In this project we will use and further develop the new competence we have built up in the field of computer-aided simulations of materials. This is an area where a most rapid development is taking place internationally.
The main goal is to achieve a deep understanding of the behavior of advanced metallic alloys at the fundamental level by studying their electronic and atomic structure using the most modern computational methods. This will enable us to establish a set of materials parameters and composition-structure-property relations that are needed for materials optimization. This fits with what has now become internationally known as the "Materials Genome Initiative".
Here these methods will be applied to systems containing lanthanide elements. The recently imposed severe Chinese export restrictions regarding lanthanides have created a serious problem for the rest of the world, a fact which has been publically addressed by President Obama. It has become realized that even a minute additions of these elements often are beneficial for the performance of many materials. The extent of this usage had previously been severely underestimated. Therefore there is a strong need for a much improved understanding of the influence of these elements on materials properties. Based on this, one should be able to identify other elements (or combinations of elements) which could replace the particular role of a lanthanide. Thereby the world´s need of Chinese rare-earths could drastically decrease.
Equipped with our new theoretical tools combined with our deep acquaintance with the lanthanides, we are in a very good position to address this present problem with the rare-earth elements. Especially lighter lanthanides in metal systems will be in focus.