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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 …
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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.
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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 …
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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 …
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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.
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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 …
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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 …
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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 …
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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 …
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MSE 597G Lecture 1: Classical Mechanics
11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Basic physics: classical mechanics.
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MSE 597G Lecture 2: Statistical Mechanics I
11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics.
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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.
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MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Interatomic potentials: pairwise potentials.
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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.
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MSE 597G Lecture 6: Interatomic potentials III
12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Reactive force fields,
Parameterization of interatomic potentials
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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.
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MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
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nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
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Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.
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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 many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.
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Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture introduces the concept of molecular dynamics
(MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
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Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan
A full course, "Introduction to Uncertainty Quantification" is offered on memsHUB.org.
ME597/AAE590: Introduction to Uncertainty Quantification
NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems (PRISM)
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Welcoming Remarks
24 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Opening remarks for the Purdue School on High Performance and Parallel Computing.
