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SUMMARY:IMX Seminar Series - Ab initio descriptors to guide materials desi
 gn in high-dimensional chemical and structural configuration spaces
DTSTART:20211122T131500
DTEND:20211122T141500
DTSTAMP:20260924T082721Z
UID:9d42accc694ed2658713e220e02c7c54db6730f8f0bb0403931a2672
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Jörg Neugebauer\, Max-Planck-Institut\, Germany\nModern
  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 st
 ructural 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 when having to systematically sample hi
 gh-dimensional chemical and structural configuration spaces. Combining adv
 anced sampling approaches with our python based framework pyiron allows us
  in a highly automated way to combine first principles calculations with b
 ig data analytics and to obtain accurate ab initio descriptors. The flexib
 ility and the power of these approaches will be demonstrated for a few exa
 mples: The design of ductile Mg alloys\, overcoming mutually exclusive pro
 perties in high entropy alloys\, and the discovery of general rules for in
 terstitials in metals.\n 
LOCATION:https://epfl.zoom.us/j/63529996287
STATUS:CONFIRMED
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