مشخصات پژوهش

عنوان	Characterization of the structural instability of BxCyNz heteronanotubes via molecular dynamics simulation
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	carbon nanotubes, boron-nitride nanotubes, heteronanotubes, buckling, molecular dynamics simulations
چکیده	Carbon nanotubes (CNTs) possess unique structural properties which can be modified by several methods such as partial and full atom substitution. In this method also known as doping, novel hybrid tubular structures with desired and new characteristics can be synthesized. To this end, Boron (B) and Nitrogen (N) are selected as dopants and then by using molecular dynamics (MD) simulations the structural behavior of the new heteronanotubes are investigated. Moreover, the buckling behavior of these novel nanotube alongside the pure CNT and BN nanotube (BNNT) are studied. Apparently, the critical forces of the newly formed structures are computed between those of pure CNT and BNNT. Further, a combination of the doped structures and pure ones are used to simulate hybrid double-wall nanotubes and then their buckling response under axial compressive load is studied. Attained results demonstrated that double-walled hybrid structures possess mechanical stabilities lower and higher than pure double-walled CNT and BNNT, respectively.
پژوهشگران	رضا انصاری (نفر سوم)، شهرام آجری (نفر دوم)، سید حسن بروشک (نفر اول)