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Below the roughening transition, crystal surfaces exhibit nanoscale line defects, steps, that move by exchanging atoms with their environment. In homoepitaxy, we analytically show how the motion of a step train in vacuum under strong desorption can be approximately described by nonlinear laws that depend on local geometric features such as the curvature of each step, as well as suitably defined effective terrace widths. We assume that each step edge, a free boundary, can be represented by a smooth curve in a fixed reference plane for sufficiently long times. Besides surface diffusion and evaporation, the processes under consideration include kinetic step-step interactions in slowly varying geometries, material deposition on the surface from above, attachment and detachment of atoms at steps, step edge diffusion, and step permeability. Our methodology relies on boundary integral equations for the adatom fluxes responsible for step flow. By applying asymptotics, which effectively treat the diffusive term of the free boundary problem as a singular perturbation, we describe an intimate connection of universal character between step kinetics and local geometry.

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We study analytically and numerically aspects of the dynamics of slope selection for one-dimensional models describing the motion of line defects, steps, in homoepitaxial crystal growth. The kinetic processes include diffusion of adsorbed atoms (adatoms) on terraces, attachment and detachment of atoms at steps with large yet finite, positive Ehrlich-Schwoebel step-edge barriers, material deposition on the surface from above, and the mechanism of downward funneling (DF) via a phenomenological parameter. In this context, we account for the influence of boundary conditions at extremal steps on the dynamics of slope selection. Furthermore, we consider the effect of repulsive, nearest-neighbor force-dipole step-step interactions. For geometries with straight steps, we carry out numerical simulations of step flow, which demonstrate that slope selection eventually occurs. We apply perturbation theory to characterize time-periodic solutions of step flow for slope-selected profiles. By this method, we show how a simplified step flow theory with constant probabilities for the motion of deposited atoms can serve as an effective model of slope selection in the presence of DF. Our analytical findings compare favorably to step simulations.

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We investigate the scaling behavior for roughening and coarsening of mounds during unstable epitaxial growth. By using kinetic Monte Carlo (KMC) simulations of two lattice-gas models of crystal surfaces, we find scaling exponents that characterize roughening and coarsening at long times. Our simulation data show that these exponents have a complicated dependence on key model parameters that describe a step edge barrier and downward transport mechanisms. This behavior has not been fully described in previous works. In particular, we find that these scaling exponents vary continuously with parameters controlling the surface current. The kinetic processes of the KMC models that we employ include surface diffusion, edge diffusion, step-edge barriers, and also account for transient kinetics during deposition via downward funneling and transient mobility. Our extensive simulations make evident the salient interplay between step-edge barrier strength and transient kinetic processes.

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By linking atomistic and mesoscopic scales, we formally show how a local steric effect can hinder crystal growth and lead to a buildup of adsorbed atoms (adatoms) on a supersaturated, (1+1)-dimensional surface. Starting from a many-adatom master equation of a kinetic restricted solid-on-solid (KRSOS) model with external material deposition, we heuristically extract a coarse-grained, mesoscale description that defines the motion of a line defect (i.e., a step) in terms of statistical averages over KRSOS microstates. Near thermodynamic equilibrium, we use error estimates to show that this mesoscale picture can deviate from the standard Burton-Cabrera-Frank (BCF) step flow model in which the adatom flux at step edges is linear in the adatom supersaturation. This deviation is caused by the accumulation of adatoms near the step, which block one another from being incorporated into the crystal lattice. In the mesoscale picture, this deviation manifests as a significant contribution from many-adatom microstates to the corresponding statistical averages. We carry out kinetic Monte Carlo simulations to numerically demonstrate how certain parameters control the aforementioned deviation. From these results, we discuss empirical corrections to the BCF model that amount to a nonlinear relation for the adatom flux at the step. We also discuss how this work could be used to understand the kinetic interplay between accumulation of adatoms and step motion in recent experiments of ice surfaces.

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We describe the effect of kinetic interactions of adsorbed atoms in a mesoscale model of epitaxial growth without elasticity. Our goal is to understand how atomic correlations due to kinetics leave their signature in mechanisms governing the motion of crystal line defects (steps) at the nanoscale. We focus on the key atomistic processes related to external material deposition, desorption, and asymmetric energy barriers on a stepped surface. By starting with a kinetic, restricted solid-on-solid model in 1+1 dimensions, we derive laws that govern the motion of a single step when deposition is nearly balanced out by desorption. These mesoscale laws reveal how kinetic processes, e.g., bond breaking at the step edge, influence step motion via the correlated motion of atoms.

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The Burton-Cabrera-Frank (BCF) model for the flow of line defects (steps) on crystal surfaces has offered useful insights into nanostructure evolution. This model has rested on phenomenological grounds. Our goal is to show via scaling arguments the emergence of the BCF theory for noninteracting steps from a stochastic atomistic scheme of a kinetic restricted solid-on-solid model in one spatial dimension. Our main assumptions are: adsorbed atoms (adatoms) form a dilute system, and elastic effects of the crystal lattice are absent. The step edge is treated as a front that propagates via probabilistic rules for atom attachment and detachment at the step. We formally derive a quasistatic step flow description by averaging out the stochastic scheme when terrace diffusion, adatom desorption, and deposition from above are present.

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We formulate and implement a generalized island-dynamics model of epitaxial growth based on the level-set technique to include the effect of an additional energy barrier for the attachment and detachment of atoms at step edges. For this purpose, we invoke a mixed, Robin-type, boundary condition for the flux of adsorbed atoms (adatoms) at each step edge. In addition, we provide an analytic expression for the requisite equilibrium adatom concentration at the island boundary. The only inputs are atomistic kinetic rates. We present a numerical scheme for solving the adatom diffusion equation with such a mixed boundary condition. Our simulation results demonstrate that mounds form when the step-edge barrier is included, and that these mounds steepen as the step-edge barrier increases.

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Below the roughening transition, crystal surfaces have macroscopic plateaus, facets, whose evolution is driven by the microscale dynamics of steps. A long-standing puzzle was how to reconcile discrete effects in facet motion with fully continuum approaches. We propose a resolution of this issue via connecting, through a jump condition, the continuum-scale surface chemical potential away from the facet, characterized by variations of the continuum surface free energy, with a chemical potential originating from the decay of atomic steps on top of the facet. The proposed condition accounts for step flow inside a discrete boundary layer near the facet. To validate this approach, we implement in a radial geometry a hybrid discrete-continuum scheme in which the continuum theory is coupled with only a few, minimally three, steps in diffusion-limited kinetics with conical initial data.

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We formulate a phase-field, or diffuse-interface, model for the evolution of stepped surfaces under surface diffusion in the presence of distinct material parameters across nanoscale terraces. In the sharp-interface limit, our model reduces to a Burton-Cabrera-Frank (BCF)-type theory for the motion of noninteracting steps separating inhomogeneous terraces. This setting aims to capture features of reconstructed semiconductor, e.g., Si surfaces below the roughening transition. Our work forms an extension of the phase-field construction by Hu et al. [Physica D 241, 77 (2012)].

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We study analytically and numerically a one-dimensional model of interacting line defects (steps) fluctuating on a vicinal crystal. Our goal is to formulate and validate analytical techniques for approximately solving systems of coupled nonlinear stochastic differential equations (SDEs) governing fluctuations in surface motion. In our analytical approach, the starting point is the Burton-Cabrera-Frank (BCF) model by which step motion is driven by diffusion of adsorbed atoms on terraces and atom attachment-detachment at steps. The step energy accounts for entropic and nearest-neighbor elastic-dipole interactions. By including Gaussian white noise to the equations of motion for terrace widths, we formulate large systems of SDEs under different choices of diffusion coefficients for the noise. We simplify this description via (i) perturbation theory and linearization of the step interactions and, alternatively, (ii) a mean-field (MF) approximation whereby widths of adjacent terraces are replaced by a self-consistent field but nonlinearities in step interactions are retained. We derive simplified formulas for the time-dependent terrace-width distribution (TWD) and its steady-state limit. Our MF analytical predictions for the TWD compare favorably with kinetic Monte Carlo simulations under the addition of a suitably conservative white noise in the BCF equations.

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We study numerically the interplay of surface topography and kinetics in the relaxation of crystal surface corrugations below roughening in two independent space dimensions. The kinetic processes are isotropic diffusion of adatoms across terraces and attachment-detachment of atoms at steps. We simulate the corresponding anisotropic partial differential equation for the surface height via the finite element method. The numerical results show a sharp transition from initially biperiodic surface profiles to one-dimensional surface morphologies. This transition is found to be enhanced by an applied electric field. Our predictions demonstrate the dramatic influence on morphological relaxation of geometry-induced asymmetries in the adatom fluxes transverse and parallel to step edges.

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Fick's law for the diffusion of adsorbed atoms (adatoms) on crystal surfaces below roughening is generalized to account for surface reconstruction. In this case, material parameters vary spatially at the microscale, and the coarse graining for crystal steps via Taylor expansions is not strictly applicable. By invoking elements of the theory of composites in one independent space dimension, we homogenize the microscale description to derive the macroscopic adatom flux from step kinetics. This approach relies on a multiscale expansion for the adatom density. The effective surface diffusivity is determined through appropriate discrete averages of microscale kinetic parameters.

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We study macroscopic aspects of crystal surface relaxation in 2+1 dimensions by accounting for near-equilibrium kinetics of transparent steps at the nanoscale. For slowly varying step geometries, we show that step permeability can simply renormalize a parameter in a known relation between the large-scale surface flux and the step chemical potential. This leads to a nonlinear fourth-order partial differential equation for the surface height profile.

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The morphological relaxation of faceted crystal surfaces is studied via a continuum approach. Our formulation includes (i) an evolution equation for the surface slope that describes step line tension, g1, and step repulsion energy, g3; and (ii) a condition at the facet edge (a free boundary) that accounts for discrete effects via the collapse times, t(n), of top steps. For initial cones and t(n) approximately t(n)4, we use t(g) from step simulations and predict self-similar slopes in agreement with simulations for any g = g3/g1 > 0. We show that for g >> 1, (i) the theory simplifies to an equilibrium-thermodynamics model; (ii) the slope profiles reduce to a universal curve; and (iii) the facet radius scales as g(-3/4).