Rostamiyan Yaser, Shahab Navid, Spitas Christos, Hamed Mashhadzadeh Amin
Department of Mechanical Engineering, Sari Branch, Islamic Azad University, Sari, Iran.
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan.
J Mol Model. 2022 Sep 6;28(10):300. doi: 10.1007/s00894-022-05303-8.
Molecular dynamic (MD) simulation was employed to take the molecular fingerprint of mechanical properties of beryllium-oxide nanotubes (BeONTs). In this regard, the effect of the radius, the number of walls (single-, double-, and triple-walled), and the interlayer distance, as well as the temperature on the Young's modulus, failure stress, and failure strain, are visualized and discussed. It was unveiled that larger single-walled BeONTs have lower Young's modulus in zigzag and armchair direction, and the highest Young's modulus was obtained for the (8,0) zigzag and (4,4) armchair SWBeONTs as of 645.71 GPa and 624.81 GPa, respectively. Unlike Young's modulus, however, the failure properties of the armchair structures were higher than those of zigzag ones. Furthermore, similar to SWBEONTs, an increase in the interlayer distance of double-walled BeONTs (DWBeONTs) led to a slight reduction in Young's modulus value, while no meaningful trend was found among failure behavior. For double-walled BeONTs (TWBeONTs), the elastic modulus was obviously higher in both armchair and zigzag directions compared to DWBeONTs.
采用分子动力学（MD）模拟来获取氧化铍纳米管（BeONTs）力学性能的分子指纹。在这方面，可视化并讨论了半径、壁数（单壁、双壁和三壁）、层间距以及温度对杨氏模量、破坏应力和破坏应变的影响。结果表明，较大的单壁BeONTs在锯齿形和扶手椅形方向上具有较低的杨氏模量，其中（8,0）锯齿形和（4,4）扶手椅形单壁BeONTs的杨氏模量最高，分别为645.71 GPa和624.81 GPa。然而，与杨氏模量不同的是，扶手椅形结构的破坏性能高于锯齿形结构。此外，与单壁BeONTs类似，双壁BeONTs（DWBeONTs）层间距的增加导致杨氏模量值略有降低，而在破坏行为方面未发现有意义的趋势。对于三壁BeONTs（TWBeONTs），与双壁BeONTs相比，其在扶手椅形和锯齿形方向上的弹性模量均明显更高。
