Torsion and Bending Periodic Boundary Conditions for Modeling the Intrinsic Strength of Nanowires

We present a unified approach for atomistic modeling of torsion and bending of nanowires that is free from artificial end effects. Torsional and bending periodic boundary conditions (t-PBC and b-PBC) are formulated by generalizing the conventional periodic boundary conditions (PBC) to cylindrical coordinates. The approach is simpler than the more general Objective Molecular Dynamics formulation because we focus on the special cases of torsion and bending. A simple implementation of these boundary conditions is presented and correctly conserves linear and angular momenta. We also derive the Virial expressions for the average torque and bending moment under these boundary conditions that are analogous to the Virial expression for the average stress in PBC. The method is demonstrated by Molecular Dynamics simulation of Si nanowires under torsion and bending, which exhibit several modes of failure depending on their diameters.