A variational approach to nonlinear dynamics of nanoscale surface modulations

In this paper, we propose a variational formulation to study the singular evolution equations that govern the dynamics of surface modulations on crystals below the roughening temperature. The basic idea of the formulation is to expand the surface shape in terms of a complete set of basis functions and to use a variational principle equivalent to the continuum evolution equations to obtain coupled nonlinear ordinary differential equations for the expansion coefficients. Unlike several earlier approaches that rely on ad hoc regularization procedures to handle the singularities in the evolution equations, the only inputs required in the present approach are the orientation dependent surface energies and the diffusion constants. The method is applied to study the morphological equilibration of patterned unidirectional and bidirectional sinusoidal modulations through surface diffusion. In the case of bidirectional modulations, particular attention is given to the analysis of the profile decay as a function of ratio of the modulating wavelengths in the coordinate directions. A key question that we resolve is whether the one-dimensional decay behavior is recovered as one of the modulating wavelengths of the two-dimensional profiles diverges, or whether one-dimensional decay has qualitatively distinct features that cannot be described as a limiting case of the two-dimensional behavior. In contrast to some earlier suggestions, our analytical and numerical studies clearly show that the former situation is true; we find that the one-dimensional profiles, like the highly elongated two-dimensional profiles, decay with formation of facets. While our results for the morphological equilibration of symmetric one-dimensional profiles are in agreement with the free-boundary formulation of Spohn, the present approach can also be used to study the evolution of asymmetric profile shapes where the free-boundary approach is difficult to apply. The variational method is also used to analyze the decay of unidirectional modulations in the presence of steps that arise in most experimental studies due to a small misorientation from the singular surface.