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ME8813 - Computational Nano-Engineering

Instructor: Prof. Yan Wang

Topics
  • Nanoscale Simulation
  • Mesoscale Simulation
  • Modeling and Visualizing Nano Structures
  • Heterogeneous Geometry-Materials Modeling
  • Geometry Optimization / Relaxation
  • Saddle Point and Transition Path Search Methods
  • First-Principles Simulation
  • Multiscale Simulation
  • Example Projects
  • Ab-initio calculations of elastic properties for the a- & -phases of pure Thorium metal (by Jacob Startt)
  • ./projects/DFT_Thorium_startt.jpg
  • Matlab implementation of Nudged Elastic Band method for minimum energy path in magnetoelastic systems (by Marshall Schaeffer)
  • ./projects/NEB_Magnet_schaeffer.jpg
  • Using Quasicontinuum Method to characterize shockwave initiation and propagation through aluminum (by Brian Ferri)
  • ./projects/QC_Shockwave_ferri.jpg
  • Improvement of the SPPARKS framework to incorporate on-lattice-off-lattice coupling and on-the-fly methods (by Richard Hoffman)
  • ./projects/KMC_OnOffLattice_hoffman.jpg
  • Potential Optimization Package - A LAMMPS package for interatomic potential parameterization (by Drew Rohskopf)
  • ./projects/PotentialOptimizationPackage_rohskopf.jpg
  • Calculation of thermal conductivity for semiconductor materials via molecular dynamics (by Nicholas Hines)
  • ./projects/MD_ThermalConduct_hines.jpg