
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 Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....

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 addition to reproducing the paper's results, users can run variations of the simulation to explore the...

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 single crystal along different directions and obtain c11, c12 and c44 elastic constants from the...

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 can visualize the atomic configuration as the temperature is increased and after melting. From the...

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 compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

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 tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...

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 how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...

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)].

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 construct an analytical approximation (i.e. a surrogate or emulator) of the simulations, treating the input...

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

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 composition may change, one or more axes of the diagram. In the subspace formed by only the composition...

[Illinois] American Vacuum Society (AVS) Prairie Chapter Symposium 2012
04 Jun 2013  Workshops  Contributor(s): NanoBio Node
The focus for the 2012 AVS Prairie Chapter meeting is Materials for Energy.

Buckypaper
17 Apr 2013  Presentation Materials  Contributor(s): shaheen goel
the presentation gives a basic idea about the buckypaper and give breif details about the synthesis properties and applications of buckypaper

MSE 597GM Lecture 25: Transport in Rechargeable Batteries V
05 Dec 2012  Online Presentations  Contributor(s): R. Edwin García

MSE 597GM Lecture 24: Transport in Rechargeable Batteries IV
05 Dec 2012  Online Presentations  Contributor(s): R. Edwin García

MSE 597GM Lecture 23: Transport in Rechargeable Batteries III
04 Dec 2012  Online Presentations  Contributor(s): R. Edwin García

MSE 597GM Project Feedback
28 Nov 2012  Online Presentations  Contributor(s): R. Edwin García

MSE 597GM Lecture 22: Transport in Rechargeable Batteries II
28 Nov 2012  Online Presentations  Contributor(s): R. Edwin García

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012  Online Presentations  Contributor(s): Elif Ertekin
Title: Advances in firstprinciples computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...