Tags: materials science

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Materials science is the understanding and application of properties of matter. Materials science studies the connections between the structure of a material, its properties, methods of processing and performance for given applications.

Please see the nanoHUB Group Materials Science for highlighted materials science related items.

For educators please see the nanoHUB group MSE Instructional Exchange

For the latest tools that combine materials science with machine learning and data science see the nanoHUB group Data Science and Machine Learning

Presentation Materials (21-36 of 36)

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

    Presentation Materials | 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. [Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme

    Presentation Materials | 09 Oct 2014 | Contributor(s):: Atsushi Oshiyama

    I report on our efforts to perform large-scale total-energy electronic-structure calculations in the density-functional theory (DFT) that clarify atomic and electronic structures of nanometer-scale materials and structures. Calculations have been done by our newly developed real-space scheme...

  3. Buckypaper

    Presentation Materials | 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

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

    Presentation Materials | 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...

  5. Lecture 10: Non Equilibrium MD

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

    Topics:Calculating transport coefficientShear flowPerturbation methods

  6. Lecture 9: Dynamic Properties

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

    Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

  7. Lecture 8: Static Properties

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

    Topics:Thermodynamic propertiesEntropic propertiesStatic structure

  8. Lecture 7: Initialization and Equilibrium

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

    Topics:Initial positionsInitial velocitiesEvaluating equilibrium

  9. Lecture 6: Neighbor Lists

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

    Topics:Saving simulation timeVerlet listsCell lists

  10. Lecture 5: Boundary Conditions

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

    Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

  11. Lecture 4: Temperature Control

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

    Topics:Velocity scalingHeat bath/reservoirStochastic methods

  12. Lecture 3: Integration Algorithms

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

    Topics:General guidelinesVerlet algorithmPredictor-corrector methods

  13. Lecture 2: Potential Energy Functions

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

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

  14. Lecture 1: Basic Concepts

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

    Topics:What is MDNewton’s lawBasic concepts and terminology

  15. Misinterpreting X-Ray Diffraction Results

    5.0 out of 5 stars 

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

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

  16. Chemistry of Molecular Monolayers

    0.0 out of 5 stars 

    Presentation Materials | 09 Jul 2003 | Contributor(s):: David Allara

    Chemistry of Molecular Monolayers