Connection of Kinetic Monte Carlo Model for Surfaces to One-Step Flow Theory in 1+1 Dimensions

Abstract

The Burton-Cabrera-Frank (BCF) theory of step flow has been recognized as a valuable tool for describing nanoscale evolution of crystal surfaces. We formally derive a single-step BCF-type model from an atomistic, kinetic Monte Carlo (KMC) model of a crystal surface in 1+1 dimensions without external material deposition. Through an averaging procedure, consistent with Boltzmann statistics, we introduce definitions of the continuous quantities of the BCF theory, i.e., the step position and density of adsorbed atoms (adatoms), as expectation values taken over the discrete probabilities of the KMC model. The equations of our BCF-type model describe the time evolution of these expectation values. A central idea of our approach is to exploit the observation that the number of adatoms on a surface is typically small at experimentally relevant temperatures. Accordingly, we (i) show that our BCF-type theory arises from a KMC model in which only one adatom is allowed to move, and (ii) characterize corrections to the theory, which come from correlations between two or more atoms. We derive (via a discrete maximum principle) a criterion on the initial conditions under which such corrections are negligible for all times; this allows us to interpret our BCF-type model as a near-equilibrium theory. Our approach reveals the atomistic origins of the material parameters entering the BCF model.

Emergence of step flow from an atomistic scheme of epitaxial growth in1+1dimensions

“…Ill A), as expected from past w orks based on other approaches [1, 6,8], A tom s are assum ed to be deposited on the surface from above w ith constant flux / , w hich expresses num ber of atom s per unit tim e per lattice site, and can be evaporated w ith constant rate r e_l w here r e is a typical evaporation or desorption time. In addition, w e introduce boundary conditions at the fixed points x = 0 and x = 1 for definiteness.…”

“…[6,8], for the corresponding kinetic regime, and suffice for deriving a kinetic relation for the adatom flux as a linear function of the adatom density at the step edge. Note that scaling Eq.…”

“…Our present approach is inspired by recent efforts to shed light on the nature of the BCF theory [6,8]; see also Refs. [9][10][11].…”

“…[6,8] in several interrelated aspects. First, here we apply the hypothesis of a dilute adatom system, whereas in Ref.…”

“…First, here we apply the hypothesis of a dilute adatom system, whereas in Ref. [8] the diluteness results as a special case. Second, we invoke a stochastic scheme, in contrast to the master-equation approach of Ref.…”