A theoretical scenario for the mechanical failure of boron carbide nanotubes
نویسندگان
چکیده
Although the volume of research on carbon nanotubes (CNTs) has increased over a short period, less attention been paid to other types carbon-based nano-objects such as boron carbide (BC3) (BC3NTs). In present article, we modeled BC3NTs using molecular dynamics (MD) simulation investigate effects chirality, wall number, diameter and temperature mechanical failure BC3NTs, BC3 nanobuds with different kinds defects. addition, corresponding CNTs validate results understand how replacement quarter atoms in CNT by affects properties newly formed nanotube. The showed that variation function was rather limited, regardless chirality. Young’s modulus, stress strain zigzag single-walled (SWBC3NTs) were lower than armchair ones, those too. Furthermore, adding second third SWBC3NTs significantly improved their properties. Finally, 1 4 C60 attached surface observed decreased number fullerenes increased. Moreover, considering defective revealed two-atom vacancies Stone-Wales defects resulted highest lowest reduction properties, respectively.
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2021
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2020.110022