Continuum metrics for deformation and microrotation from atomistic simulations: Application to grain boundaries

摘要: Abstract Motivated by a desire to incorporate micro- and nanoscale deformation mechanisms into continuum mechanical models of material behavior, we apply recently developed volume-averaged metrics the results atomistic simulations investigate microrotation in vicinity grain boundaries. Three-dimensional bicrystalline structures are employed study inelastic behavior under uniaxial tension simple shear at temperature 10 K. Each bicrystal is constructed molecular statics followed thermal equilibration NPT using an embedded atom method potential for copper. Strain imposed each simulation cell constant 10 9  s −1 strain rate applied perpendicular parallel boundary plane shear, respectively. A variety arise resulting fields examined. We also include analysis showing how varies as function distance from with increasing different mechanisms. This work demonstrates that critical interface can be extracted metrics, offering avenue translating fundamental information theories polycrystalline materials.