Tags: computational materials science

Resources (1-12 of 12)

  1. Spin Transport Modeling Tool

    25 Aug 2017 | Tools | Contributor(s): Onur Dincer, Azad Naeemi

    Calculate spin transport parameters in nanoscale metallic interconnects.

    https://nanohub.org/resources/spintransport

  2. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure,...

    https://nanohub.org/resources/27109

  3. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic...

    https://nanohub.org/resources/27111

  4. Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS

    23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois

    In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different p-i-n or p-n diode structures.  Plots of hole concentration and electric field as...

    https://nanohub.org/resources/27113

  5. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    23 Aug 2017 | Teaching Materials | Contributor(s): Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders...

    https://nanohub.org/resources/27120

  6. mage:ic:kinetics1 - Diffusion in 1D and 3D

    10 Mar 2014 | Teaching Materials | Contributor(s): Michael L. Falk

    This module guides students through two analyses of diffusion problems using the COMSOL finite element software. Students are then asked to use what they have learned to guide the design of a drug...

    https://nanohub.org/resources/20574

  7. [Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

    20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

    Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new...

    https://nanohub.org/resources/15919

  8. nanoMATERIALS nanoscale heat transport

    31 Aug 2011 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu

    Non-equilibrium MD simulations of heat transport in nano-materials

    https://nanohub.org/resources/nmstthermal

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

    01 Jun 2011 | Courses | 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...

    https://nanohub.org/resources/8037

  10. NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology

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

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

    https://nanohub.org/resources/8996

  11. Computer in Science Engineering: featuring nanoHUB.org

    22 Apr 2010 | Papers

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

    https://nanohub.org/resources/8881

  12. NCN Nanomaterials: Simulation Tools for Education

    02 Jun 2009 | Series

    https://nanohub.org/resources/6809