Tags: materials science

Presentation Materials (1-15 of 15)

  1. 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

  2. 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...

  3. Lecture 10: Non Equilibrium MD

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

    Topics:Calculating transport coefficientShear flowPerturbation methods

  4. Lecture 1: Basic Concepts

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

    Topics:What is MDNewton’s lawBasic concepts and terminology

  5. Lecture 2: Potential Energy Functions

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

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

  6. Lecture 3: Integration Algorithms

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

    Topics:General guidelinesVerlet algorithmPredictor-corrector methods

  7. Lecture 4: Temperature Control

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

    Topics:Velocity scalingHeat bath/reservoirStochastic methods

  8. Lecture 5: Boundary Conditions

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

    Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

  9. Lecture 6: Neighbor Lists

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

    Topics:Saving simulation timeVerlet listsCell lists

  10. Lecture 7: Initialization and Equilibrium

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

    Topics:Initial positionsInitial velocitiesEvaluating equilibrium

  11. Lecture 8: Static Properties

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

    Topics:Thermodynamic propertiesEntropic propertiesStatic structure

  12. Lecture 9: Dynamic Properties

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

    Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

  13. 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.

  14. Phase Transforming Cellular Materials (Spherical Shells)

    27 Aug 2018 | | Contributor(s):: Valeria Grillo, ASHLEY MIN, Gavin Carter, Yunlan Zhang, Kristiaan William Hector, David Restrepo Arango, Chidubem Nuela Enebechi, Pablo Daniel Zavattieri, Nilesh Mankame

    “Phase transforming cellular materials (PXCMs) are a class of materials whose unit cells exhibit multiple configurations (metastable or bistable) [1]. The geometrical structure of the PXCM can change to increase the energy absorbed. The hysteretic nature of the PXCM makes the potential...

  15. 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...