
AIDA: A tool for exhaustive enumeration of solutions to the quantized FrankBilby 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 FrankBilby equation for any interface between cubic crystals with a singleatom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...

Spin Transport Modeling Tool
21 Aug 2017   Contributor(s):: Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.

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...

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...

Comparing the Operation of pin vs. pn 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 pin or pn 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...

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...

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...

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012   Contributor(s):: Elif Ertekin
Title: Advances in firstprinciples 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...

nanoMATERIALS nanoscale heat transport
03 Nov 2010   Contributor(s):: KengHua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Nonequilibrium MD simulations of heat transport in nanomaterials

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations
18 Dec 2009   Contributor(s):: Alejandro Strachan
The main goal of this learning module is to introduce students to the atomiclevel 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...

NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology
13 May 2010   Contributor(s):: Mark Lundstrom
Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.

Computer in Science Engineering: featuring nanoHUB.org
20 Apr 2010 
The current issue of Computing in Science and Engineering focuses on cyberenabled nanotechnology, and nanoHUB.org is featured extensively throughout.

NCN Nanomaterials: Simulation Tools for Education
02 Jun 2009 