Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Majid Karimi, Ph.D.

Second Advisor

Gregory Kenning, Ph.D.

Third Advisor

Devki Talwar, Ph.D.


Molecular dynamics (MD) and molecular statics (MS) simulations of crack propagation in the presence of defects in crystalline FCC metals under mode I loading are carried out on the (001)[100] crack system using the embedded atom method (EAM) interatomic potential. Substitutional impurity point defects are introduced into a 3D thin-strip slab of 160000 atoms at various distances from the crack tip. The critical load required for the initiation of crack propagation is obtained, along with the atomic level stress distribution near the crack tip. The results indicate that the critical load is dependent on the defect species, geometry, and position. When located directly at the crack tip, the defects reduce the peak internal stress, increasing the critical load relative to the defect-free system. As the defects are moved away from the crack tip the critical load goes through a minimum and approaches the value of the pure material asymptotically.