Materials 228

Computational Materials

Chris G. Van de Walle

Materials Department, UCSB

Introduction
January 3, 2005
Computational Materials
• Instructor: Chris G. Van de Walle
– Professor, Materials Department
– Office: ESB 3231H
– Phone 7144
– Office Hours: Tuesday 3:30-5:00pm
– Email vandewalle@mrl.ucsb.edu
– http://mrl.ucsb.edu/~vandewalle
• Background:
– Principal Scientist, (Xerox) PARC
– IBM, Philips
– First-principles computations of semiconductors

Materials 228
Introduction
Goals of the course
• Introduce and illustrate concepts of
modeling and simulation in materials
research
• Build experience in creating models for
specific materials issues
• Not intended to teach programming
• Rather aimed at teaching what the
methods are and provide some experience
using and creating them, and then
applying them to materials problems
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Introduction
Approach
• Introduce a materials issue
– Discuss models/methods
» What they offer
» What their limitations are
• Develop Algorithms
– How to develop models and methods
• Hands-on
– Development and applications
• Will attempt to tailor material to your
interests

Materials 228
Introduction
Grades
• Take home assignments: 50%
– Directed small projects
– write and use models and methods
• Final project: 50%
– A larger project
» create a model, develop a code, run it for a specific
problem, and present the project to the class
– Examples could include:
» Dislocation motion
» Impurity diffusion including interaction with other
impurities and fields
» Growth phenomena
»…
Materials 228
Introduction
Computer Programming
• Algorithmic development based on
Mathematica
– Easy to learn and use
– Powerful
– Good graphics
– Mathematica codes will be provided
• For assignments/projects:
– May use any language/program you choose
» Mathematica
„ Lots of ready-made code, but may be slow
„ Make sure you can generate graphics
» C, C++, Java, Matlab, Fortran, …

Materials 228
Introduction
Textbook
• Computational Modeling of Materials: An
Introduction,
by Richard LeSar
– to be published by Cambridge University Press.

– Dr. LeSar has given us permission to use the draft

of his book as our text. In return, we should
provide him with constructive feedback. Please
report any errors you may find to the instructor.

Materials 228
Introduction
Other books
• Four books on reserve:
– Frenkel and Smit, “Understanding Molecular
Simulation”; QD461.F86
– Binder and Heerma, “Monte Carlo Simulation in
Statistical Physics”; QC174.85.M64 B56
– Allen and Tildesley, “Computer Simulation of Liquids”;
QC145.2.A43
– NATO Advanced Study Institute, “Computer Simulation
in Materials Science”; TA403.6.N42
• Another good resource:
– Annual Review of Materials Research, Vol. 32 (2002)
» entirely devoted to modeling and simulation

Materials 228
Introduction
Web site
http://www.mrl.ucsb.edu/~vandewalle/mat228

Materials 228
Introduction
Prerequisites
• None
– The course should be self-contained
• Will review as needed:
– Statistical mechanics
– Rate theory
– Topics from classical or quantum mechanics
– Aspects of mathematical physics

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Introduction
Tentative Outline
• Jan 3 1 Introduction
• Jan 5 2 Diffusion
• Jan 10 3 Potentials
• Jan 12 - no class (instructor away)
• Jan 17 - MLK Day
• Jan 19 4 Lattice Sums
• Jan 24 5 Molecular dynamics
• Jan 26 6 Statistical Mechanics
• Jan 31 7 Molecular dynamics II
• Feb 2 8 Rate Theory
• Feb 7 9 Monte Carlo

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Introduction
Tentative Outline (2)
• Feb 9 10 Kinetic Monte Carlo
• Feb 14 11 Hyperdynamics
• Feb 16 12 Cellular Automata
• Feb 21 13 Phase field
• Feb 23 14 Phase field II
• Feb 28 15 Electronic Structure I
• Mar 2 16 Electronic Structure II
• Mar 7 17 Electronic Structure III
• Mar 9 18 Polymers
• Mar 14 Finals week
• Mar 16 Finals week

Materials 228
Introduction
Why Computational Materials Science?

• In Physics and Chemistry:

– computational science is recognized as a third
approach, alongside (pencil-and-paper) theory
and experiment
• In Materials Science:
– computational science is recognized as a third
branch of materials research, along with making
materials and measuring their properties

Materials 228
Introduction
Why Computational Materials Science?

• Building Understanding
– Help understand experimentally observed
phenomena
– Possible to examine events not possible to
observe experimentally
» Track individual atoms
– Possible to have complete control of the
environment and all parameters
» “ideal” experiment

Materials 228
Introduction
Why Computational Materials Science?

• Predicting materials behavior

• Sometimes experiments are not feasible
– Extreme conditions
– Novel materials
– Cost
» building apparatus
» engaging in extensive parameter surveys

Materials 228
Introduction
Downsides/problems
• Reality check
– Simulations are not reality, only a model of reality
• Danger of being impressed by graphics
– Pretty pictures (or movies) with little content, or no
connection to reality
• Cost/benefit analysis
– Just because it’s possible to calculate something,
it does not mean it’s always the best approach
– Sometimes it’s better/easier to simply do a
measurement

Materials 228
Introduction
Theory/Modeling/Simulation
• Theory
– Attempt to find a fundamental description of a
physical process
– Coherent group of general propositions used as
principles of explanation for a class of phenomena
• Model
– An idealization of real behavior
– Approximate description based on empirical
and/or physical reasoning
– Distinction with theory: Model attempts to create
idealization of real behavior to a given accuracy,
not a fundamental description that is strictly true

Materials 228
Introduction
Theory/Modeling/Simulation
• Simulation
– Study of the dynamical response of a system
» Subjecting models to inputs and constraints that simulate
real events
– Does not mimic reality, but mimics a model of
reality
– Accuracy depends on many factors
» Numerical accuracy
» Inadequacies of models upon which simulation is based
– Cannot separate simulations from the underlying
models!

Materials 228
Introduction
Types of methods
• Corresponding to length scales:

10-10m 10-8m 10-6m 10-4m 10-2m 100m

Electronic structure Mesoscale

Atomistics Continuum mechanics

Materials 228
Introduction
Types of methods
• Electronic structure
– Calculate where the electrons are
– Quantum mechanics, wave functions
• Atomistics
– Track individual atoms
» Molecular statics
» Quasiharmonic theory
» Molecular dynamics
» Monte Carlo
» Kinetic Monte Carlo

Materials 228
Introduction
Types of methods
• Mesoscale
– Track other entities
» Cellular automata (CA)
» Monte Carlo
» Phase fields
» Dislocation dynamics
» Coarse-grained dynamics
• Continuum
– Elasticity, …
» Finite elements

Materials 228
Introduction
Challenge of materials modeling/simulation

• Extreme range of time and length scales

– No single method can work on all these scales
• It all depends on the questions one wants
to ask

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Introduction
Materials 228
Introduction
Creating models
• Standard steps
• Often not explicitly
recognized
• Approach to be used,
even implicitly

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Introduction
Examples
Contours of electron charge density in GaN, from
density-functional theory

Materials 228
Introduction
Examples
Electron densities in dry DNA using a linear scaling
density functional method (SIESTA)

Materials 228
Introduction
Examples
• http://cst-www.nrl.navy.mil/

Mn12-Acetate molecular magnet Dynamic fracture in silicon

Materials 228
Introduction
Examples
• CVD of diamond
by KMC

Materials 228
Introduction
Examples
• Recrystallization in Al by stochastic
Cellular Automata

Materials 228
Introduction
Examples
• Multiscale simulations of crack tip

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Introduction
Challenge
• Examples of calculations at many scales
• Materials are multiscale
• Major challenge: link scales
– Coarse graining
– Hybrid methods (quasicontinuum)
–…

Materials 228
Introduction
 Mathematica
• Introduction

www.mrl.ucsb.edu/~vandewalle/mat228/Mathematica
_intro.pdf

www.mrl.ucsb.edu/~vandewalle/mat228/Intro.nb

Materials 228
Introduction