Quasicontinuum models of interfacial structure and deformation
V. B. Shenoy, R. Miller, E. B. Tadmor, R. Phillips and M. Ortiz
Physical Review Letters, 80, 742–745 (1998).


Microscopic models of the interaction between grain boundaries (GBs) and
both dislocations and cracks are of importance in understanding the role of
microstructure in altering the mechanical properties of a material. A
recently developed mixed atomistic and continuum method is reformulated to
allow for the examination of the interactions between GBs, dislocations,
and cracks. These calculations elucidate plausible microscopic mechanisms
for these defect interactions and allow for the quantitative evaluation
of critical parameters such as the force needed to induce GB migration.