Atomistic Modeling of Materials Introduction to the Course and Pair Potentials 3.320 Lecture 1 (2/1/05) 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariAtomistic Computer Modeling of Materials (3.320 Spring 05) Objective: The class is aimed at beginning graduate students and will introduce a variety of methods used in different fields of materials science. Instructor: Professor Gerbrand Ceder Professor Nicola Marzari Teaching Assistant: none provided this year. Labs will be assisted with graduate students from the Marzari/Ceder groups When: Tuesday and Thursday, 8.30am-10.00am Credit: Graduate H-level (3-0-9) Organization: * two 90 minute lectures with some lectures replaced by a laboratory. * 5 lab assignments approximately every two or three weeks Grade: ≈ 5 problem assignments -> NO FINAL EXAM Registration: All students are required to register for credit. Postdocs can attend as listeners. 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariGeneral Literature (specific references will be offered per course topic) M.P. Allen and Tildesley, "Computer Simulation of Liquids", Oxford Science Publishers . (mainly MD) Excellent book on Molecular Dynamics Simulation. Explains well the relevant Statistical Mechanics. A must if you will be doing MD. Not much on solids. R. Phillips, "Crystals, Defects and Microstructures", Cambridge University Press. Modeling in Materials Science with emphasis on mechanical behavior. Excellent book F. Jensen, " Introduction to Computational Chemistry", Wiley.Focus on methods in computational chemistry. Good introductory book if you want to focus on chemistry applications Cambridge University Press. Slightly more general book on quantum mechanical methods than Jensen. J.M. Thijsen, "Computational Physics", D. Frenkel and B. Smit, "Understanding Molecular Simulation", Academic Press. Fairly recent book. Very good background and theory on MD, MC and Stat Mech. Applications are mainly on molecular systems 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariCourse Objectives Teach the tools of modern computational materials science at the atomistic level diverse materials problems Focus Evaluate the tools and their applicability to is required to understand the basis for a particular practical Quantum Mechanics to understand Atomistic Modeling Mathematics Computer Science Materials Science Physics Teach materials theory, physics and chemistry as method (e.g. some statistical mechanics, some Density Functional Theory Less focus on algorithms, unless they are of broad applicability 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariCalendar (subject to change) Tues, 1 Feb Introduction & Case Studies Thurs, 3 Feb Potentials, Supercells, Relaxation, Methodology Tues, 8 Feb Potentials 2: Potentials for different materials classes, Embedded atom methods. Thurs, 10 Feb Lab 1: Energetics and structure from empirical potentials. Tue, 15 Feb First principles Energy Methods: Hartree Fock Thurs, 17 Feb First principles Energy Methods: Density Functional Theory Tue, 22 Feb No class – Monday s chedule of lectures Thurs, 24 Feb Technical Aspects of Density Functional Theory Tues, 1 Mar Case studies of DFT. Properties and accuracy. Thurs, 3 Mar Advanc ed DFT. New developments and alternative algorithms. Car-Parrinello. Tues, 8 Mar Lab 2: Density Functional Theory I. Thurs, 10 Mar Finite temperature: Review of Stat Mech and Thermodynamics. Excitations in materials and ho w to sample them. Tues, 15 Mar Lab 3: Density Functional Theory II. Thurs, 17 Mar Molecular Dynamics I 21-25 Mar No Class: MIT Spring Break Tues, 29 Ma r Molecular Dynamics II. Thurs, 31 Mar Molecular Dynamics III. Tues, 5 Apr Lab 4: Molecular Dynamics. Thurs, 7 Apr Monte Carlo simulations: Application to lattice models, sampling errors, metastability. Tues, 12 Apr Coarse graining: Alloy theory. Thurs, 14 Apr Alloy Theory II, free energy integration. Show different ways of integration (lambda, temperature, field, particle, potentials). Tues, 19 Apr Patriots Day: MIT Vacation Thurs, 21 Apr Lab 5: Monte Carlo (offline) Tues, 26 Apr Hyperdynamics Thurs, 28 Apr Case Studies I Tues, 3 May Green Kubo Thurs, 5 May Modeling in industry (Chris Wolverton from Ford Motor Company)Tues, 10 May Case Studies II: Nanotubes Thurs, 12 May Case Studies III: High pressure (NM)Conclusions (GC) 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariExamples of the growing importance of computational modeling: Modeling to decide on important outcomes Advanced Simulation and Computing Initiative (ASCI) Safeguarding the Nuclear Stockpile through Computer Simulation ASCI is an integral and vital element of our nation's Stockpile Stewardship Program. ASCI provides the integrating simulation and modeling capabilities and technologies needed to combine new and old experimental data, past nuclear test data, and past design and engineering experience into a powerful tool for future design assessment and certification of nuclear weapons and their componentsModeling to decide on important outcomes: The Earth Simulator 35.6 Terraflops to simulate atmospheric processes Photos removed for copyright reasons. See http://www.es.jamstec.go.jp/esc/eng/Modeling to decide on important outcomes First Principles Materials Modeling in Industry: Motorola IBM Siemens Eastman Kodak Phillips Xerox Electricité de France Texas Instruments Ford Nippon Steel Matsushita (Panasonic) Ricoh Allied Signal Alcoa Toyota General Motors TDK Lucent Hitachi Corning . . .Why do you want to learn modeling ? 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N MarzariCalculating things that are difficult to do experimentally: Inside the Earth 0 17 Inner Core Outer Core Lower Mantle Transition Zone Crust Upper Mantle 400 1000 2900 5000 6371 Distance from the Earth's Surface, KM Regions of the Earth's Interior Alfe’ et al, Nature, 401, 462-464 Figure by MIT OCW. (1999). 2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari Source: http://chianti.geol.ucl.ac.uk/~dario/resint.htm