{"title":"Strong stretching bond force constants and Young's moduli in boron nitride nanotubes","authors":"","doi":"10.1016/j.ssc.2024.115734","DOIUrl":null,"url":null,"abstract":"<div><div>High values of stretching bond force constants (<em>k</em><sub><em>r</em></sub>) and Young's moduli (<span><math><mrow><mi>Y</mi></mrow></math></span>) for boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) were determined and compared using density functional theory, focusing on armchair chirality (n,n) within a diameter range of 4.4–13.9 Å. The influence of structural configuration on <em>k</em><sub><em>r</em></sub> and <span><math><mrow><mi>Y</mi></mrow></math></span> calculations is discussed, implementing the generalized gradient approximation to clarify the effects and differences in chemical bonding and structural rigidity within BNNTs of different diameters. The results show an increasing trend in the <em>k</em><sub><em>r</em></sub> and <span><math><mrow><mi>Y</mi></mrow></math></span> values as the BNNT diameter increases, with <em>k</em><sub><em>r</em></sub> magnitudes resembling those reported for CNTs. The theoretical calculations suggest that BNNTs could be an excellent alternative for a broad spectrum of CNT applications, particularly in fields such as energy, electronics, medicine, environmental science, and composite materials, where mechanical properties are crucial.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824003119","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
High values of stretching bond force constants (kr) and Young's moduli () for boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) were determined and compared using density functional theory, focusing on armchair chirality (n,n) within a diameter range of 4.4–13.9 Å. The influence of structural configuration on kr and calculations is discussed, implementing the generalized gradient approximation to clarify the effects and differences in chemical bonding and structural rigidity within BNNTs of different diameters. The results show an increasing trend in the kr and values as the BNNT diameter increases, with kr magnitudes resembling those reported for CNTs. The theoretical calculations suggest that BNNTs could be an excellent alternative for a broad spectrum of CNT applications, particularly in fields such as energy, electronics, medicine, environmental science, and composite materials, where mechanical properties are crucial.
期刊介绍:
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.