MSE 493/593 Fall 2011 Thornton

Course Syllabus September 7, 2011

MSE 493/593: Computational Approaches in Materials Science & Engineering Course description
Computational approaches are beginning to play a fundamental role in MSE. This course will focus on the computational methods and tools used in the MSE community. In the introductory part of the course, students will have broad exposure to the advantages, disadvantages, and pitfalls associated with various methods, the concepts behind the methods, and the basics of numerical modeling and simulation. The hands-on laboratory sessions, homework problems, and class project will provide a rst-hand learning experience in modeling.

Prerequisites
The course is intended for undergraduates (493) and graduate students (593) in materials science and related elds. Basic understanding of relevant science (materials science in particular) and mathematics (in particular, partial dierential equations) is required. For undergraduates, most of the work would involve running tools and writing a small MATLAB scripts or modifying them. Graduate students are required to port MATLAB scrpits into Fortran, C or C++, which are faster and may be necessary to carry out research. While programming experience is not required, it is expected that students learn what is needed to carry out the homework and project.

Textbook
There is no required textbook. Hand outs are provided in the class. Occasionally, reading materials will be given from papers or books. There are also books that will be on reserve.

Course Schedule
See attached.

Grading policy
In-Class Exam (Midterm) Homework/Lab Reports Project Report Oral Presentation Participation During Oral Presentation 25 30 30 10 5 percent percent percent percent percent

Exam
An in-class exam will be held right after the fall study break on October 19. The exam will test the basic knowledge about computational methods discussed during the rst half of the semester. (There is no nal exam.)

Homework
Homework assignments are given time to time, many of them based on the hands-on laboratory. All assignments are due at the beginning of the class on the due date.

Project
The major emphasis of this course will be on the nal project. A graduate student will pair with an undergraduate student, and the team will choose a topic of their own during the rst half of the semester, and must present the project results both in a written report (individually written) and an oral presentation (jointly presented). There will be intermediate assignments, including short oral presentations and written progress reports. Again, all assignments are due at the beginning of the class on the due date.

Course Information
COURSE: Location of Class Mondays (Lecture) Mondays (Lab) Wednesdays Time: Class email: Class webpage: MSE493/593 3150 H.H. Dow Van Vlack Laboratory 3150 H.H. Dow M/W 4:30-6:00pm cmse-f11@ctools.umich.edu See Ctools

INSTRUCTOR: Electronic Mail: Location: Telephone: Oce Hours:

Katsuyo Thornton kthorn@umich.edu H.H. Dow 2022 (734) 615-1498 Most Fridays at 2:30-3:30PM and by appointment

When you e-mail me, I would appreciate it if you put in the subject line 493/593.

Course Policies
1. The course schedule, course syllabus, and course policy is subject to change. In the event of any changes, a handout will be given and will be posted on the course website.

2. Lecture and laboratory topics are included in the schedule. Reading assignments and homework due dates will be announced in the class. 3. No collaboration is allowed during the in-class exam. Collaboration is encouraged on homework assignments and projects, but students must submit their own work. 4. The homework is due at the beginning of the lecture on the due date. Late homework will be penalized following the schedule below: Up to 12 hours: 10% Up to 24 hours: 20% Up to 2 days: 40% Up to 3 days 60% Late homework beyond 3 days is not accepted. If the assignment is submitted by leaving the document in my inbox on my door or in my departmental mailbox, an e-mail notication must be sent immediately afterward to kthorn@umich.edu as a record of the time submitted (copy yourself to keep a record). Failure to do so will result in further loss of points. 5. Students are responsible for keeping themselves updated with the homework assignments, homework dues, exam dates, and other course work. If you miss a class, please contact me or your classmates to obtain information you may have missed. 6. Any grading errors must be reported to the professor within seven days (including the weekend) after the solution is posted or the graded homework is returned, whichever comes later. They must be reported in writing by attaching a memo documenting the grading error to your original assignment.

Reserved Books
Although there are numerous books on the subjects discussed in class, I selected several books to be reserved in the Art, Architecture and Engineering Library. They are not intended to be required readings. Rather, they are intended to help you gain further understanding of the topics covered in the course, as well as providing a starting point for topics outside of the course coverage. Other references will be provided time to time during the semester. The reserved books can be found at the Circulation & Reserve Desk on the second oor of the Duderstadt Center once they are placed on reserve. K. E. Atkinson, An Introduction to Numerical Analysis, Wiley (1989). M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, (1987, hardcover) (1989, paperback). M. Bonnet, Boundary Integral Equation Methods for Solids and Liquids, Wiley (1995). D. Frankel and B. Smit, Understanding Molecular Simulation, Academic Press (1996). David Potter, Computational Physics, Wiley (1977). William H. Press, Saul A. Teukolsky, William T. Vetterling, and Brian P. Flannery, Numerical Recipes, second edition, Cambridge University Press (1993). http://www.nr.com/ D. Raabe, Computational Materials Science : The Simulation of Materials Microstructures and Properties, (1998).

 J. A. Sethian, Level Set Methods and Fast Marching Methods, Cambridge University Press (1999). O. C. Zienkiewicz and R. L. Taylor, Finite Element Method, Vol. 1

MSE 493/593 Tentative Course Topics and Schedule (9/6/2011)

Week 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 7 8 EXAM Disc 9 10 4 5 11 12 13 6 7 14 8 Pres1 Pres2 FINAL REP. 3 Lecture Lab # # 1 2 3 1 4 2 5 6 Date Topic Note

9/7/11 W Course Information; Overview Basics in Computation; Simulation 9/12/11 M Methods in Engineearing 9/14/11 W Computational Thermodynamics 9/19/11 M Thermo-Calc Lab (Dr. Larry Aagesen) Kinetic Monte Carlo Method (Guest 9/21/11 W Lecture by Prof. Van der Ven) 9/26/11 M Matlab, MC Lab 9/28/11 W Fourier Analysis 10/3/11 M Finite Difference Methods Advanced MATLAB & Basic FORTRAN 10/5/11 W (Dr. Hui-Chia Yu) 10/10/11 M Finite Difference Methods Lab (Diffusion) 10/12/11 W Molecular Dynamics 10/17/11 M Fall Study Break; No Class 10/19/11 W Midterm Exam 10/24/11 M Discussion of Projects (Proposal) 10/26/11 W High Performance Computing Finite Element Method (FEM): The 10/31/11 M Stiffness Method 11/2/11 W FEM Lab (OOF)/Laptops in Class Room 11/7/11 M FEM Lab (commertial software, tentative) 11/9/11 W Models of Interfaces 11/14/11 M Phase Field Method 11/16/11 W Advanced Phase Field Method 11/21/11 M Phase Field Method Lab 11/23/11 W Thanksgiving; No Class 11/28/11 M Cellular Automata Lecture/Lab 11/30/11 W Density Functional Theory 12/5/11 M DFT Lab (Tentative) 12/7/11 W Student Presentations 12/12/11 M Student Presentations 12/14/11 W Study Day; No Class 12/19/11 M Finals Week; No Class 12/20/11 T Final Report Due at 10AM

Out: DoE Out: DoE

Out: Medical

(Out: MS&T) Out: MS&T

Thanksgiving

Last class