Kink effect on the lattice properties of one-dimensional carbyne nanocrystals under high temperature

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2024-09-08 DOI:10.1016/j.rinp.2024.107957

Yan He , Ziqing Huang , Huakai Xu , Xingyuan Chen , Gang Ouyang

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引用次数: 0

Abstract

Carbyne nanocrystal (CN), as a kind of one-dimensional (1D) sp-hybridized carbon allotrope, has attracted much attention due to its excellent optical and transport properties. However, the lattice properties of 1D CNs under high temperature remain unclear. In our work, we investigate the stability and lattice properties of 1DCNs based on the atomic-bond-relaxation (ABR) approach and first-principles calculations. We find the change of transverse vibration frequencies and bond kinks induced by the thermal effect plays a significant role in the mechanical properties of 1D CNs. We establish a relationship between kink angle and phonon vibration modes, giving a deep inside into high frequency and low-frequency vibration behavior of 1D CNs. Our results indicate the phonon vibration modes modulated by kinks under applied temperatures can lead to a negative thermal expansion behavior in the axial direction of 1D CNs, suggesting an effective way to control the thermal properties of 1D CNs for practical applications.

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高温下一维卡宾纳米晶体晶格特性的扭结效应

卡宾纳米晶（CN）作为一种一维（1D）sp-杂化碳同素异形体，因其优异的光学和传输特性而备受关注。然而，一维碳纳米管在高温下的晶格特性仍不清楚。在我们的工作中，我们基于原子邦松弛（ABR）方法和第一原理计算研究了一维氯化萘的稳定性和晶格特性。我们发现热效应引起的横向振动频率和键扭结的变化在一维 CN 的力学性能中起着重要作用。我们建立了扭角与声子振动模式之间的关系，从而深入了解了一维氯化萘的高频和低频振动行为。我们的研究结果表明，在应用温度下，声子振动模式受到扭角的调制，可导致一维氯化萘在轴向的负热膨胀行为，为实际应用中控制一维氯化萘的热性能提供了有效途径。

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

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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