Material design with quantum mechanical simulations

For the second time, the European Research Council (ERC) has awarded one of the prestigious ERC grants to Prof. Blazej Grabowski, head of the Department of Material Design at the Institute of Material Science at the University of Stuttgart. With the current ERC Consolidator Grant “Materials 4.0”, a total of EUR 2 million, Grabowski aims to achieve a quantum leap in the design of new materials by means of novel simulation methods.

In 2015, Grabowski already received an ERC Starting Grant for the development of novel methods for atomistic simulations (then at the Max Planck Institute for Iron Research in Düsseldorf). Since his appointment to the University of Stuttgart in March 2019, this ERC Starting Grant has been successfully continued at the Institute of Material Science. The research project “Materials 4.0” follows up on Grabowski's previous work on the development and application of simulation methods based on quantum mechanics. These simulation methods allow the computation of material properties with high accuracy and without experimental input. The objectives of the ERC project are in line with the visions of the Cluster of Excellence “Data-Integrated Simulation Science” (SimTech) at the University of Stuttgart.

The acronym “Materials 4.0” is inspired by the concept of “Industry 4.0”, which denotes a new era of industrial processes that are connected by means of data exchange. Likewise, “Materials 4.0” is to herald a new era in material design, in which quantum mechanical simulations allow a significantly improved prediction of thermodynamic and kinetic material properties. In particular, the objective is to compute highly accurate phase diagrams, which are considered a fundamental tool in material design.

For some time now, these so-called ab initio methods have been used within materials science. Until now, however, the methods and applications have been severely limited, since most calculations had to assume unrealistic ambient conditions, in particular very low temperatures near absolute zero (-273 °C). Within the first ERC grant, Grabowski showed that improved methods, supported by concepts from machine learning, allow an efficient yet highly accurate computation of material properties under relevant ambient conditions. These methods will be further developed and used within “Materials 4.0” to provide high-quality databases of material properties for future material design.

Résumé

Prof. Blazej Grabowski studied physics at the University of Paderborn and received his doctorate at the Max Planck Institut für Eisenforschung in Düsseldorf in 2009. For another project, he was awarded a scholarship from the Early Career Investigators Workshop of the German Research Foundation. From 2011 to 2012, Prof. Grabowski worked at the Lawrence Livermore National Lab in the US. In 2012, he returned to the Max Planck Institut für Eisenforschung in Düsseldorf, where he was heading a research group until his appointment to the University of Stuttgart in 2019.