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SUMMARY:Development and validation of interatomic potentials and applicati
 on to the simulation of phase transformations
DTSTART:20190130T110000
DTEND:20190130T120000
DTSTAMP:20260407T001508Z
UID:c8b012096e8258cc3effd9977eec163b22cb927da3eb0b87b840748c
CATEGORIES:Conferences - Seminars
DESCRIPTION:Ralf Drautz (ICAMS\, Ruhr-Universität Bochum)\nI will present
  five short stories on the derivation of models of the interatomic interac
 tion from Density Functional Theory (DFT)\, the validation of potentials a
 nd their application to the simulation of phase transformations. I will sh
 ow how a systematic coarse graining of the electronic structure from DFT t
 o the tight-binding approximation and analytic Bond-Order Potentials leads
  to magnetic potentials that capture the subtle interplay between magnetis
 m and phase stability in iron. Further I will introduce the atomic cluster
  expansion as a formal many-atom expansion with an accuracy and transferab
 ility comparable to current machine learning approaches As different resea
 rchers typically have a different focus when developing potentials\, inter
 atomic potentials have various  application ranges. I will present automa
 ted high-throughput  calculations to validate a large number of interatom
 ic potentials against DFT and to discern their application ranges I will t
 hen discuss the application of magnetic Bond-Order Potentials to simulatin
 g finite temperature magnetism in iron\, in particular the ferromagnetic t
 o paramagnetic phase transformation\, the alpha-gamma transition and the p
 rediction of mechanical properties. I will further summarize atomic simula
 tions for phase stability\, nucleation and solid-solid transformations wit
 h relevance to high-temperature materials.\n\nAbout the speaker — Ralf 
 Drautz received his Diploma in Physics (with distinction) from the Univers
 ität Stuttgart\, Germany in 1998. He was a PhD student at the Max-Planck-
 Institut für Metallforschung\, Stuttgart\, Germany and received his PhD d
 egree (Dr. rer. nat.\, summa cum laude) in 2003. Ralf Drautz was a researc
 h fellow (2003-2004)\, and a Senior Research Fellow and Materials Modellin
 g Laboratory Research Fellow (2005-2008) at the University of Oxford. Sinc
 e 2008\, he has been Chair Professor at Ruhr-Universität Bochum in the De
 partment of Physics and Astronomy\, as well as the Director at the Interdi
 sciplinary Centre for  Advanced Materials Simulation (ICAMS).
LOCATION:MED 2 1124 https://plan.epfl.ch/?room=MED21124
STATUS:CONFIRMED
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