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SUMMARY:IMX Seminar Series - Enhanced sampling of atomistic processes duri
 ng structural phase transformations
DTSTART:20191118T131500
DTEND:20191118T141500
DTSTAMP:20260929T005936Z
UID:4ddc276ec25212430df1e6fdc848fa2ea8633a908eb675fb951b51b7
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr Jutta Rogal\, Ruhr University Bochum Germany\nObtaining ato
 mistic insight into the fundamental processes during structural phase tran
 sformations and their dynamical evolution up to experimental timescales re
 mains one of the great challenges in materials modelling. In particular\, 
 if the mechanisms of the phase transformations are governed by so-called r
 are events\, the timescales of interest will reach far beyond the applicab
 ility of regular molecular dynamics simulations. In addition to the timesc
 ale problem the simulations provide a vast amount of data within the high-
 dimensional phase space. A meaningful physical interpretation of these dat
 a requires the projection into a low-dimensional space and the identificat
 ion of suitable reaction coordinates.\n\nIn this presentation\, I will giv
 e an overview of our recent progress in the application of advanced atomis
 tic simulation techniques to capture the dynamical behaviour during phase 
 transformations over a large range of timescales. One of the key results i
 s the analysis of nucleation and growth mechanisms during solidification i
 n metals that can be extracted from transition path sampling simulations. 
 By applying a likelihood maximisation scheme the quality of different reac
 tion coordinates is evaluated which enables us to identify the most import
 ant order parameters that characterise the atomistic processes during the 
 initial stages of nucleation and growth.\nA second example is the analysis
  of phase boundary migration during solid-solid transformations in metals 
 between two different crystal structures with semi-coherent interfaces. Th
 e transformation proceeds via a collective displacement of atoms in the in
 terface region. The associated effective energy barrier that determines th
 e mobility of the phase boundary results from the characteristic features 
 of the complex energy landscape that the system explores during the transf
 ormation.\n\nBio: Jutta Rogal received her PhD from the Freie Universität
  Berlin in 2006\, carrying out her PhD work on electronic structure calcul
 ations for surface catalysis at the Fritz Haber-Institute of the Max Planc
 k Society. For her PhD thesis she was awarded the Otto Hahn Medal of the M
 ax Planck Society and the Ernst-Reuter Preis of the Freie Universität Ber
 lin. In 2007 Dr. Rogal moved to the University of Amsterdam as a postdocto
 ral researcher to develop methodological extensions to the transition path
  sampling approach. Since 2009 she is a research group leader at Interdisc
 iplinary Centre for Advanced Materials Simulations (ICAMS) at the Ruhr Uni
 versity Bochum.  Her group focusses on the development and application of
  advanced atomistic simulation technique to capture the dynamical behaviou
 r of materials on extended timescales.  This includes the investigation o
 f phenomena related to phase transformations such as diffusion\, nucleatio
 n\, and growth. In 2016 Dr. Rogal was awarded a Feodor Lynen Research Fell
 owship of the Alexander von Humboldt Foundation which she spent at New Yor
 k University in 2017/18 working on enhanced sampling techniques for high d
 imensional energy landscapes.
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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