The objective of this work is to develop and implement a computational algorithm for calculating stress and couple-stress fields induced by bulk and interfacial line defects such as dislocations and generalized disclinations within phase/grain boundaries. The thermodynamic driving forces on line and planar defects, responsible for coupled plasticity and interface motion, fully coupled to stress, couple-stress and applied boundary conditions are also computed. A continuum approach for small deformations is considered following the formulation outlined in Acharya and Fressengeas (Continuum mechanics of the interaction of phase boundaries and dislocations in solids. In: Differential Geometry and Continuum Mechanics, pages 123–165, 2015), extended herein in the thermodynamics to accommodate physically necessary ingredients that arose in the modeling in Zhang and Acharya (J Mech Phys Solids 119:188–223, 2018), Zhang et al. (J Mech Phys Solids 114:258–302, 2018). Constitutive relations are derived from kinematics, balance laws and from the use of the second law of thermodynamics in global form. One of the challenges presented by this approach is the inclusion of couple stresses, Toupin (Arch Rational Mech Anal 17(2):85–112, 1964), and the consequent treatment of 4th order systems arising from the equations of balances of linear and angular momentum. In order to deal with these equations, the classical FEM approach is replaced by iso-geometric analysis (IGA), as proposed by Hughes et al. (Comput Methods Appl Mech Eng 194(39):4135–4195, 2005). Results on stress and couple stress fields of the various defects involved are computed. Further, the coupling of the dislocation density with the eigenwall allows for the capturing of the shear parallel to the grain boundary, which has been observed experimentally and through molecular dynamics.
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