MSE Spring Course: Introduction to Computational Materials
Dr. Yang Jiao
Overview
Computer simulation has become an extremely attractive and necessary tool for the
advancement of both our understanding of fundamental material physics and practical
material applications. This course will provide the students with an introductory level
understanding of the concepts and techniques for the modeling and simulations of materials
on a wide spectrum of length scales, ranging from atomic level to macroscopic level.
Accordingly, a variety of computational modeling will be discussed such as particle-based
simulations (Monte-Carlo and molecular dynamics), mesoscale methods (cellular automaton
and phase-field modeling), as well as continuum models (finite-element analysis, stochastic
microstructure reconstruction). It is expected that the students will understand and become
familiar with different simulation concepts and techniques for materials on different length
scales as well as to develop a strong ability of modeling by implementing relevant
computational methods for selected course projects.
Topics Covered
Topics
Number of lectures
Overview of computational materials and statistical mechanics
1
Essence of C/C++ programming language
2
Fundamentals of Monte-Carlo simulation
1
Monte-Carlo simulations in different ensembles
2
Fundamentals of molecular dynamics
1
Molecular dynamics in different ensembles
2
Event-driven molecular dynamics
2
Free energy calculation and phase equilibrium
3
Discrete-element method
2
Cellular automaton models
3
Phase field modeling
3
Finite-element method
3
First-passage-time method for transport properties
1
Stochastic optimization via simulated annealing
1
Stochastic material microstructure reconstruction
2
Targeted self-assembly of colloidal particles
1
Multi-functional composite design via topological optimization
1
Integrated computational design of metallic alloys
1
Applications used to demonstrate the utilities of the simulation techniques will include phase
equilibrium in binary alloy (A), properties of simple liquid, kinetic of glass transition (B),
self-assembly of colloidal particles (C), jamming and flow of granular materials, transport in
porous material, rheology of bio-polymer network (D), structural evolution in metallic alloy,
3D reconstruction of polycrystalline material from 2D images (E). The fundamental phsyicis
and background of each application will be discussed in class. Large-scale optimization
techniques will be discussed which, when combined with the proper material simulation
techniques, enable one to inversely design and tailor materials for specific applications.
A
B
C
D
E
Requirements
The students should be familiar with a computer programming language (C/ C++/
FORTRAN/ MATLAB) and have working knowledge of linear algebra, differential equations,
thermodynamics and statistical mechanics. However, the essence of the C/C++ programming
language will be reviewed in class. In addition, the instructor will explain example codes in
details so that the course should be accessible to students with minimal programming
experience. Independent and team projects will be assigned during the semester. Moderate
programming will be required.
Textbooks

Daan Frenkel and Berend Smit, Understanding Molecular Simulation (2nd edition).

Dierk Raabe, Computational Materials Science (available on the author’s webpage).