Modeling of Nanoscale Material Systems
Course Objective: To offer a basic understanding of the structure, stability and functional characteristics of nanoscale materials and connection of this theory to physically based models and multiple scales (atomic, mesoscale, continuum). Primary emphasis will be on solid-state nanoscale materials such as quantum dots and thin films. The course will consist of lecture-type presentations on theoretical developments in the areas of synthesis, structure, and properties followed by guided hands-on investigation of specific application examples, culminating with an extensive individual project in one of the course topic areas. Computational tools which will be explored include density functional theory (DFT), molecular dynamics (MD), and kinetic Monte Carlo (kMC).
Prerequisites: Exposure to basic statistical thermodynamics (e.g., PHYS 224, PHYS 328, PHYS 524, MSE 321, MSE 525, EE 528, Chem E 326, Chem E 525, ME 521, or CHEM 456) and introductory quantum mechanics (e.g., PHYS 225, Phys 315, PHYS 324, MSE 351, EE 482, MSE 565, EE 531, ME 522, or CHEM 455).
KLMC Simulation of 40nm MOSFET
Instructor: Scott Dunham
Listing: UW EE 539B (Electrical Engineering, Topics in Solid State "Nanotechnology Modeling")
Time/Location: T/Th 4:30-6:20pm, Art Building 004
Readings: papers from literature plus course notes.
Multiscale Modeling Notes Molecular Simulation Modules LAMMPS Molecular Dynamics Simulator A Molecular Dynamics Primer, F. Ercolessi MD Slides 1 from A. Voter MD Slides 2 from A. Voter MD Slides 3 from A. Voter MD Slides 4 from A. Voter Molecular Dynamics Slides, Yoon and Dunham Atomistic Simulations, Ceperly Open Courseware: Atomistic Modeling of Materials, Ceder, Marzani Ceder & Marzari DFT 1 Ceder & Marzari DFT 2 Ceder & Marzari DFT 3 Ceder & Marzari DFT 4 Ceder & Marzari DFT 5 Free Energy Calculations, A. Johansson Monte Carlo lecture notes, Belonoshko, Edholm and Wallin Lecture Slides on Statistical Mechanics for Molecular Dynamics Multiparticle Wavefunctions by M. Fowler Tutorial paper on DFT by G. Bertsch A Tutorial on DFT by Nogueira et al. (UW access only) Notes on DFT by M. Diebel VASP Users Manual VASP Workshop Documentation Notes on Calculating Equilibrium Defect Density KLMC Slides, Qin and Dunham KLMC Paper, Horsfield, Fujitani and Dunham Computational Nanoscience Do It Yourself Lecture Notes Manual for KLMC software LAMOCA Notes on Point Defects Notes on Solubility and Phase Separation Notes on Continuity (Reaction/Diffusion) Equations Transport Flux and Einstein Relation Generalized Continuum Modeling Notes on Moment-Based Precipitation ModelsStudent Evaluation (tentative): Quizzes covering reading material and course content (30%), Homework/lab reports (30%) Project (40%).
Example Assignments and Quizzes Assignment 1 Assignment 2 Assignment 3 Assignment 4 Example Quiz 1 Example Quiz 2Assignments: There will be biweekly assignments, combining homework and computer lab work.
Example MD simulation: Molecular dynamics simulation of epitaxial regrowth of Si