
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

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations
01 Jun 2011  Courses  Contributor(s): Alejandro Strachan
The main goal of this learning module is to introduce students to the atomiclevel processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. The module consists of: i) Two introductory lectures (50 minutes each) available online as audiovisual presentations and, ii) Handson lab involving online molecular dynamics (MD) simulations via nanoHUB.org.

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010  Teaching Materials  Contributor(s): Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...

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 Material Science
03 Nov 2011  Courses  Contributor(s): Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

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.

Bio Composite Simulator
13 Oct 2011  Tools  Contributor(s): Sebastian Lee, Pablo Daniel Zavattieri, Alejandro Strachan
Simulation mechanical response of bio composites using rigid particles

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.

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.

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.

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

Designing meaningful MD simulations: The lithiation of Silicon
25 Mar 2014  Presentation Materials  Contributor(s): Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

DFT calculations with Quantum ESPRESSO
07 Jul 2010  Tools  Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids

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

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.

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

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.

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.

Lectures on Molecular Dynamics Modeling of Materials
09 Jan 2008  Courses  Contributor(s): Alejandro Strachan
Molecular dynamics simulations are playing an increasingly important
role in many areas of science and engineering, from biology and pharmacy
to nanoelectronics and structural materials. Recent breakthroughs in
methodologies and in first principlesbased interatomic potentials
significantly increased the range of applicability of MD and the
accuracy of its predictions even for new materials not yet fabricated or
synthesized. Such predictive power indicates that MD has the potential
to play a key role in guiding the design and optimization of new
materials with improved properties tailored for specific applications.
The goal of this short course is to provide an introduction to the
theory behind MD simulations, describe some of the most exciting recent
developments in the field and exemplify its use in various applications.
The short course consists of a brief introduction and three lectures.