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MD simulations of shock loading
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11 Jun 2015 | Tools | Contributor(s): edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan
Use MD simulation to study shocks in various materials including metals and energetics
Dec 07 2015
10th Symposium on Advanced Materials Science and Nanotechnology (SCiMAN10)
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | Papers | Contributor(s): Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical...
Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
18 Mar 2015 | Presentation Materials | Contributor(s): Alejandro Strachan
The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB. In...
Crack Propagation Simulation
06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
Homework assignment: learning about elastic constants via molecular dynamics simulations
11 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan, David Ray Johnson
In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform a...
Melting via molecular dynamics simulations
10 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You...
OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
21 Feb 2015 | Teaching Materials | Contributor(s): Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to...
OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows...
Gustavo Medeiros Azevedo
Franck-Condon Overlap Integrals
29 May 2014 | Downloads | Contributor(s): Bryan M. Wong
Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].
IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014 | Online Presentations | Contributor(s): Paul N. Patrone
In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important amine-cured epoxies. We...
Is nanotechnology more Materials Science or Physics oriented?
Closed | Responses: 1
I want to pursue nanotechnology as a field of higher study. Would I be better off going for a Physics degree, or a Materials Science degree? As a bachelor’s student, are there any...
Marco Marín Suárez
02 Aug 2013 | Tools | Contributor(s): Martin Hunt, Lei Cao, Alejandro Strachan, Marisol Koslowski
A phase field approach to plastic deformation in nano crystalline materials
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
A Python code for material composition lines - composition line utility
11 Sep 2013 | Downloads | Contributor(s): Amritanshu Palaria
In material science and chemical thermodynamics, phase diagrams play an important role. In composition-phase diagrams, compositions of the various components constitute, depending on how the...