Tags: computational materials science

All Categories (1-20 of 30)

  1. Ionization Potential of Small Molecules Using DFT

    27 Aug 2018 | | Contributor(s):: Alejandro Strachan

    Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate. 

  2. Rajan Khadka

    Bsc in Applied Physics, Kathmandu University, Dhulikhel, NepalMS in Material Science, Missouri State University, Springfield, Missouri

    https://nanohub.org/members/189499

  3. AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation

    08 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz

    We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...

  4. Phase Transforming Cellular Materials Simulator

    07 Jun 2017 | | Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri

    The tool will predict mechanical behavior of PXCMs given the the response of the unit cell

  5. Spin Transport Modeling Tool

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

    Calculates spin transport parameters in nanoscale metallic interconnects.

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

    22 Aug 2017 | | 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 a function of position, along with the gand structure with and without applied bias, will be...

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

    22 Aug 2017 | | 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, and calculating the associated energies, the equilibirum structure can be found. Users are...

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

    22 Aug 2017 | | 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 Server to select a path through the Brillouin zone for each structure.This activity is adapted from an...

  9. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    22 Aug 2017 | | 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 and the assignment are included.Learning outcomes:Get familiar with SIESTA tool and activation...

  10. Mujan Seif

    https://nanohub.org/members/172343

  11. Michael Worku

    https://nanohub.org/members/150665

  12. Nithin Mathew

    https://nanohub.org/members/125931

  13. 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...

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

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

    10 Mar 2014 | | 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 delivery device.Disciplinary Goals: Understand mass transport in 1D and 3D, effects of boundary...

  15. Rajesh Jha

    https://nanohub.org/members/94783

  16. 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...

    https://nanohub.org/members/90088

  17. Majid Mortazavi

    https://nanohub.org/members/89172

  18. Jingtian Fang

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

    https://nanohub.org/members/73585

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

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

    Title: Advances in first-principles computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...

  20. 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- - - -...

    https://nanohub.org/members/58719