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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
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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
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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, solid-solid phase transitions Compare different martensitic alloys,...
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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...
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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 single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in single-crystal nanowires are formed and...
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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.
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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...
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TensorFlow Tutorials
03 Dec 2018 | | Contributor(s):: Juan Carlos Verduzco Gastelum, Saaketh Desai, Alejandro Strachan
Ready-to-run Jupyter notebooks for machine learning using Tensorflow and Keras
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Surface Evolver GUI
12 Oct 2018 | | Contributor(s):: Kevin K Ngo, Lucas Darby Robinson, John Blendell
A GUI for the Surface Evolver to simulate polycrystalline grain growth in thin films.
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Purdue ME 323
19 Mar 2018 | | Contributor(s):: Peter Kolis, Marisol Koslowski
Mechanics of Materials using Jupyter Notebooks
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OpenKIM Explorer
09 Jun 2015 | | Contributor(s):: Dan Karls, Benjamin P Haley, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Run interatomic potentials from the OpenKIM Repository in LAMMPS
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Exploring Materials Properties with Nanomaterial Mechanics Explorer Structure Files
24 Mar 2016 | | Contributor(s):: Tanya Faltens
This document describes how to generate and download simulation output files from the Nanomaterial Mechanics Explorer on nanoHUB and view them locally using OVITO. This can be particularly useful for more advanced manipulations of the trajectory files, and for sharing files with others, such...
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Uncertainty Quantification in Materials Modeling: Topics on Uncertainty Quantification
21 Mar 2016 | | Contributor(s):: Alejandro Strachan
This is the seminar portion of the NCN and NEEDS 2015 Summer School consisting of presentations related to uncertainty quantification.
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Polymer Synthesis and Characterization in the Cloud: a nanoHUB Classroom Experience
22 Jan 2016 | | Contributor(s):: Coray Colina
In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum methods were studied and applied to relevant materials problems. Students were able to build and...
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Molecular Exploration Tool
01 Aug 2014 | | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.
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Grain Boundary Diffusion Calculator
25 Sep 2015 |
Calculates the effective diffusivity in a grain boundary network with two types of randomly distributed grain boundaries.
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ab initio simulations with ORCA
28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
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Nanomaterial Mechanics Explorer
30 Jun 2015 | | Contributor(s):: Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
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nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina
Simulated polymerization, equilibration, and characterization of molecular models
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MSE 498: Computational Materials Science and Engineering
29 Mar 2015 | | Contributor(s):: Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g.,...