Materials Science 5710 - Computational Materials Science
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Lecture |
For the .pdf version of this syllabus click here.
Spring 2009
Dr. Alan Needleman
Office: Discovery Park E103
Office Phone: 940-369-7715
Email: needle{AT}unt{DOT}edu |
Dr. Srinivasan Srivilliputhur
Office:
Office Phone: 940-369-8273
Email: Srinivasan{DOT}Srivilliputhur{AT}unt{DOT}edu |
| |
Dr. Jincheng Du
Office: Discovery Park E124
Office Phone: 940-369-8184
Email: du{AT}unt{DOT}edu |
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, numerical algorithms increased computer capability. 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.
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Class Topics |
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| Week |
|
Date |
Topics & Activities |
| 1 |
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Jan 22 |
Introduction and overview |
| 2 |
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Jan 29 |
Introduction and overview |
| 3 |
|
Feb 5 |
Introduction to quantum mechanical modeling: Hartree-Fock and Density
Functional Theory |
| 4 |
|
Feb 12 |
Plane wave based DFT calculations |
| 5 |
|
Feb 19 |
Equilibrium properties and surfaces from DFT calculations |
| 6 |
|
Feb 26 |
Atomistic modeling of defects in materials |
| 7 |
|
Mar 5 |
Molecular dynamics and Monte Carlo methods |
| 8 |
|
Mar 12 |
Atomistic simulation project |
| 9 |
|
Mar 26 |
Introduction to continuum mechanics modeling |
| 10 |
|
April 2 |
Continuum mechanics and the finite element method |
| 11 |
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April 9 |
The finite element method |
| 12 |
|
April 16 |
Introduction to fracture modeling |
| 13 |
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April 23 |
Finite element simulation project |
| 14 |
|
April 30 |
Course project presentations |
| 15 |
|
May 7 |
Course project presentations |
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