Theme Lectures

Martin JANSEN

Max-Planck Institute for Solid State Research, Stuttgart, Germany

Lecture Date: Wednesday, 4 July 2007
Lecture Time: 13:00 to 13:45 hrs

“Synthesis Planning in Solid State and Materials Chemistry”

Virtually during any technical innovation new, or at least modified, materials are employed. Thus, the availability of new and ever better performing materials is a crucial requirement for competitiveness at the global technological race, and there is a particular strong demand for efficiency in materials research, in general. The original task of chemistry within that interdisciplinary enterprise is to synthesize and characterize new solid compounds with promising properties. Most regrettably, a directed and purposeful synthesis of a solid of given composition, structure or even properties is not viable, even nowadays, and the approaches most widely applied are explorative in nature.

We present a concept that points the way towards rational planing of syntheses in solid state chemistry. The foundation of our approach is the representation of the whole material world, i.e. the known and not-yet-known compounds, on an energy landscape, which implies information about the free energies of these compounds. From this follows at once that all chemical compounds capable of existence (both thermodynamically stable and metastable ones) are already present in virtuo on this landscape. Thus the chemical synthesis always corresponds to the discovery of compounds, not their creation.
Up to now, materials capable of existence are discovered in the course of an experimental exploration of the energy landscape; however, an a priori identification of a synthesis goal requires an exploration using theoretical methods. In contrast to those computational approaches currently employed for structure determination for fixed composition and already known unit cell, our aims clash with such restrictions, and full global optimizations have to be performed on the landscape.

Martin Jansen: A Concept for Synthesis Planning in Solid State Chemistry, Angew. Chem. Int. Ed. 41 (2002) 3746-66