALCULATIONS; SPACE GAUSSIAN PSEUDOPOTENTIALS; FINITE-ELEMENT-METHOD; MOLECULAR-DYNAMICS; HYDROGEN STORAGE; RAMAN-SPECTROSCOPY; AB-INITIO; HYDRIDE; ENERGY; OPTIMIZATION;

D O I：

10.1063/1.3264953

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A theoretical study has been performed to explain problems in the structural analysis of LiBH4 and its recently discovered superionic conductance. First-principles molecular dynamics simulations for the high temperature (hexagonal) phase show doubly split and diffuse occupation in the c-direction at Li and B sites, respectively. Li hopping within the split sites and libration of H atoms are also found. These dynamics are supported by the Rietveld analysis showing atomic displacement ellipsoids for Li and B atoms.

引用

页数：3

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