
Atomic Picture of Plastic Deformation in Metals: Overview Lecture
24 Jan 2010  Online Presentations  Contributor(s): Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:
 mechanical response of macroscopic polycrystalline metals during tensile tests
 molecular dynamics simulations of materials
 mechanical response of nanoscale, defectfree samples
This lecture is part of the learning module Atomic Picture of Plastic Deformation in Metals.

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
24 Jan 2010  Online Presentations  Contributor(s): Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nanoMaterials Simulation Toolkit.
This lecture is part of the learning module Atomic Picture of Plastic Deformation in Metals.

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.

First Principlesbased Atomistic and Mesoscale Modeling of Materials
01 Dec 2005  Online Presentations  Contributor(s): Alejandro Strachan
This tutorial will describe some of the most powerful and widely used techniques for materials modeling including i) first principles quantum mechanics (QM), ii) largescale molecular dynamics (MD) simulations and iii) mesoscale modeling, together with the strategies to bridge between them. These strategies are predictive, and useful for design and optimization of new materials or devices.

First PrinciplesBased Modeling of materials: Towards Computational Materials Design
20 Apr 2006  Online Presentations  Contributor(s): Alejandro Strachan
Molecular dynamics (MD) simulations with accurate, first principlesbased interatomic potentials is a powerful tool to uncover and characterize the molecularlevel mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to develop physicsbased, predictive materials models and may help guide the design of new materials and devices with improved properties.

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.

Introduction: molecular dynamics simulations
09 Jan 2008  Online Presentations  Contributor(s): Alejandro Strachan
This short presentation
will describe the idea behind MD simulations and demonstrate its use in
real applications.

Lecture 1: the theory behind molecular dynamics
09 Jan 2008  Online Presentations  Contributor(s): Alejandro Strachan
The first lecture will
provide a brief description of classical mechanics and statistical
mechanics necessary to understand the physics and approximations behind
MD and how to correctly interpret and analyze its results. The power,
range of applicability and limitations of MD will be discussed.

Lecture 2: total energy and force calculations
14 Jan 2008  Online Presentations  Contributor(s): Alejandro Strachan
This lecture will describe the various models
used to describe the interactions between atoms in a wide range of
materials including metals, ceramics and soft materials as well as new
recent advances like reactive force fields. The key physics of widely
used force fields will be described as well as their accuracy.

Lecture 3: simulation details and coarse grain approaches
09 Jan 2008  Online Presentations  Contributor(s): Alejandro Strachan
The last
presentation will describe simulation techniques to simulate materials
under isothermal and isobaric conditions. We will also describe coarse
grain or mesodynamical approaches (where mesoparticles describe groups
of atoms) focusing on recent advances in theory that enable
thermodynamically accurate simulations including the description of
quantum effects in the thermal properties of highfrequency vibrational
modes.

Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial
01 Feb 2007  Online Presentations  Contributor(s): Alejandro Strachan
Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomiclevel processes that govern materials behavior and is playing an important role in our understanding of the new phenomena that arises in nanoscale and nanostructured materials and result in their unique properties. This tutorial focuses on the atomic level mechanisms that govern the strength of materials and how they are affected by size and microstructure. In order to provide a handson experience we will introduce the use of the "nanoMATERIALS simulation toolkit'" a general purpose tool for the atomistic simulation of materials available at the nanoHUB. Users will use MD to characterize the deformation of metallic nanowires and analyze and visualize the results. We foresee that such simulations will help students and researchers interested in nanotechnology gain a more intuitive understanding of materials at atomic level.

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011  Online Presentations  Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.

MSE 597G Lecture 1: Classical Mechanics
11 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Basic physics: classical mechanics

MSE 597G Lecture 2: Statistical Mechanics I
11 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics.

MSE 597G Lecture 3: Statistical Mechanics II
14 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Interatomic potentials: pairwise potentials.

MSE 597G Lecture 5: Interatomic potentials II
13 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Embedded atom model for metals,
Three body terms for semiconductors: StillingerWeber,
Electrostatics and Covalent interactions.

MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Reactive force fields,
Parameterization of interatomic potentials

MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations
12 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
Thermostats and barostats,
Linear methods for energy and force calculations,
Coarse graining or mesodynamics,
Validation and Verification.

MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan

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.

nanoMaterials Simulation Toolkit Quick Demo
18 Oct 2008  Online Presentations  Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nanoMaterials Simulation Toolkit."

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.

Running MD on the nanoHUB: The nanoMATERIALS Simulation Toolkit
13 Nov 2008  Online Presentations  Contributor(s): Alejandro Strachan
A quick demostration of the nanoHUB tool: nanoMaterials Simulation Toolkit.

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.