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Illinois PHYS 466, Lecture 5: Interatomic Potentials
18 Feb 2009 | Contributor(s):: David M. Ceperley
Interatomic Potentials Before we can start a simulation, we need the model! Interaction between atoms and molecules is determined by quantum mechanics But we don’t know V(R)!Content: The electronic-structure problem Born-Oppenheimer (1927) Approximation Semi-empirical potentials Atom-Atom...
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Illinois ECE 598EP Lecture 3.2 - Hot Chips: Electrons and Phonons
18 Feb 2009 | | Contributor(s):: Eric Pop, Omar N Sobh
Electrons and Phonons
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Illinois ECE 598EP Lecture 3.1 - Hot Chips: Electrons and Phonons
17 Feb 2009 | | Contributor(s):: Eric Pop, Omar N Sobh
Electrons and Phonons
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Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009 | | Contributor(s):: Klaus Schulten
Computational MicroscopeAll-atom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...
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Illinois PHYS 466, Lecture 4: Molecular Dynamics
05 Feb 2009 | | Contributor(s):: David M. Ceperley
Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Long-term stability of Verlet...
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Illinois ECE 598EP Hot Chips: Atoms to Heat Sinks
27 Jan 2009 | | Contributor(s):: Eric Pop
This course pursues a parallel treatment of electrical and thermal issues in modern nanoelectronics, from fundamentals to system-level issues. Topics include energy transfer through electrons and phonons, mobility and thermal conductivity, power dissipation in modern devices (CMOS, phase-change...
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Illinois ECE 598EP Lecture 1 - Hot Chips: Atoms to Heat Sinks
29 Jan 2009 | | Contributor(s):: Eric Pop
IntroductionContent: The Big Picture Another CPU without a Heat Sink Thermal Management Methods Impact on People and Environment Packaging cost IBM S/390 refrigeration and processor packaging Intel Itanium and Pentium 4packaging Graphics Cards Under/Overclocking Environment A More Detailed Look...
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Illinois PHYS 466, Lecture 3: Basics of Statistical Mechanics
31 Jan 2009 | | Contributor(s):: David M. Ceperley
Basics of Statistical Mechanics Review of ensembles Microcanonical, canonical, Maxwell-Boltzmann Constant pressure, temperature, volume,… Thermodynamic limit Ergodicity (see online notes also) Reading assignment: Frenkel and Smit pgs. 1-22.Content: The Fundamentals according to Newton “Molecular...
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Illinois MatSE 280 Introduction to Engineering Materials, Lecture 9: Mechanical Failures
09 Jan 2009 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Mechanical Failure: temperature, stress, cyclic and loading effectISSUES TO ADDRESS... How do cracks that lead to failure form? How is fracture resistance quantified? How do the fracture resistances of the different material classes compare? How do we estimate the stress to fracture? How do...
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Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation
27 Jan 2009 | | Contributor(s):: David M. Ceperley
THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology. THE EMPHASIS will be on connections between the simulation...
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Illinois PHYS 466, Lecture 1: Introduction
28 Jan 2009 | | Contributor(s):: David M. Ceperley
Introduction to Simulation Content: Why do simulations? Moore's law Two Simulation Modes Dirac, 1929 Challenges of Simulation: Physical and mathematical underpinnings Complexity Estimation of Computer Time and Size Challenges of Simulation: Multi-scale computational materials research Short...
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Microstructural Design of Electrically Active Materials and Devices Through Computational Modeling: The OOF Project
20 Jan 2009 | | Contributor(s):: R. Edwin Garcia
We present an overview of a public domain program, the Object Oriented Finite Element analysis (OOF), which predicts macroscopic behavior, starting from an image of the microstructure and ending with results from finite element calculations. The program reads an image (or a sequence of images)...
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Thermoelectric Power Factor Calculator for Superlattices
18 Oct 2008 | | Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in 1D Superlattice Structures using Non-Equilibrium Green's Functions
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Illinois MatSE 280 Introduction to Engineering Materials, Lecture 7: Mechanical Properties
15 Dec 2008 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Mechanical PropertiesWhy Mechanical Properties? Need to design materials that will withstand applied load and in-service uses for ... Space exploration, Bridges for autos and people, skyscrapers, MEMS devices, Space elevator?Content: Stress and strain Elastic and Plastic Deformation of Metals...
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Nano-Plasmonic Bowtie Antenna Simulator
18 Mar 2008 | | Contributor(s):: Alexander S McLeod, Jeffrey B. Neaton, P. James Schuck, Eugene Song, Graham Chapman
A tool for simulating the near-field enhancement effects of nano-scale bowtie antennae.
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Illinois MATSE 280 Introduction to Engineering Materials, Lecture 6: Diffusion in Solids
19 Nov 2008 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Diffusion in SolidsISSUES TO ADDRESS... How does diffusion occur? How can the rate of diffusion be predicted forsome simple cases? How does diffusion depend on structure and temperatureContent Diffusion- Steady and Non-Steady State Simple Diffusion Inter-diffusion Self-diffusion...
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Illinois MATSE 280 Introduction to Engineering Materials, Lecture 5 - Part 2 : Line Defects, Dislocations and their Scale
14 Nov 2008 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Imperfections in Solids (Continue)Content: Line Defects: Dislocations and their Scale Line Defects: Dislocations Incremental Slip and Bond Breaking Edge Dislocations Exiting Crystal Form Steps Dislocations: Screw, Edge and Mixed (in handout) Formation of Steps from Screw and Edge...
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Illinois MATSE 280 Introduction to Engineering Materials, Lecture 5 - Part 1 : Imperfections in Solids
14 Nov 2008 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Imperfections in Solids ISSUES TO ADDRESS... What types of defects arise in solids? Describe them Can the number and type of defects be varied and controlled? How do defects affect material properties? Are defects undesirableGiven masses or atomic weights of two or more elements in an alloy,...
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Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008 | | Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions
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Illinois MATSE 280 Introduction to Engineering Materials, Lecture 4 : Polymer Structures
04 Oct 2008 | | Contributor(s):: Duane Douglas Johnson, Omar N Sobh
Issues to Address...What are the basic Classification? Monomers and chemical groups? Nomenclature? Polymerization methods? Molecular Weight and Degree of Polymerization? Molecular Structures? Crystallinity? Microstructural features?