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

Abstract

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.

Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

“…Many Technological Computer Aided Design (TCAD) tools have demonstrated their interest to the understanding and to the improvement of new devices but few of them are devoted to the simulation of the elaboration phase [6][7][8][9][10][11][12]. Developing the means of predicting and controlling the structures of integrated materials at the nanometer scale will thus help to push forward their elaboration.…”

“…In the context of integration of materials toward improved and multi-functional electronic devices, an absolute control at the atomic scale of the material growth during the technological processes is required since it is this atomic arrangement at the nanoscale level which will ensure the final properties to the achieved materials [1][2][3][4][5]. Many technological computer aided design (TCAD) tools have demonstrated their interest to the understanding and to the improvement of new devices but few of them are devoted to the simulation of the elaboration phase [6][7][8][9][10][11][12]. Developing the means of predicting and controlling the structures of integrated materials at the nanometer scale will thus help to push forward their elaboration.…”