Multi-scale simulations software for modelling of growth and diffusion in materials systems

© Photo Fraunhofer SCAI

Growth and processing of materials is an integral part of chemical and electronic engineering. As these industries are introducing nanoscale technologies the processes will require atomic-scale precision which is difficult and costly to obtain by experimental trial and error.

In MultiModel QuantumWise, AQcomputare and Fraunhofer SCAI bring together their expertise and software tools to develop the first commercial software package which enables atomic-scale simulations of materials growth, atomic diffusion and materials reliability. By incorporating time scalability into common multi-scale modelling techniques it will be possible to simulate the dynamics for the inherently long timescales involved in these phenomena. The new developments will be validated against experimental data for atom diffusion in semiconductor devices and growth of thin films. With the new tool it will be possible to simulate atomic-scale mechanisms under different process conditions, providing valuable input to the process optimization which will reduce the cost of developing new materials.

This project is funded by the German Federal Ministry of Education and Research (BMBF), under the Eurostars project E!9389 MultiModel.