Tags: materials science

Presentation Materials (1-14 of 14)

  1. Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning

    18 Mar 2015 | | Contributor(s):: Alejandro Strachan

    The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB.  In addition to reproducing the paper's results, users can run variations of the simulation to explore the...

  2. Buckypaper

    17 Apr 2013 | | Contributor(s):: shaheen goel

    the presentation gives a basic idea about the buckypaper and give breif details about the synthesis properties and applications of buckypaper

  3. Changes of Structural and Hydrogen Desorption Properties of MgH2 Indused by Ion Irradiation

    17 Jan 2012 | | Contributor(s):: Sandra Kurko

    Changes in structural and hydrogen desorption properties of MgH2 iduced by ion irradiation have been investigated. MgH2 powder samples have been irradiated with 45 keV B3+ and 120 keV Ar8+ions, with ion fluence 1015 ions/cm2. The effects of ion irradiation are estimated by numerical calculations...

  4. Lecture 10: Non Equilibrium MD

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Calculating transport coefficientShear flowPerturbation methods

  5. Lecture 9: Dynamic Properties

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

  6. Lecture 8: Static Properties

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Thermodynamic propertiesEntropic propertiesStatic structure

  7. Lecture 7: Initialization and Equilibrium

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Initial positionsInitial velocitiesEvaluating equilibrium

  8. Lecture 6: Neighbor Lists

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Saving simulation timeVerlet listsCell lists

  9. Lecture 5: Boundary Conditions

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

  10. Lecture 4: Temperature Control

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Velocity scalingHeat bath/reservoirStochastic methods

  11. Lecture 3: Integration Algorithms

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:General guidelinesVerlet algorithmPredictor-corrector methods

  12. Lecture 2: Potential Energy Functions

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)

  13. Lecture 1: Basic Concepts

    05 Jan 2010 | | Contributor(s):: Ashlie Martini

    Topics:What is MDNewton’s lawBasic concepts and terminology

  14. Misinterpreting X-Ray Diffraction Results

    03 Dec 2008 | | Contributor(s):: Thomas Key

    Common mistakes and misinterpretations associated with the collection and interpretation of x-ray diffraction data.