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AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation
08 Jan 2018 | Downloads | 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...
Spin Transport Modeling Tool
25 Aug 2017 | Tools | Contributor(s): Onur Dincer, Azad Naeemi
Calculates spin transport parameters in nanoscale metallic interconnects.
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...
Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
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,...
Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
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...
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...
Jan 02 2015
NCN (nanoHUB) Summer Undergraduate Research Fellowship Applications
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...
Sai Kiranmayee Samudrala
[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...
nanoMATERIALS nanoscale heat transport
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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