Session Code: AR

Minisymposium Title: Upscaling Models of Crystalline Structures: Analysis and Simulation

Minisymposium Description: In the recent years, there has been an extensive development of new upscaling schemes for the passage from atomistic to continuum models of crystalline structures. These upscaling schemes incorporate various models such as KMC, discrete Burton-Cabrera- Frank, DFT and continuum PDEs, in statical and dynamical settings. All of these models have their strengths and limitations, and reconciling them as well as highlighting their differences is very important both from a theoretical point of view, and for our understanding of the structure and evolution of crystalline materials in general.

Minisymposium Organizer: Hala A.H. Shehadeh, Malena I. Espanol, California Institute of Technology, USA

Paul Patrone, University of Maryland, College Park and National Institute of Standards and Technology (NIST), USA-On the Connection Between Kinetic Monte Carlo and Burton-Cabrera-Frank Theory of Step-Flow in 1+1 Dimensions
Hala A.H. Shehadeh-Hydrodynamic Limit of a KMC Model for a Layered Cake Structure and Facet Formation
Arvind Baskaran-Modeling Effect of Flow on Crystallization Kinetics: From Kinetic Theory to Hydrodynamics
Malena I. Espanol, California Institute of Technology, USA-An Upscaling Procedure for Passing from An Atomistic to a Continuum Model of Multi-Walled Carbon Nanotubes
Brittan A. Farmer-Crystallization for a Brenner-Like Potential
Alexander Stukowski-A Framework to Compute Elastic Deformation Fields from Atomistics: the Key to Automated Identification of Dislocations, Grain Boundaries, and Stacking Faults
J. Patrick Wilber-Coarse-Grained Modeling and Simulations of a Carbon Nanotube Forest Interacting with a Rigid Substrate
Costel Constantin-Magnetism Pathways in Transition Metal Substituted Graphene: A DFT study

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