First-principles calculations of the Young's modulus of double wall boron-nitride nanotubes

D. Vahedi Fakhrabad; N. Shahtahmassebi

首页> 外文期刊>Materials Chemistry and Physics >First-principles calculations of the Young's modulus of double wall boron-nitride nanotubes

【24h】

First-principles calculations of the Young's modulus of double wall boron-nitride nanotubes

机译：双层氮化硼纳米管杨氏模量的第一性原理计算

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

By using ab-initio density functional theory and the Perdew-Burke-Ernzerh of generalized gradient approximation, the Young's modulus of double-wall boron nitride nanotubes (DWBNNT) is investigated. We estimated the value of the Young's modulus of (2,2) BNNT into (7,7) BNNT ((2,2)@(7,7) DWBNNT) and (2,2) BNNT into (9,9) BNNT ((2,2)@(9,9) DWBNNT) Y = 821 GPa and Y = 764 GPa, respectively. Theoretical value of 4.45 eV was obtained for the band gap energy of DWBNNTs. The calculated Young's modulus for armchair nanotubes is compared to the existing experimental and theoretical data.

机译：利用从头算密度泛函理论和广义梯度近似的Perdew-Burke-Ernzerh，研究了双壁氮化硼纳米管（DWBNNT）的杨氏模量。我们估计（2,2）BNNT到（7,7）BNNT（（2,2）@（7,7）DWBNNT）和（2,2）BNNT到（9,9）BNNT的杨氏模量的值（（2,2）@（9,9）DWBNNT）分别为Y = 821 GPa和Y = 764 GPa。 DWBNNTs的带隙能量理论值为4.45 eV。将计算得到的扶手椅纳米管的杨氏模量与现有的实验和理论数据进行比较。

著录项

来源
《Materials Chemistry and Physics》 |2013年第3期|963-966|共4页
作者
D. Vahedi Fakhrabad; N. Shahtahmassebi;
展开▼
作者单位

Department of Physics, Ferdowsi University of Mashhad, Mashhad, Iran,Nano Research Center of the Ferdowsi University of Mashhad, Mashhad, Iran;

Department of Physics, Ferdowsi University of Mashhad, Mashhad, Iran,Nano Research Center of the Ferdowsi University of Mashhad, Mashhad, Iran;

展开▼
收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类
关键词
Nanostructures; Ab initio calculations; Elastic properties; Band structure;

机译：纳米结构;从头算起;弹性性能;带结构;

相似文献

外文文献
中文文献
专利

1. Homogeneous nanocables from double-walled boron-nitride nanotubes using first-principles calculations [J] . Zhuhua Zhang, rnXiao Cheng Zeng, rnWanlin Guo Physical review . 2010,第3期

机译：使用第一性原理计算的双壁氮化硼纳米管的均相纳米电缆
2. Calculation of Young's Modulus of MoS2-Based Single- Wall Nanotubes Using Force- Field and Hybrid Density Functional Theory1 [J] . Bandura A. V., Lukyanov S. I., Evarestov R. A., Physics of the solid state . 2018,第12期

机译：用力场和混合密度函数理论计算杨氏模量的MOS2单壁纳米管模量1
3. A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron-nitride nanotubes [J] . Griebel M, Hamaekers J, Heber F Computational Materials Science . 2009,第4期

机译：缺陷和功能化对氮化硼纳米管杨氏模量影响的分子动力学研究
4. Young's Modulus of Short Single-Wall Carbon Nanotubes: An Atomistic Simulation [C] . Feras G. Alzubi, Ronald Cosby National SBIR/STTR conference;Annual nanotech conference and expo;Annual TechConnect world innovation conference expo . 2015

机译：短单壁碳纳米管的杨氏模量：原子模拟
5. Properties of small radius single-wall carbon nanotubes from first-principles calculations. [D] . Liu, Huijun. 2003

机译：从第一性原理计算得出的小半径单壁碳纳米管的特性。
6. Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B B′ = 3d Transitional Metal) via First-Principles Calculations [O] . Hong-Zong Lin, Chia-Yang Hu, Po-Han Lee, 2019

机译：通过第一性原理计算双钙钛矿Bi2BBO6（BB= 3d过渡金属）中双交换相互作用引起的半金属性能
7. Relation between dispersion lines and conductance of telescoped armchair double-wall nanotubes analyzed using perturbation formulas and first-principles calculations [O] . Tamura, Ryo 2012

机译：分散线与伸缩式扶手椅导电性的关系双壁纳米管使用扰动公式分析和第一原理计算
8. Suitability of Boron-Nitride Single-Walled Nanotubes as Fluid-Flow Conduits in Nano-Valve Applications. [R] . Grujicic, M., Cao, G., Roy, W. N. 2005

机译：纳米阀应用中氮化硼单壁纳米管作为流体导管的适用性。

First-principles calculations of the Young's modulus of double wall boron-nitride nanotubes

摘要

著录项

相似文献

相关主题

期刊订阅