Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach

Journal of the Mechanics and Physics of Solids

Volumn 58, Issue 2, 2010, Pages 86-102

  Youn Park, Jong ^a   Park, Chan Hyun ^b   Shin Park, Jae ^a   Kong, Ki jeong ^b   Chang, Hyunju ^b   Im, Seyoung ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b Korea Research Institute of Chemical Technology   (South Korea)

Author keywords

A. Fracture; B. Carbon nanotubes; C. Quasicontinuum; D. Multiscale computing

Indexed keywords

A. FRACTURE; BOND-BREAKING; BONDING CONFIGURATIONS; COMPUTING SCHEME; CRYSTALLINE STRUCTURE; D. MULTISCALE COMPUTING; DEFECT SITES; ELECTRICAL PROPERTY; FAILURE STRAIN; FIRST-PRINCIPLES; HIGH-ORDER; HYBRID MODEL; HYBRID SCHEME; INTERPOLATION FUNCTION; MECHANICAL BENDING; MECHANICAL DEFORMATION; MOLECULAR MECHANICALS; MULTISCALE COMPUTATION; MULTISCALES; NONLOCAL BEHAVIOR; QUANTUM MECHANICAL; QUASICONTINUUM; QUASICONTINUUM METHOD; SINGLE-WALLED; THEORETICAL STRENGTH; UNIAXIAL TENSIONS;

BENDING (DEFORMATION); DEFECT DENSITY; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; FRACTURE; MECHANICAL PROPERTIES; QUANTUM THEORY;

CARBON NANOTUBES;

EID: 73649093723     PISSN: 00225096     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmps.2009.11.009     Document Type: Article

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