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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...
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Computational Nanoscience, Lecture 7: Monte Carlo Simulation Part I
15 Feb 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
The purpose of this lecture is to introduce Monte Carlo methods as a form of stochastic simulation. Some introductory examples of Monte Carlo methods are given, and a basic introduction to relevant concepts in statistical mechanics is presented. Students will be introduced to the Metropolis...
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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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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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From Semi-Classical to Quantum Transport Modeling: Particle-Based Device Simulations
10 Aug 2009 | | Contributor(s):: Dragica Vasileska
This set of powerpoint slides series provides insight on what are the tools available for modeling devices that behave either classically or quantum-mechanically. An in-depth description is provided to the approaches with emphasis on the advantages and disadvantages of each approach. Conclusions...
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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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MOSFET Design Simulation I (Instructor Copy)
07 Mar 2012 | | Contributor(s):: Stella Quinones, Jose Valdez
A series of homework assignments were created to introduce senior level undergraduate Electrical and Computer Engineering students to the design of MOSFETs by combining calculations of MOSFET related design parameters for a set of doping and oxide thickness values with the analysis of MOSFET...
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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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Nanotechnology Animation Gallery
22 Apr 2010 | | Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
Animations and visualization are generated with various nanoHUB.org tools to enable insight into nanotechnology and nanoscience. Click on image for detailed description and larger image download. Additional animations are also...
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OOMMF FTUG: Object Oriented MicroMagnetic Framework First Time User's Guide
24 Mar 2016 | | Contributor(s):: Tanya Faltens
*** This OOMMF FTUG updated on 5/25/2020 to include information about the newly included text editor and accessing files using sftp *** OOMMF is the Object Oriented MicroMagnetic Framework, which is a powerful research-grade simulation tool for modeling the response of materials to applied...
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Resonant Tunneling Diode Simulation with NEGF: First-Time User Guide
01 Jun 2009 | | Contributor(s):: Samarth Agarwal, Gerhard Klimeck
This first-time user guide for Resonant Tunneling Diode Simulation with NEGF provides some fundamental concepts regarding RTDs along with details on how device geometry and simulation parameters influence current and charge distribution inside the device.NCN@Purdue
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Theoretical Analysis of Gold Nanoparticles
06 May 2009 | | Contributor(s):: Jon Camden, George C. Schatz, Baudilio Tejerina
All physical and chemical properties are size dependent, and the properties of materials on the nanosize scale have important consequences in wide ranging fields. Exploiting nanoscale behavior will eventually lead scientists to develop devices that can selectively attack diseased cells, increase...
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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...