
Predictive Simulations of Materials and Devices with Quantified Uncertainties
11 Feb 2016  Online Presentations  Contributor(s): Alejandro Strachan
Department of Chemistry

nanoHUB: Cloud Scientific Computing in Materials Education and Research
22 Jan 2016  Online Presentations  Contributor(s): Alejandro Strachan
nanoHUB’s cyberinfrastructure empowers simulation tool developers to make their codes universally accessible and useful via cloud computing and empowers users who can run hundreds of tools using a webbrowser or tablet, free of charge, and without the need to download or install any software nor to provide compute cycles.

Molecular Exploration Tool
01 Aug 2014  Tools  Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.

Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015  Teaching Materials  Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with molecular dynamics (MD) simulations, the goal is to help students understand the relationship between macroscopic plastic behavior and the underlying atomiclevel mechanisms that involve dislocation...

MultiScale Quantum Simulations of Conductive Bridging RAM
02 Nov 2015  Online Presentations  Contributor(s): Michael Povolotskyi, nicolas onofrio, David M Guzman, Alejandro Strachan, Gerhard Klimeck
IWCE 2015 presentation.

ab initio simulations with ORCA
28 Jul 2015  Tools  Contributor(s): nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems

Nanomaterial Mechanics Explorer
30 Jun 2015  Tools  Contributor(s): Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Sam Reeve, Kiettipong Banlusan, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions

DFT Material Properties Simulator
21 Jul 2015  Tools  Contributor(s): Usama Kamran, David M Guzman, Alejandro Strachan
Compute electronic and mechanical properties of materials from DFT calculations with 1Click

Introduction to Molecular Dynamics
21 Apr 2015  Online Presentations  Contributor(s): Alejandro Strachan
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015  Online Presentations  Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

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. Here is the paper abstract.
We compute the thermal conductivity of superlattice (SL) thin films and nanowires for various SL periods and total specimen lengths using nonequilibrium molecular...

Reproducing results from "PUQ: a code for nonintrusive uncertainty propagation in computer simulations"
27 Mar 2015  Papers  Contributor(s): Martin Hunt, Marisol Koslowski, Alejandro Strachan
In this document we use the nanoPLASTICITY in nanoHUB to reproduce results of the paper "PUQ: a code for nonintrusive uncertainty propagation in computer simulations" to be published in Computer Physics Communications. The paper abstract follows.
We present a software package for the nonintrusive propagation of uncertainties in input parameters though computer simulation codes or mathematical models and associated analysis; we demonstrate its use to drive micromechanical...

Tensile Testing of Nanoscale and Macroscale Metal Samples
25 Mar 2015  Teaching Materials  Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with molecular dynamics (MD) simulations, the goal is to help students understand the relationship between macroscopic plastic behavior and the underlying atomiclevel mechanisms that involve dislocation...

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 physics and conduct their own research. Hegde, G., Strachan, A., & Klimeck, G. (2011). Role of surface orientation on atomic layer deposited Al2O3/GaAs interface structure and...

Uso de simulaciones en investigación y educación en ciencia e ingeniería
17 Mar 2015  Online Presentations  Contributor(s): Alejandro Strachan
En una colaboración entre la Escuela de Ingeniería de EAFIT, el Centro de Computación Científica Apolo y Proyecto 50, recibimos a Alejandro Strachan, profesor de la Universidad de Purdue, quien nos dio la oportunidad de reflexionar sobre qué es una simulación y el impacto que ha tenido en la ingeniería. Además, se presentarán algunos usos del NanoHUB en educación e investigación, así como ejemplos sobre simulaciones que podemos realizar hoy en día.

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 stressstrain relationships.

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 results of the simulation you can obtain the melting temperature and the heat of fusion.

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 strength.
Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate.

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 spin 1 (triplet state) and spin 0 (singlet). Students will find out which of the two cases is lower in energy and discuss exchange energy.
Disclaimer: While very powerful, DFT makes well know...

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 energy.
Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate.

Creep deformation in RFMEMS
15 Jan 2015  Tools  Contributor(s): Marisol Koslowski, Alejandro Strachan, Gabriela Venturini, Diego Fernando Cifuentes Pardo, Guillermo Andres Roman
Simulates creep deformation in fixed  fixed beam MEMS model

Gaussian process regression in 1D
26 Nov 2014  Tools  Contributor(s): Ilias Bilionis, Alejandro Strachan, Benjamin P Haley, Martin Hunt, Rohit Kaushal Tripathy, Sam Reeve
Use Gaussian processes to represent xy data

Continuous casting of weld filler wire
23 Oct 2014  Tools  Contributor(s): Kyle Fezi, Martin Hunt, Matthew John M. Krane, Benjamin P Haley, Alejandro Strachan
The steady state solidification of continuous casting of weld filler wire is predicted using a 1D finite volume method.

CoarseGrained Model of RF MEMS Device
22 Aug 2014  Tools  Contributor(s): Alina Alexeenko, Guoheng Chen, Derrick Kearney, Michael McLennan, Venkattraman Ayyaswamy, Gabriela Venturini, Alejandro Strachan
Dynamic model of RF MEMS Device under external loads and damping.