About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thin Films and Coatings: Properties, Processing and Applications
|
| Presentation Title |
Minimum Energy Atomic Deposition: A Novel, Efficient Atomistic Simulation Method for Thin Film Growth |
| Author(s) |
Johan Hoefnagels, Shivraj Karewar, Germain Klavier, Marc Geers, Olaf van de Sluis |
| On-Site Speaker (Planned) |
Johan Hoefnagels |
| Abstract Scope |
Thin-film growth involves complex atomic-scale phenomena, traditionally studied via Molecular Dynamics (MD) and kinetic Monte Carlo (kMC). However, MD is limited by time and size scales, while kMC relies on predefined reaction pathways—making realistic simulation of polycrystalline films (~100nm thick) with stress fields and defects nearly impossible. This work introduces a novel atomistic simulation method—Minimum Energy Atomic Deposition (MEAD)—which inserts atoms at energetically favorable positions via efficient scanning and rapid system relaxation [Karewar et al., Surf. Coat. Technol., 2024]. MEAD enables open-access LAMMPS-based simulation of ≥100nm thick films at realistic deposition rates, capturing hard-to-achieve large-scale high crystallinity and low-defect structures. The method reproduces key experimental observations for Al-on-Si, Al-on-Al, and Si-on-Si deposition, demonstrating the opportunities MEAD provides for in-depth study of atomic growth mechanisms, evolution of crystal defects, and residual stress build-up. The latest extensions regarding bulk atomic diffusion and MD-based MEAD-parameter tuning are presented at TMS-2026. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Thin Films and Interfaces, Modeling and Simulation, Characterization |