Zahra Ama Tul, Razzokov Jamoliddin, Kashif Muhammad, Khalilov Umedjon, Li Haipeng, Luo Kun, Shahzad Aamir, Ren Guogang, Vakili-Nezhaad G Reza
Modeling and Simulation Laboratory, Department of Physics, Government College University Faisalabad (GCUF), Allama Iqbal Road, Faisalabad 38040, Pakistan.
Institute of Fundamental and Applied Research, National Research University TIIAME, Kori Niyoziy 39, Tashkent 100000, Uzbekistan.
ACS Omega. 2024 Nov 28;9(49):48055-48069. doi: 10.1021/acsomega.4c04323. eCollection 2024 Dec 10.
Carbon nanotubes (CNTs) have emerged as one of the most capable and interesting materials in recent decades and have extraordinary mechanical properties (MPs) and resourceful applications in bioengineering and medicine. Equilibrium molecular dynamics simulations have been performed to investigate the structural and MPs of armchair, chiral, and semiconducting and metallic zigzag single-walled CNTs (SWCNTs) under varying temperature (K) and compressive and tensile strains ±γ (%) with reactive bond-order potential. New results elaborate on the buckling and deformation mechanisms of the SWCNTs through deep analyses of density profiles, radial distribution functions, structural visualizations, and stress-strain interactions. Density profile and structural visualizations of SWCNTs provide the understanding of atomic arrangements and structural changes under varying ±γ (%) strains. The structure of SWCNT configurations is changed at varying ±γ (%) and (K) and radial distribution functions present the appropriate peaks for buckling and deformation states. It has been shown that the mechanical responses of different chirality of the SWCNTs clarify the variations in tensile strength in terms of (K) and chirality. Stress-strain analyses reveal that the metallic zigzag and armchair SWCNTs have superior tensile strength as compared to chiral ones, having the lowest tensile strength. Simulation results show that yield strength, ultimate tensile strength, and Young's modulus are higher for metallic zigzag and armchair SWCNTs at room (K) and overall decrease with increasing (K). However, the ultimate strain of semiconducting zigzag and armchair SWCNTs is higher as compared to other configurations, and it reflects the MPs of SWCNTs have to shed light on potential applications in nanotechnology and material sciences.
碳纳米管（CNTs）在近几十年已成为最具潜力和吸引力的材料之一，在生物工程和医学领域具有非凡的机械性能（MPs）和丰富的应用。利用反应键序势进行了平衡分子动力学模拟，以研究扶手椅型、手性型、半导体型和金属型锯齿形单壁碳纳米管（SWCNTs）在不同温度（K）以及压缩和拉伸应变±γ（%）下的结构和机械性能。通过对密度分布、径向分布函数、结构可视化以及应力 - 应变相互作用的深入分析，新结果阐述了SWCNTs的屈曲和变形机制。SWCNTs的密度分布和结构可视化有助于理解在不同±γ（%）应变下的原子排列和结构变化。SWCNT构型的结构在不同的±γ（%）和（K）下会发生变化，径向分布函数呈现出屈曲和变形状态的合适峰值。结果表明，不同手性的SWCNTs的力学响应在温度（K）和手性方面阐明了拉伸强度的变化。应力 - 应变分析表明，与手性SWCNTs相比，金属型锯齿形和扶手椅型SWCNTs具有更高的拉伸强度，手性SWCNTs的拉伸强度最低。模拟结果表明，在室温（K）下，金属型锯齿形和扶手椅型SWCNTs的屈服强度、极限抗拉强度和杨氏模量更高，并且总体上随温度（K）的升高而降低。然而，半导体型锯齿形和扶手椅型SWCNTs的极限应变比其他构型更高，这反映出SWCNTs的机械性能有助于揭示其在纳米技术和材料科学中的潜在应用。
