Volker Eyert was invited to give a talk by Professor Christina Roth, at the Institute of Chemistry and Biochemistry of the Free University Berlin on November 22. Volker's talk is entitled 'Atomistic Simulations of Electronic Materials – A View from Industrial Applications.' It would be our pleasure to see you in Berlin!
Here is the abstract:
Atomistic Simulations of Electronic Materials – A View from Industrial Applications
V. Eyert
Materials Design SARL, 42 Avenue Verdier, 92120 Montrouge, France
Since the beginning of the century, atomic-scale simulations have become an indispensable part of materials research and engineering both in academia and industry. The approach is used worldwide by an increasing number of leading industrial research laboratories, national laboratories, and universities to solve engineering problems connected, e.g. to long-term stability of materials or to identify novel and environment friendly materials. In this situation, as the computer power and thus the total number of calculations is tremendously growing, comprehensive computational environments, which take away the burden of routine tasks from researchers, are coming to the fore allowing researchers to focus on the scientific problems at hand. Using sophisticated model building tools, computational environments as the MedeA® software combine experimental structures and phase-diagrams with state-of-the-art computational procedures for property predictions for systems including alloys, semiconductors, ceramics, glasses, polymers, and fluids. Furthermore, these tools facilitate the simulation of electronic structure and mechanical properties, as well as the thermal behaviour for complex structures such as interfaces, heterostructures, grain boundaries, defect structures and random alloys. The comprehensive capabilities of such modelling tools will be illustrated by recent applications including the development of low-strain cathode materials for batteries, the analysis of grain-boundary stability in electronic devices, and the search for optimum materials for hydrogen storage in the automobile industry.