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Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010 | | Contributor(s):: Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...
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Chemical and Physical Properties of Endohedrally Doped Nanodiamonds
09 Nov 2022 | | Contributor(s):: Tomekia Simeon
The semiempirical electronic structure Parametric Method 3 (PM3) at the nanoHUB.org website is introduced to the student in this assignment. In particular, this semiempirical method is applied to study dopant semiconductor materials intercalated in two types of nanodiamond (ND) complexes:...
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Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS
23 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...
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Computer Modeling Module: Chemical Reaction Simulation using SIESTA
23 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...
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nanoHUB Simulation Activity - Orientations of Common Single Crystal Substrates
07 Jun 2016 | | Contributor(s):: Tanya Faltens
NEW Version 2! (10/17/16) Now includes a link to the saved set of simulations, that can be shared instantly with any nanoHUB user. Other minor edits to update the activity and fix errors. In this activity, you will use Crystal Viewer to create crystal structures with surfaces that are...
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Solar Cells Operation and Modeling
19 Jul 2010 | | Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This set of slides decribes the basic principles of operation of various generations on solar cells with emphasis to single crystalline solar cells. Next, semiconductor equations that describe the operation of a solar cell under simplified conditions is given. Finally, modeling of single junction...
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Take the nanoHUB Carbon Nanotube Dance Challenge!
23 Jul 2018 | | Contributor(s):: Tanya Faltens
This teaching resource provides background information on Carbon Nanotubes (CNTs), as well as instructions for simulating different chirality CNTs and interpreting the results.
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Uncertainty Quantification Tutorial using Jupyter Notebooks
02 Oct 2018 | | Contributor(s):: Ilias Bilionis
Increasing modeling detail is not necessarily correlated with increasing predictive ability. Setting modeling and numerical discretization errors aside, the more detailed a model gets, the larger the number of parameters required to accurately specify its initial/boundary conditions,...
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Understanding Fracture Behavior in Materials Using Cheese
19 Jun 2018 | | Contributor(s):: Jessica Anne Krogstad, Nicole E Johnson-Glauch, Kaitlin Tyler, Rachael Mansbach, Andrew Ferguson
This is a resource from the Girls Learning About Materials (GLAM) outreach camp run at the University of Illinois at Urbana-Champaign. The learning objectives for this activity are: Students will compare and contrast different types of fracture behavior (ductile/brittle). Students...
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Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
23 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...
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Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
23 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...