SIMULATION OF SURFACE-REACTIONS

Advances in high-temperature material synthesis and processing necessi tate better understanding of underlying surface processes. Both physic al and chemical transformations are of concern,those underlying surfac e reconstructon, film growth, and material etching. While classical th ermodynamic description may suffice for some aspects, dynamic evolutio n and coupling to reactant flow is of growing practical importance. Th e scientific challenge is to explain macroscopic phenomena in terms of atomistic processes. This manuscript reviews a theoretical approach f orgoing fi om an atomistic level to mesoscale description to macroscal e phenomena. The methods includes quantum-mechanical calculations of s urface models, time-dependent Monte Carlo simulations using reaction p robabilities derived from the quantum-mechanical calculations, and kin etic modeling parameterized to the Monte Carlo results. The examples a re drawn from the fields of silicon, diamond, and carbon materials, st ressing the methodology and emphasizing general features revealed by r ecent numerical simulations.