Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study
Rostamiyan Y. Shahab N. Spitas C. Hamed Mashhadzadeh A.
October 2022Springer Science and Business Media Deutschland GmbH
Journal of Molecular Modeling
2022#28Issue 10
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. Graphical abstract: [Figure not available: see fulltext.]
Beryllium-oxide nanotube , Molecular dynamics , Multi-walled nanotube , Young’s modulus
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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
Department of Mechanical Engineering
Mechanical and Aerospace Engineering
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