A quasiconuum method for deformations of carbon nanotubes탄소나노튜브의 변형 해석을 위한 준연속체 방법

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This research presents an adaptive multiscale simulation of deformations of curved crystalline structures such as CNTs(Carbon NanoTubes), based on quasicontinuum approach, which is a coarse-graining method. For fully non-local quasicontinuum, high-order interpolation functions are adopted for finding deformed positions of atoms on the curved crystal structure. The "cluster" concept, which facilitates accurate energy approximation for crystals, is extended such that the vertices of elements or subdivided regions may be chosen irrespective of the positions of carbon atoms. Defining two remeshing criteria based on the second invariant of the Green strain tensor and its gradient, we implement an automatic adaptive scheme for deformations of curved bodies. Various numerical examples of CNT deformations demonstrate the effectiveness of the present scheme. Furthermore, as we combine the QC algorithm with first principles calculation, the hybrid scheme makes it possible to enlarge the length scale for computational simulation and to predict more accurately the configuration as well as to obtain the electronic structure of the system. Finally, we present the feasibility study, which is intended for exploring the possibility spatial and temporal scales in computational nanomechanics, through the coupling of QC and ADMD methods.
Advisors
Se-Young, Imresearcher임세영researcher
Description
한국과학기술원 : 기계공학전공,
Publisher
한국과학기술원
Issue Date
2007
Identifier
268666/325007  / 020035128
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 기계공학전공, 2007. 8, [ viii, 96 ]

Keywords

quasicontinuum; carbon nanotube; multiscale simulation; 준연속체; 탄소 나노튜브; 다중스케일 전산모사; quasicontinuum; carbon nanotube; multiscale simulation; 준연속체; 탄소 나노튜브; 다중스케일 전산모사

URI
http://hdl.handle.net/10203/43300
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=268666&flag=dissertation
Appears in Collection
ME-Theses_Ph.D.(박사논문)
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