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

Keyphrases

• Mechanical Properties 100%
• Density Functional Theory 100%
• Graphene Sheets 100%
• Carbon Nanotube Sheet 100%
• Mechanical Modeling 100%
• Brenner Potential 100%
• Quantum Mechanics/molecular Mechanics 100%
• Numerical Results 50%
• Molecular Mechanics 50%
• Graphene 50%
• Stress-strain 50%
• Trapping Effects 50%
• Fracture Stress 50%
• Large Defects 50%
• Weakening Effect 50%
• Semi-empirical Methods 50%
• Coupled Calculation 50%
• Fracture Initiation 50%
• Loading Direction 50%
• Crack Extension 50%
• Energy Release Rate 50%
• Flaw Tolerance 50%
• Large Crack 50%
• Initiation Location 50%
• Defective Graphene Sheet 50%
• Overall Stress 50%

Material Science

• Carbon Nanotube 100%
• Graphene 100%
• Density 50%
• Mechanical Property 50%
• Energy Density 25%
• Stress-Strain Relations 25%
• Surface Energy 25%
• J-Integral 25%
• Molecular Mechanic 25%