
Aditya Deshpande
http://nanohub.org/members/136898

MD simulations of shock loading
11 Jun 2015  Tools  Contributor(s): edwin alberto antillon
Use MD simulation to study shocks in various materials including metals and energetics
http://nanohub.org/resources/mdshocks

Dec 07 2015
10th Symposium on Advanced Materials Science and Nanotechnology (SCiMAN10)
SCiMAN10 will be the tenth annual symposium organized by the Programa Institucional en Ciencia e Ingeniería de Materiales, PICIMA (Materials Science and Engineering...
http://nanohub.org/events/details/1392

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", Kenghua Lin, and Alejandro Strachan Physical...
http://nanohub.org/resources/22121

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...
http://nanohub.org/resources/21646

Anya Bouarab
http://nanohub.org/members/120180

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.
http://nanohub.org/resources/crackpropsim

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...
http://nanohub.org/resources/21949

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...
http://nanohub.org/resources/22025

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...
http://nanohub.org/resources/21952

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
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 the electronic structure and bonding in the O2 molecular. The...
http://nanohub.org/resources/21954

OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
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 the electronic structure of the oxygen atom. The tutorial shows...
http://nanohub.org/resources/21956

Gustavo Medeiros Azevedo
http://nanohub.org/members/117712

FranckCondon Overlap Integrals
29 May 2014  Downloads  Contributor(s): Bryan M. Wong
FranckCondon 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)].
http://nanohub.org/resources/21030

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 aminecured epoxies. We...
http://nanohub.org/resources/20312

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...
http://nanohub.org/answers/question/1319

Marco Marín Suárez
http://nanohub.org/members/98339

NanoPlasticity Lab
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
http://nanohub.org/resources/nanoplasticity

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
http://nanohub.org/wiki/MaterialScienceSimulationTools

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 compositionphase diagrams, compositions of the various components constitute, depending on how the...
http://nanohub.org/resources/19375