Yan He , Ziqing Huang , Huakai Xu , Xingyuan Chen , Gang Ouyang
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Kink effect on the lattice properties of one-dimensional carbyne nanocrystals under high temperature
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.
Results in PhysicsMATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY
CiteScore
8.70
自引率
9.40%
发文量
754
审稿时长
50 days
期刊介绍:
Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics.
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