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

• Anisotropic thermal expansion and elastic properties of carbyne nanocrystals are obtained. • Thermal effect disturbs the kinks and lattice properties are predicted. • A relationship between kink angle and phonon vibration modes is established. 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.