Simulation of surface reactions

Abstract

Advances in high-temperature material synthesis and processing necessitate better understanding of underlying surface processes. Both physical and chemical transformations are of concern, those underlying surface reconstructon, film growth, and material etching. While classical thermodynamic description may suffice for some aspects, dynamic evolution and coupling to reactant flow is of growing practical importance. The scientific challenge is to explain macroscopic phenomena in terms of atomistic processes. This manuscript reviews a theoretical approach for going from an atomistic level to mesoscale description to macroscale phenomena. The methods includes quantum-mechanical calculations of surface models, time-dependent Monte Carlo simulations using reaction probabilities derived from the quantum-mechanical calculations, and kinetic modeling parameterized to the Monte Carlo results. The examples are drawn from the fields of silicon, diamond, and carbon materials, stressing the methodology and emphasizing general features revealed by recent numerical simulations.