Multiscale modeling of submonolayer growth for Fe/Mo(110)

TL;DR

This paper develops a multiscale modeling framework combining first-principles calculations, Monte Carlo simulations, and kinetic rate equations to study submonolayer Fe growth on Mo(110), providing insights into island formation dynamics.

Contribution

It introduces a multiscale approach integrating first-principles data with kinetic modeling to accurately simulate Fe island growth on Mo(110).

Findings

Good agreement between KRE and kinetic MC results at 500 K.

Diffusion coefficients vary with island size and temperature.

The approach effectively predicts island size distributions.

Abstract

We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo(110) by Molecular Beam Epitaxy. To begin with, we construct a two-dimensional lattice-gas model of the Fe/Mo(110) system based on first-principles calculations of the monomer diffusion barrier and adatom-adatom interactions. The model is investigated by equilibrium Monte Carlo (MC) simulations to compute the diffusion coefficients of Fe islands of different sizes. These quantities are then used as input to the coarse-grained Kinetic Rate Equation (KRE) approach, which provides time evolution of the island size distributions for a system undergoing diffusion driven aggregation within the 2D submonolayer regime. We calculate these distributions at temperatures T=500 K and 1000 K using the KRE method. We also employ direct kinetic MC simulations of our model to study island growth at T=500 K, and find good agreement with the KRE results, which validates our multi-scale approach.