Atomic Scale Simulations of Ion Beam Processing

The project leverages classical molecular dynamics simulations enhanced by state-of-the-art machine-learning-based interatomic potentials, enabling computationally efficient modeling of atomic-scale damage without relying on parameters adjusted to experiments. This approach paves the way for a systematic investigation of how processing parameters (ion type, energy, angle, fluence) and material microstructure (crystalline versus amorphous) impact damage at the atomic level and, consequently, mechanical properties. In addition, ATOMION aims to deliver reproducible computational workflows that can be transferred to other materials and industrial contexts.

Key research activities include the development of a robust and transferable computational framework, the quantitative analysis of trends in damage induced by ion beam processing parameters and their impact on mechanical properties, the assessment of the effect of sample microstructure on the final surface roughness of the material.

The project is 100% fundamental research, with a strong emphasis on knowledge transfer and collaboration between academia and industry. The expected outcomes include a robust modelling framework, quantitative insights into process-structure-property relationships, and computational tools that support innovation and process optimization in semiconductor manufacturing and beyond. By bridging the gap between computational material science and industrial application, ATOMION will foster innovation, support the Dutch high-tech sector, and contribute to the broader goals of the Holland High Tech innovation agenda.