Employing atomic-scale simulations, the response of a high-angle grain boundary (GB), the soft/hard GB, against external loading was systematically investigated. Under tensile loading close to the hard orientation, strain-induced dynamic recrystallization was observed to initiate through direct soft-to-hard grain reorientation, which was triggered by stress mismatch, inhibited by surface tension from the soft-hard GB, and proceeded by interface ledges. Such grain reorientation corresponds with expansion and contraction of the hard grain along and perpendicular to the loading direction, respectively, accompanied by local atomic shuffling, providing relatively large normal strain of 8.3% with activation energy of 0.04 eV per atom. Tensile strain and residual dislocations on the hard/soft GB facilitate the initiation of dynamic recrystallization by lowering the energy barrier and the critical stress for grain reorientation, respectively.

To determine whether plastic-hardening behavior occurs in metal nanowires, an atomistic simulation was performed to investigate the tension process in a bicrystal Cu nanowire. The results indicate that bicrystal Cu nanowires exhibit strain-hardening behavior, unlike their single-crystal counterparts. The strain-hardening behavior is related to the orientation of two crystal grains, and the number of atoms determines whether strain-hardening behavior occurs in the asymmetrically tilted bicrystal Cu nanowires. Strain hardening occurs in almost bicrystal Cu nanowires with different orientation angles. The initial yield stress is determined by the grain whose orientation angle is closer to 45° among the two crystal grains, resulting in a high value of the tilting tendency factor, and thus making it easier to generate slip.

Semicoherent interfaces containing discrete dislocations are more energetically favorable than those containing continuous distributions because of lower chemical energy. The classical Frank-Bilby theory provided a way to determine the interface Burgers vectors content but could not effectively predict the characteristics of discrete dislocations. Atomistic simulations provide insights into analyzing the characteristics of discrete dislocations but the analysis is often disturbed by the reaction of interface dislocations. By combining the classical Frank-Bilby theory and atomistic simulations, an atomically informed Frank-Bilby theory proposed in this work can overcome shortcomings in both the classic Frank-Bilby theory and atomistic simulations, and enable quantitative analysis of interface dislocations. The proposed method has been demonstrated via studying two typical dissimilar metallic interfaces. The results showed that Burgers vectors of interface dislocations can be well defined in a Commensurate/Coherent Dichromatic Pattern (CDP) and the Rotation CDP (RCDP) lattices. Most importantly, the CDP and RCDP lattices are not simply a geometric average of the two natural lattices, that is the lattice misfit and the relative twist take the nonequal partition of the misfit strain and the twist angle.

Numerical simulations based on molecular statics are carried out to study nano-scale plastic deformation behavior in thin metal films. Particular attention is devoted to correlating the overall mechanical response and the underlying crystal defect mechanisms during mechanical loading. The simulations are within the two-dimensional framework involving pair molecular interactions in singlecrystal materials. Special modeling features are utilized for studying the formation of dislocations, interface characteristics, and defect interactions. Specific problems investigated in this work include: plastic deformation and tensile fracture in a free-standing film, interface-constrained plasticity in substrate-bonded films, and homogeneous nucleation of dislocations during nanoindentation.