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DTSTAMP:20260412T165904
DTSTART:20170123T113000
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DTEND:20170123T123000
URL:https://murmitoyen.com/events/vanille/udem/detail/733980-an-off-lattice
 -kinetic-monte-carlo-method-for-the-investigation-of-grain-boundary-kineti
 c-processes-kathleen-alexander-mit
LOCATION:Université de Montréal - Pavillon J.-Armand-Bombardier\, 5155\, 
 chemin de la rampe \, Montréal\, QC\, Canada\, H3T 2B2
SUMMARY:An Off-Lattice Kinetic Monte Carlo Method for the Investigation of 
 Grain Boundary Kinetic Processes - Kathleen Alexander (MIT)
DESCRIPTION:Kathleen Alexander\, MIT
\nAbstract:
\nKinetic Monte Carlo (KMC
 ) methods have the potential to extend the accessible timescales of off-la
 ttice atomistic simulations beyond the limits of molecular dynamics. Howev
 er\, it is a challenge to identify the complete catalog of events accessib
 le to an off-lattice system that is required to accurately calculate the r
 esidence time in a KMC simulation. Using a systematic approach to mapping 
 an energy landscape\, we have developed a suite of solutions to address th
 e key challenges associated with accurately calculating residence times in
  off-lattice systems. We have implemented our off-lattice KMC method to s
 tudy the kinetic behavior of an example grain boundary (GB) system. The re
 sults of this case study indicate that this off-lattice KMC method provide
 s a means to study GB kinetic properties under conditions and timescales t
 hat were previously inaccessible. Towards the end of developing predictive
  relationships to describe GB kinetic properties across the 5-parameter GB
  orientation space\, we have used these methods to investigate whether the
  normalized ground state residence time of a GB is a good predictor of kin
 etic behavior. We see a clear relationship between normalized ground state
  residence time and kinetic properties\, indicating that this may be a pro
 mising characterization metric for high-throughput studies of GB propertie
 s.    Voici le lien LinkedIn de Kathleen Alexander
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