Scale-Bridging Thermodynamic and Kinetic Simulation (STKS)
Amplitude equations for polycrystalline materials with interaction between composition and Stress
R. Spatschek, A. Karma.
Physical Review B, The American Physical Society, 81, 214201, (2010)
We investigate the ability of frame-invariant amplitude equations [G. H. Gunaratne, Q. Ouyang, and H. Swinney, Phys. Rev. E 50, 2802 (1994)] to describe quantitatively the evolution of polycrystalline microstructures and we extend this approach to include the interaction between composition and stress. Validations for elemental materials include studies of the Asaro-Tiller-Grinfeld morphological instability of a stressed crystal surface, polycrystalline growth from the melt, grain-boundary energies over a wide range of misorientation, and grain-boundary motion coupled to shear deformation. Amplitude equations with accelerated strain relaxation in the solid are shown to model accurately the Asaro-Tiller-Grinfeld instability. Polycrystalline growth is also well described. However, the survey of grain-boundary energies shows that the approach is only valid for a restricted range of misorientations as a direct consequence of an amplitude expansion. This range covers approximately half the complete range allowed by crystal symmetry for some fixed reference set of density waves used in the expansion. Over this range, coupled motion to shear is well described by known geometrical rules and a transition from coupling to sliding motion is also reproduced. Amplitude equations for alloys are derived phenomenologically in a Ginzburg-Landau spirit. Vegard’s law is shown to be naturally described by seeking a gauge-invariant form of those equations under a transformation that corresponds to a lattice expansion and deviations from Vegard’s law can be easily incorporated. Those equations realistically describe the dilute alloy limit and have the same flexibility as conventional phase-field models for incorporating arbitrary free-energy/composition curves. As a test of this approach, we recover known analytical expressions for open-system elastic constants [F. C. Larché and J. W. Cahn, Acta Metall. 33, 331 (1985)].
Keyword(s): polycrystalline materials