中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
A density functional study of zinc oxide elastic properties under high pressure

文献类型:会议论文

作者Wang BB(王斌斌); Zhao YP(赵亚溥)
出版日期2013
会议名称IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures
会议日期AUG 8-12, 2010
会议地点Beijing, China
关键词ZnO Elastic properties Density functional theory (DFT) Multi-scale simulation
卷号31
页码229-245
通讯作者赵亚溥
中文摘要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.
产权排序[Wang,BinBin;Zhao YaPu] State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Science, Beijing, 100190, China
会议网址http://link.springer.com/chapter/10.1007/978-94-007-4911-5_20
会议录IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures--Proceedings of the IUTAM Symposium held in Beijing, China, 8-12 August, 2010
会议录出版者Springer Netherlands
语种英语
ISSN号1875-3507
ISBN号978-94-007-4910-8
源URL[http://dspace.imech.ac.cn/handle/311007/48309]  
专题力学研究所_非线性力学国家重点实验室
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]. 见:IUTAM Symposium on Surface Effects in the Mechanics of Nanomaterials and Heterostructures. Beijing, China. AUG 8-12, 2010.http://link.springer.com/chapter/10.1007/978-94-007-4911-5_20.

入库方式: OAI收割

来源:力学研究所

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