
Materials Science Modules with Molecular Dynamics
25 Nov 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech

Crystal Viewer Lab (New Interactive Front End)
16 Aug 2019   Contributor(s):: Daniel F Mejia, Gerhard Klimeck, Yuanchen Chu
Visualize and interact with various Crystalline Materials and all Bravais Lattices

Martensitic Transformations with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solidsolid phase transitions Compare different martensitic alloys,...

Melting with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to: Understand the process of melting at atomic scales Identify effects of surfaces and specimen size Describe differences...

Nanoscale Tensile Testing with Molecular Dynamics
21 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of singlecrystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in singlecrystal nanowires are formed and...

Dislocation Structure and Propagation with Molecular Dynamics
20 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.

Ductile and Brittle Failure in Metals with Molecular Dynamics
20 Feb 2019   Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...

Machine Learning for Materials Science: Part 1
09 Feb 2019   Contributor(s):: Juan Carlos Verduzco Gastelum, Alejandro Strachan, Saaketh Desai
Machine learning and data science tools applied to materials science

Learning Module: Band Structure for Pure and Doped Silicon
10 Dec 2018   Contributor(s):: Peilin Liao
In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...

TensorFlow Tutorials
03 Dec 2018   Contributor(s):: Juan Carlos Verduzco Gastelum, Saaketh Desai, Alejandro Strachan
Readytorun Jupyter notebooks for machine learning using Tensorflow and Keras

Surface Evolver GUI
12 Oct 2018   Contributor(s):: Kevin K Ngo, Lucas Darby Robinson, John Blendell, R. Edwin Garcia
A GUI for the Surface Evolver to simulate polycrystalline grain growth in thin films.

Fracture Behavior (with Cheese!)
21 Jun 2018   Contributor(s):: Jessica Anne Krogstad
This presentation introduces fracture behavior of materials with historical context. Several common fracture mechanisms are introduced in the context of fracture surfaces. We also provide examples of common testing configurations relevant to the companion lab...

Understanding Fracture Behavior in Materials Using Cheese
19 Jun 2018   Contributor(s):: Jessica Anne Krogstad, Nicole E JohnsonGlauch, 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 UrbanaChampaign. The learning objectives for this activity are: Students will compare and contrast different types of fracture behavior (ductile/brittle). Students...

Purdue ME 323
19 Mar 2018   Contributor(s):: Peter Kolis, Marisol Koslowski
Mechanics of Materials using Jupyter Notebooks

Understanding and Optimizing Exploratory Hydrothermal Reactions
22 Jan 2018   Contributor(s):: Alex Norquist
In this work, an alternative approach that uses machinelearning algorithms trained on reaction data to predict reaction outcomes for the crystallization of templated vanadium selenites is demonstrated. Archived ‘dark’ reactions, both failed and successful attempts at hydrothermal...

MSE educational tool: crystal structures, reciprocal lattice & symmetry
04 Jan 2018   Contributor(s):: Nolan Andrew Miller, Peilin Liao
Educational notebooks for studying crystal structures

MSE educational tool: visualization of stacking faults
28 Nov 2017   Contributor(s):: Peilin Liao
Visualize stacking faults in FCC and BCC crystals

MSE educational tool: elastic moduli calculations
22 Nov 2017   Contributor(s):: Peilin Liao
Illustrate how to calculate elastic constants for crystals

MSE educational tool: Xray diffraction (XRD) pattern
01 Sep 2017   Contributor(s):: Peilin Liao
XRD pattern for BCC and FCC metals

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...