Tags: computational materials science

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Computational materials science is the application of computational methods alone or in conjunction with experimental techniques to discover new materials and investigate existing materials such as: metals, ceramics, composites, semiconductors, nanostructures, 2D materials, metamaterials, polymers, liquid crystals, surfactants, emulsions, polymer nanocomposites, nanocrystal superlattices and nanoparticles.

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  1. Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

    Courses | 01 Jun 2011 | Contributor(s):: Alejandro Strachan

    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 understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

  2. D Ray Johnson

    Retired from ORNL Materials Science and Technology Division after 37 years.

    https://nanohub.org/members/54782

  3. Additional Tutorials on Selected Topics in Nanotechnology

    Workshops | 29 Mar 2011 | Contributor(s):: Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

  4. NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology

    Online Presentations | 10 Feb 2011 | Contributor(s):: Mark Lundstrom

    Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.

  5. Nanowire Tensile Deformation Lab

    Tools | 17 Aug 2010 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman

    Simulates tensile deformation of a copper nanowire

  6. Berkeley GW

    Tools | 27 Sep 2009 | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton

    This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation

  7. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    Workshops | 20 Apr 2010

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

  8. Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

    Courses | 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.

  9. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    Online Presentations | 09 Sep 2010 | Contributor(s):: Umesh V. Waghmare

  10. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    Online Presentations | 09 Sep 2010 | Contributor(s):: Umesh V. Waghmare

    This lecture provides 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.Outline:Phonons, soft...

  11. Polymer Modeler

    Tools | 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

  12. DFT calculations with Quantum ESPRESSO

    Tools | 07 Jul 2010 | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

    DFT calculations of molecules and solids

  13. Goranka Bilalbegovic

    https://nanohub.org/members/45672

  14. books on computational material science

    Q&A|Closed | Responses: 5

    which book is good for computational material science? Kindly suggest me which are all to be referred for computational material science.

    https://nanohub.org/answers/question/569

  15. Computer in Science Engineering: featuring nanoHUB.org

    Papers | 20 Apr 2010

    The current issue of Computing in Science and Engineering focuses on cyber-enabled nanotechnology, and nanoHUB.org is featured extensively throughout.

  16. Learning Module: Atomic Picture of Plastic Deformation in Metals

    Wiki

    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...

    https://nanohub.org/wiki/LearningModulePlasticityMD

  17. nanoMATERIALS SeqQuest DFT

    Tools | 04 Feb 2008 | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

  18. The Virtual Kinetics of Materials Laboratory

    Tools | 09 Sep 2009 | Contributor(s):: Alex Bartol, Edwin Garcia, David R. Ely, Jon Guyer, Jarrod Lund, Surya Mitra Ayalasomayajula

    web interface to develop, modify, and execute FiPy, Gibbs, and other python-based applications

  19. MIT Tools for Energy Conversion and Storage

    Tools | 13 Sep 2009 | Contributor(s):: Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner

    Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials

  20. SIESTA

    Tools | 05 Mar 2008 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton

    Use SIESTA to perform electronic structure calculations