Effect of Defects on the Mechanical Deformation Mechanisms of Metal–Organic Framework-5: A Molecular Dynamics Investigation

Defects are likely ubiquitous in metal–organic frameworks (MOFs). Investigation of the effect of defects on the mechanical deformation of MOFs remains at a nascent stage. In this study molecular dynamics simulation was adopted to investigate the deformation mechanisms of defected MOF-5. Our results show that the defects reduce the yield strength via inducing the nucleation of dislocations. The type of dislocations depends on the defect structure, presented as a subject increased scientific interest. Also, the defected MOF-5 was deformed under different loading modes (compression, shear and tension) to understand the deformation mechanism. Revealing the mechanical deformation of defected MOFs is expected to yield considerable benefits in both controlling and tailoring the mechanical properties of MOFs.