Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets

Engineering & Materials Science

• Graphene 100%
• Carbon nanotubes 89%
• Defects 57%
• Density functional theory 50%
• Cracks 34%
• Molecular mechanics 27%
• Mechanical properties 21%
• Interfacial energy 20%
• Energy release rate 20%

Physics & Astronomy

• carbon nanotubes 73%
• graphene 69%
• defects 47%
• cracks 39%
• density functional theory 26%
• J integral 23%
• mechanical properties 22%
• surface energy 16%
• slits 15%
• flux density 13%
• trapping 13%
• scaling 11%
• cross sections 9%
• energy 4%

Chemical Compounds

• Carbon Nanotube 61%
• Graphene 60%
• Griffith Reaction 46%
• Density Functional Theory 35%
• Molecular Mechanic 28%
• Interfacial Energy 27%
• Shape 18%
• Energy 13%