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 atomic-level 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 …

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 …

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 nano-Materials Simulation Toolkit.

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.

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

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

First Principles-based 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) large-scale molecular dynamics (MD) simulations and iii) mesoscale modeling, together with the strategies to bridge between them. These …

First Principles-Based Modeling of materials: Towards Computational Materials Design

20 Apr 2006 | Online Presentations | Contributor(s): Alejandro Strachan

Molecular dynamics (MD) simulations with accurate, first principles-based interatomic potentials is a powerful tool to uncover and characterize the molecular-level mechanisms that govern the chemical, mechanical and optical properties of materials. Such fundamental understanding is critical to …

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 …

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 …

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 …

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 principles-based interatomic potentials significantly …

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, atomic-level 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 …

MSE 597G An Introduction to Molecular Dynamics

13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS simulation …

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: Stillinger-Weber, 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

nano-Materials Simulation Toolkit

08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri

Molecular Dynamics simulations of nano-materials