Atomistic modelling of large-scale metal film growth fronts

TL;DR

This paper introduces a new multiscale simulation approach combining molecular dynamics and cellular automata to accurately model large-scale metal film growth during sputter deposition, validated against experimental SEM data.

Contribution

It develops a novel integrated simulation framework that links atomistic interactions with macro-scale morphology predictions for metal film growth.

Findings

Simulation results match SEM images of metal films.

The approach accurately predicts surface morphology evolution.

The method provides insights into atomistic processes during deposition.

Abstract

We present simulations of metallization morphologies under ionized sputter deposition conditions, obtained by a new theoretical approach. By means of molecular dynamics simulations using a carefully designed interaction potential, we analyze the surface adsorption, reflection, and etching reactions taking place during Al physical vapor deposition, and calculate their relative probability. These probabilities are then employed in a feature-scale cellular-automaton simulator, which produces calculated film morphologies in excellent agreement with scanning-electron-microscopy data on ionized sputter deposition.