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Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.
Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II
28 Jun 2010 | | Contributor(s):: Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties
Ripples and Warping of Graphene: A Theoretical Study
19 May 2010 | | Contributor(s):: Umesh V. Waghmare
We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...
09 Nov 2009 | | Contributor(s):: Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stick-slip friction
Learning Module: Atomic Picture of Plastic Deformation in Metals
The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...
Atomic Picture of Plastic Deformation in Metals: Overview Lecture
18 Dec 2009 | | Contributor(s):: Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:mechanical response of macroscopic polycrystalline metals during tensile tests molecular dynamics simulations of materialsmechanical...
Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nano-Materials Simulation Toolkit.This lecture is part of the learning module Atomic Picture of Plastic...
Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010 | | Contributor(s):: Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...
Lecture 10: Non Equilibrium MD
05 Jan 2010 | | Contributor(s):: Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods
Lecture 9: Dynamic Properties
Topics:Time correlation functionsEinstein relationsGreen-Kubo relations
Lecture 8: Static Properties
Topics:Thermodynamic propertiesEntropic propertiesStatic structure
Lecture 7: Initialization and Equilibrium
Topics:Initial positionsInitial velocitiesEvaluating equilibrium
Lecture 6: Neighbor Lists
Topics:Saving simulation timeVerlet listsCell lists
Lecture 5: Boundary Conditions
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance
Lecture 4: Temperature Control
Topics:Velocity scalingHeat bath/reservoirStochastic methods
Lecture 3: Integration Algorithms
Topics:General guidelinesVerlet algorithmPredictor-corrector methods
Lecture 2: Potential Energy Functions
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
13 Nov 2009 | | Contributor(s):: Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology