A phase field model of deformation twinning: Nonlinear theory and numerical simulations

A continuum phase field theory and corresponding numerical solution methods are developed to describe deformation twinning in crystalline solids. An order parameter is associated with the magnitude of twinning shear, i.e., the lattice transformation associated with twinning. The general theory addresses the following physics: large deformations, nonlinear anisotropic elastic behavior, and anisotropic phase boundary energy. The theory is applied towards prediction of equilibrium phenomena in the athermal and non-dissipative limit, whereby equilibrium configurations of an externally stressed crystal are obtained via incremental minimization of a free energy functional. Outcomes of such calculations are elastic fields (e.g., displacement, strain, stress, and strain energy density) and the order parameter field that describes the size and shape of energetically stable twin(s). Numerical simulations of homogeneous twin nucleation in magnesium single crystals demonstrate fair agreement between phase field solutions and available analytical elasticity solutions. Results suggest that critical far-field displacement gradients associated with nucleation of a twin embryo of minimum realistic size are 4.5%–5.0%, with particular values of applied shear strain and equilibrium shapes of the twin somewhat sensitive to far-field boundary conditions and anisotropy of twin boundary surface energy.

Research highlights
► Phase field theory and numerical methods describe twinning in crystals.
► The theory addresses large deformations and surface energy anisotropy.
► Numerical simulations depict homogeneous twin nucleation in magnesium.
► Shears leading to nucleation of a 3 nm twin embryo are 0.045–0.05.
► Equilibrium shapes are sensitive to boundary conditions and anisotropy.