Modeling Chemical Vapor Atomic Layer Deposition

Part 4 of our AMS Weekly Video Series

This video demonstrates how to model chemical vapor atomic layer deposition (ALD) using the Amsterdam Modeling Suite.

ALD simulations capture atomistic details of thin-film growth, showing how molecules adsorb, react, and form layers on surfaces—essential for predicting material properties and optimizing processes. The workflow uses ReaxFF reactive force fields, the Molecule Gun for molecule deposition, and Force-Bias Monte Carlo dynamics to mimic realistic ALD cycles.

The example focuses on alumina growth on a surface-oxidized germanium slab, including annealing steps, oxygen exposure, and layer-by-layer film formation. Thermal and mechanical behavior are reproduced using thermostats and fixed atoms to maintain realistic conditions. Results show amorphous alumina formation, stable Ge–Al interface layers, and how process parameters like temperature and flux ratio affect film density and composition.

This approach allows researchers to link fundamental chemistry to real-world film properties and optimize materials design atom by atom.

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