Ye. Hakobyan, E. B. Tadmor and R. D. James
Physical Review B, 86, 245435 (2012).
An objective quasicontinuum (OQC) method is developed for simulating rodlike systems that can be represented as a combination of locally objective structures. An objective structure (OS) is one for which a group of atoms, called a “fundamental domain” (FD), is repeated using specific rules of translation and rotation to build a more complex structure. An objective Cauchy-Born rule defines the kinematics of the OS atoms in terms of a set of symmetry parameters and the positions of the FD atoms. The computational advantage lies in the capability of representing a large system of atoms through a small set of symmetry parameters and FD atom positions. As an illustrative example, we consider the deformation of a copper single-crystal nanobeam which can be described as an OS. OQC simulations are performed for uniform and nonuniform bending for two different orientations (nanobeam axis oriented along  and ) and compared with elastica results. In the uniform bending case, the -oriented single-crystal nanobeam experiences elongation, while the -oriented nanobeam experiences contraction in total length. The nonuniform bending allows for stretching, contraction, and bending as deformation. Under certain loading conditions, dislocation nucleation is observed within the FD.