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VERSION:2.0
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BEGIN:VEVENT
DTSTAMP:20260825T180541Z
UID:https://www.mpie.de/events/7565/3755656
DTSTART:20161109T130000Z
DTEND:20161109T143000Z
CLASS:PUBLIC
CREATED:20161102T133959Z
DESCRIPTION:The thermodynamics and kinetics of solute segregation in crysta
 ls is important for controlling microstructure and properties. Prime examp
 les are the effects of solute drag on interface migration and of static st
 rain aging on the yield stress. A fully quantitative prediction of solute 
 segregation is difficult\, however\, due to the spatially varying solute-d
 efect binding energies that are atomic in origin. Moreover\, as solute seg
 regation enhances (locally) the solute concentration\, dilute approximatio
 ns for the underlying thermodynamics and kinetics become questionable. We 
 present a dynamical version of the variational gaussian method for binary 
 alloys [1] and illustrate its potential for select problems involving solu
 te segregation including static strain aging in Al-Mg alloys [2]. Our mode
 l adapts the recently proposed Diffusive Molecular Dynamics (DMD) model fo
 r vacancy diffusion in crystals where a phonon- free description of solids
  is coupled with statistical averaging over various configurations to allo
 w for the efficient calculation of free energies. In the alloy version of 
 the model\, the free energy is minimized by optimizing the atomic position
 s and vibrational amplitudes while relaxational dynamics are used to evolv
 e the solute concentration field based on the local energy landscape. We s
 how that this model successfully describes solute redistribution over diff
 usive timescales. In contrast to traditional continuum diffusion treatment
 s\, atomistic effects are automatically accounted for\, and full kinetic p
 athways of the evolution of material properties are revealed in addition t
 o the equilibrium properties. [1] E. Dontsova\, J. Rottler\, C. W. Sinclai
 r\, Phys. Rev. B 90\, 174102 (2014) [2] E. Dontsova\, J. Rottler\, C. W. S
 inclair\, Phys. Rev. B 91\, 224103 (2015)\nSpeaker: Prof. Chad Sinclair
LAST-MODIFIED:20161102T134100Z
LOCATION:Max-Planck-Institut für Eisenforschung GmbH\, Room: Seminarraum 1
ORGANIZER;CN=Prof. Dierk Raabe:mailto:
SUMMARY:Predicting solute segregation kinetics and properties in binary all
 oys from a dynamical variational gaussian model: Predicting solute segrega
 tion kinetics and properties in binary alloys from a dynamical variational
  gaussian model
URL;VALUE=URI:https://www.mpie.de/events/7565/3755656
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