Strong stretching bond force constants and Young's moduli in boron nitride nanotubes

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-10-23 DOI:10.1016/j.ssc.2024.115734

Gustavo Dominguez-Rodríguez , Gabriel Canto , César Cab , Jorge Medina , Jorge A. Tapia

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Abstract

High values of stretching bond force constants (k_r) and Young's moduli (

Y

) 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 k_r and

Y

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 k_r and

Y

values as the BNNT diameter increases, with k_r 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.

Abstract Image

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氮化硼纳米管中的强拉伸键力常数和杨氏模量

采用密度泛函理论，以直径范围为 4.4-13.9 Å 的扶手手性 (n,n) 为重点，测定并比较了氮化硼纳米管 (BNNT) 和碳纳米管 (CNT) 的拉伸键力常数 (kr) 和杨氏模量 (Y) 的高值。讨论了结构构型对 kr 和 Y 计算的影响，并采用广义梯度近似法阐明了不同直径 BNNT 内化学键和结构刚性的影响和差异。结果表明，随着 BNNT 直径的增大，kr 和 Y 值呈上升趋势，kr 的大小与 CNT 报告的结果相似。理论计算结果表明，BNNTs 是 CNT 广泛应用的绝佳替代品，尤其是在能源、电子、医药、环境科学和复合材料等对机械性能要求极高的领域。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

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.