|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
||Exploration of Large Ab Initio Data Spaces to Design Structural Materials with Superior Mechanical Properties
||Joerg Neugebauer, Jan Janssen, Blazej Grabowski, Tilmann Hickel
|On-Site Speaker (Planned)
Modern engineering materials have evolved from simple single phase materials to nano-composites. The structural and thermodynamic complexity of this new generation of structural materials presents a challenge to their design. Ab initio approaches provide perfect tools to new design routes but face serious challenges: Finite temperature free energies of the various phases are almost degenerate, requiring advanced theoretical formalisms that accurately capture all relevant entropic contributions. In addition, their hierarchical nature with respect to length and time makes it challenging to explore the large range of chemical compositions. We have therefore developed our python based framework pyiron that allows in a highly automated way to combine highly accurate first principles finite temperature calculations with big data analytics. The flexibility and the predictive power of these automated approaches will be discussed for examples ranging from the design of ductile Mg alloys to the discovery of general rules for interstitials in metals.
||Planned: Supplemental Proceedings volume