Professor René Wasserman Award 2009 - Ulrich Aschauer

"For the successful application of atomistic simulation tools to all aspects of ceramic processing. In particular providing an explanation of several previously undetermined mechanisms of oxygen diffusion in alumina ceramics using a novel combination of simulation methods"

Atomistic simulation in powder technology: from growth control and dispersion stabilization to segregation at doped interfaces

Many unresolved questions in powder and ceramic technology are linked to interfacial phenomena of atomic scale origin, which are difficult to study using available experimental techniques. Atomic scale computer simulations provide with ever more advanced methods and increasing computer power a powerful tool to investigate these questions.

This work uses atomic scale computer simulation techniques combined with mesoscale methods to investigate several key steps in the ceramic production cycle. Topics studied cover growth modification of hematite and calcite particles by organic additives, the influence of interfacial dopant segregation on the laser performance of Nd:YAG ceramics and oxygen diffusion in alumina. Results were where available compared to experiment and found to reproduce verifiable quantities. It was then possible to explain experimentally observed effects, improving the understanding of the investigated experimental systems.

The combination of atomistic and mesoscale methods in a multiscale modeling approach proved very powerful for material science applications, where the goal is understanding experimental observations and targeting next key experiments in a knowledge-based fashion. Understanding gained at a fundamental theoretical level will help rapid advance in top-performance materials development, saving time and resources as simulations reveal promising routes and key parameters to be explored in experiments.