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

Keyphrases

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

Engineering

• Carbon Nanotube 100%
• Defects 100%
• Graphene Sheet 100%
• Nanoscale 66%
• Energy Density 33%
• Cross Section 33%
• Graphene 33%
• Fits and Tolerances 33%
• Good Agreement 33%
• Integral Method 33%
• Stress-Strain Relations 33%
• Subdomains 33%
• Fracture Initiation 33%
• Molecular Mechanics 33%
• Loading Direction 33%
• Energy Release Rate 33%
• J-Integral 33%

Material Science

• J-Integral 25%