2019 Physics/Theoretical Colloquium
 
Thursday, Jan 31th , 2019
3:45 – 4:45 p.m.
Rosen Auditorium (TA-53, Bldg. 1)
Refreshments at 3:15pm
 
Speaker:   Jörg Neugebauer
Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany
 
“Exploration of large ab initio data spaces to design materials with superior
mechanical properties”
Abstract: 
 
Modern engineering materials have evolved from simple single phase materials to nano-composites that employ dynamic mechanisms down to the atomistic scale. The structural and thermodynamic complexity of this new generation of structural materials presents a challenge to their design since experimental trial-and error approaches as successfully used in the past are often no longer feasible. 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 a python based framework pyiron  that allows to combine accurate finite temperature first principles calculations with big data analytics in a highly automated way. The flexibility and the predictive power of these automated approaches will be discussed for examples ranging from the design of ductile Mg alloys, over describing the finite temperature behavior of high entropy alloys, to the discovery of general rules for interstitials in metals.