Tags: computational materials science

All Categories (1-20 of 26)

  1. Spin Transport Modeling Tool

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

    Calculates spin transport parameters in nanoscale metallic interconnects.

    http://nanohub.org/resources/spintransport

  2. 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...

    http://nanohub.org/resources/27113

  3. 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,...

    http://nanohub.org/resources/27109

  4. 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...

    http://nanohub.org/resources/27111

  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...

    http://nanohub.org/resources/27120

  6. Mujan Seif

    http://nanohub.org/members/172343

  7. Michael Worku

    http://nanohub.org/members/150665

  8. Nithin Mathew

    http://nanohub.org/members/125931

  9. Jan 02 2015

    NCN (nanoHUB) Summer Undergraduate Research Fellowship Applications

    Applications are now being accepted for the NCN SURF program. Please visit the group page for more information and the link to the application site, on the main Purdue SURF page. This opportunity...

    http://nanohub.org/events/details/1108

  10. 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...

    http://nanohub.org/resources/20574

  11. Rajesh Jha

    http://nanohub.org/members/94783

  12. Sai Kiranmayee Samudrala

    Kiran is a post-doc from Georgia Tech. She obtained her PhD from Iowa State University. She focuses on building computational models with research interests in applied mathematics (Differential...

    http://nanohub.org/members/90088

  13. Majid Mortazavi

    http://nanohub.org/members/89172

  14. Jingtian Fang

    Huazhong University of Science & Technology 09/2007-06/2012Bachelor Degree of EngineeringMaterials Processing & control

    http://nanohub.org/members/73585

  15. [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...

    http://nanohub.org/resources/15919

  16. Dierk Raabe

    PROFESSIONAL SKETCHPROF. DIERK RAABEDepartment of Microstructure Physics and Alloy DesignMax-Planck-Institut fuer EisenforschungFax: ++49 –(0)211-6792-278E-mail: d.raabe@mpie.dewww.mpie.de- - - -...

    http://nanohub.org/members/58719

  17. Nirpendra Singh

    http://nanohub.org/members/58636

  18. 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

    http://nanohub.org/resources/nmstthermal

  19. Chandra Veer Singh

    http://nanohub.org/members/56131

  20. 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...

    http://nanohub.org/resources/8037