Materials Science 5710 - Computational Materials Science

Spring 2010

CLASS TIME & LOCATION
See the current class schedule for class time and location

COURSE DESCRIPTION
Computational materials modeling is an increasingly important branch of materials science due to the
evolution of modeling frameworks, invention of novel numerical algorithms and increased computer
capability. As a consequence, modeling and simulation are emerging as powerful complementary
approaches to experiment and traditional theory. The aims of this course are to: (i) introduce students to
materials modeling and simulation techniques that cover a wide time and length scales; (ii) show how
these modeling methods can be used to understand fundamental material structure, material defects and
the relationships between material structure and material behavior; and (iii) develop an understanding of
the assumptions and approximations that are involved in the modeling frameworks at the various time
and length scales. Students will be introduced to the basis for the simulation techniques, learn how to use
computational modeling, and how to present and interpret the results of simulations. The students will
work with simulation modules to reinforce concepts learned in the lectures. No computer programming
will be required.

COURSE REQUIREMENTS
Introduction to material science or equivalent courses of basics of materials. Computer programming
knowledge is NOT a prerequisite.

TEXT
Not Available

GRADING
Class projects: 50%
Course project: 50%

The course project includes a literature review (minimum seven pages, double space) and a final presentation on a selected area of computational material science. The topic is picked in consultation with one of the instructors and can be related to current research work you are carrying out.

Week 1 (Jan 21) Introduction and overview
Week 2 (Jan 28) Introduction and overview
Week 3 (Feb 4) Introduction to quantum mechanical modeling: Hartree-Fock & Density Functional Theory
Week 4 (Feb 11) Plane wave based DFT calculations
Week 5 (Feb 18) Equilibrium properties and surfaces from DFT calculations
Week 6 (Feb 25) Atomistic modeling of defects in materials.
Week 7 (Mar 4) Molecular dynamics and Monte Carlo methods
Week 8 (Mar 11) Atomistic simulation project
Week 9 (Mar 25) Introduction to continuum mechanics and elasticity
Week 10 (April 1) Introduction to dislocation dynamics modeling
Week 11 (April 8) Dislocation dynamics project
Week 12 (April 15) Continuum mechanics and the finite element method
Week 13 (April 22) Finite element simulation project
Week 14 (April 29) Course project presentations
Week 15 (May 6) Course project presentations