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nanoMATERIALS nanoscale heat transport
Tools | 03 Nov 2010 | 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
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MiniMol: Minimal Molecular Simulation Tool
Tools | 18 Mar 2011 | Contributor(s):: Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.
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Brillouin Zone Viewer
Tools | 25 Jan 2011 | Contributor(s):: Prasad Sarangapani, Arun Goud Akkala, Sebastian Steiger, Hong-Hyun Park, Yosef Borga, Tillmann Christoph Kubis, Michael Povolotskyi, Gerhard Klimeck
Visualize Brillouin zones of different crystals and different unit cells
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Crack Propagation Lab
Tools | 06 Dec 2010 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman
Models supersonic crack propagation in a 2D triangular lattice
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Nanowire Tensile Deformation Lab
Tools | 17 Aug 2010 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman
Simulates tensile deformation of a copper nanowire
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Berkeley GW
Tools | 27 Sep 2009 | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
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MSE 405 Physics of Solids
Courses | 29 Nov 2010 | Contributor(s):: Mark C. Hersam
Introduction to quantum mechanics and solid state physics. Specific topics include free electron behavior, potential energy wells and barriers, energy band theory, phonons, and electrical properties of metals and semiconductors. This course develops many concepts of fundamental interest to...
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Amorphous Silicon Generator
Tools | 21 Oct 2010 | Contributor(s):: Eric Carl Johlin, Lucas Wagner, Jeffrey C Grossman, Justin Riley, David Strubbe, Vardhan Solanki
a-Si:H Generator
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Polymer Modeler
Tools | 28 Jun 2010 | Contributor(s):: Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties
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DFT calculations with Quantum ESPRESSO
Tools | 07 Jul 2010 | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids
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Gibbs
Tools | 29 Aug 2009 | Contributor(s):: Thomas Cool, R. Edwin Garcia, Alex Bartol, Jarrod Lund
Python-based libraries for the calculation of phase diagrams and thermodynamic properties
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nanoMATERIALS SeqQuest DFT
Tools | 04 Feb 2008 | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
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Atomic Picture of Plastic Deformation in Metals: Overview Lecture
Online Presentations | 18 Dec 2009 | Contributor(s):: Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:mechanical response of macroscopic polycrystalline metals during tensile testsmolecular dynamics simulations of materialsmechanical...
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Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
Online Presentations | 18 Dec 2009 | Contributor(s):: Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nano-Materials Simulation Toolkit. This lecture is part of the learning module Atomic Picture of Plastic...
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Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
Teaching Materials | 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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The Virtual Kinetics of Materials Laboratory
Tools | 09 Sep 2009 | Contributor(s):: Alex Bartol, Edwin Garcia, David R. Ely, Jon Guyer, Jarrod Lund, Surya Mitra Ayalasomayajula
web interface to develop, modify, and execute FiPy, Gibbs, and other python-based applications
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MIT Tools for Energy Conversion and Storage
Tools | 13 Sep 2009 | Contributor(s):: Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner
Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials
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Micro-Mechanics Simulation Tool: Thin film
Tools | 24 Jun 2008 | Contributor(s):: Sowmya Ramarapu, Soumava Bera, Lei Cao, Marisol Koslowski, Lei Lei, Efosa Ogiesoba, Andrew Robison, Ruixuan Ren, Nikolaus Utomo, Yuesong Xie
This tool simulates a threading dislocation evolving in a passivated thin film
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SIESTA
Tools | 05 Mar 2008 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Joe Ringgenberg, daniel richards, Alexander S McLeod, Eric Isaacs, Jeffrey B. Neaton
Use SIESTA to perform electronic structure calculations
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ABINIT: First-Time User Guide
Teaching Materials | 09 Jun 2009 | Contributor(s):: Benjamin P Haley
This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...