MPIE contributions to the annual yearbook of the Max-Planck-Society (full texts are only available in German). In its yearbook the Max-Planck-Society renders account on the scientific research performed at its institutes. The yearbook includes among other things, scientific research reports from all the Max-Planck facilities.
Yearbook 2012: The power of quantum mechanics in modern steel design
Summary:
Modern steels show a rapid development: 2400 exist already, of which 2000 have been developed during the last decade. Steel grades that are strong and ductile at the same time, are of particular interest for automotive applications. How can a tailored design of such steels be achieved? Which processes occur at the atomic scale? And what is the role of carbon? Scientists at the MPI für Eisenforschung face these challenges with a two-fold strategy by exploiting the principles of quantum mechanics in theoretical as well as experimental methods.
Summary:
Whether the future of automotive mobility lies in hydrogen fuel cell technology is still unclear – corrosion, however, is a serious problem in many areas of technology, because not only if you rest, you rust. While the two processes seem very different they have an important chemical reaction in common: the oxygen reduction reaction. At the Max Planck Institute for Iron Research GmbH in Düsseldorf this reaction is investigated in detail within an interdisciplinary project to make fuel cells better and corrosion protection more efficient.
Yearbook 2010: Metallurgy in the 21st century: quantum mechanically guided materials design
Summary:
The departments of Prof. Neugebauer (Computational Materials Design) und Prof. Raabe (Microstructure Physics and Metal Forming) have introduced a new generation of simulation methods for materials development. The innovation of the approach is based on the connection of quantum mechanics, continuum theory and experiment for metallurgical alloy design.
Summary:
Synchrotron radiation developed in the last decades to be an important tool for materials science. Its capability to resolve atomic-scale structures even of low-dimensional objects is very beneficial for corrosion science. Also the possibility of in-situ experiments is an advantage. With recent results on the dealloying of a binary noble metal alloy and Zn electrodeposition from ionic liquids, two examples are given.
Summary:
In modern materials design there is an increasing demand for powerful computational tools that allow an accurate prediction of materials properties. The free energy of individual crystal structures serves as a key quantity in this context. The present paper discusses the capabilities of modern quantum-mechanical simulation methods in determining these energies. Since it is further demonstrated that even complicated phase transformation sequences can be predicted, these methods open new perspectives for the development and optimization of innovative, tailored materials.
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