IMECH-IR  > 流固耦合系统力学重点实验室
A density functional study of zinc oxide elastic properties under high pressure
Wang BB; Zhao YP(赵亚溥)
2013
会议名称IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures, 2010
会议日期August 8, 2010 - August 12, 2010
会议地点Beijing, China
会议录名称IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures - Proceedings of the IUTAM Symposium
页码229-245
DOI10.1007/978-94-007-4911-5-20
摘要Zinc Oxide (ZnO) material has been widely used in piezoelectric devices, electro-optic devices, and biomedical sensors, etc. Among three crystal phases, ZnO with wurtzite structure (B4) is most common; thus it usually exists in natural ZnO materials. ZnO with zinc blend structure (B3) is another common crystal phase, which is metastable in nature. As observed by researchers, ZnO materials synthesized by chemical vapor deposition (CVD), which is one of the most popular methods to synthesize nanomaterials, have both B3 and B4 structures. In this paper, we discussed the elasticity and crystal structure of ZnO with the two structures under high pressure from 0 to 10 GPa. The CAmbridge Serial Total Energy Package (CASTEP) based on density functional theory (DFT) was used to perform the calculations. Both local density approximation (LDA) and generalized gradient approximation (GGA) were employed for comparison. We found that all the lattice constants decreased with the increasing pressure, and the relationship was linear, while the bulk moduli increased with the increasing environment pressure. However, the elastic constants (including C11, C12 and C44 for B3; C11, C12, C13, C33 and C44 for B4) showed a more sophisticated trend, which could be attributed to the particular symmetry of the crystal structure. The elastic constants denoting the elasticity of longitudinal directions would become larger with the increasing pressure, while the others show irregular trends. The results in this paper will be helpful in widening the application of devices based on ZnO nanomaterials. © Springer Science+Business Media Dordrecht 2013.
关键词Biosensors Blending Chemical vapor deposition Crystal symmetry Crystals Density functional theory Elastic constants Elasticity II VI semiconductors Lattice constants Local density approximation Nanocomposites Nanostructured materials Zinc sulfide Chemical vapor depositions (CVD) Density functional study Elastic properties Environment pressure Generalized gradient approximations Longitudinal direction Multi scale simulation Zinc blend structure
ISBN号9789400749108
收录类别EI
语种英语
引用统计
文献类型会议论文
条目标识符http://dspace.imech.ac.cn/handle/311007/77991
专题流固耦合系统力学重点实验室
作者单位State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Science, Beijing; 100190, China
推荐引用方式
GB/T 7714
Wang BB,Zhao YP. A density functional study of zinc oxide elastic properties under high pressure[C],2013:229-245.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
EiCpA017.pdf(872KB)会议论文 开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wang BB]的文章
[赵亚溥]的文章
百度学术
百度学术中相似的文章
[Wang BB]的文章
[赵亚溥]的文章
必应学术
必应学术中相似的文章
[Wang BB]的文章
[赵亚溥]的文章
相关权益政策
暂无数据
收藏/分享
文件名: EiCpA017.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。