Introduction to Computational Materials Science

(0581.3122)

Second Semester, 2017–2018

(Instructor: Dr Oswaldo Diéguez (122 Wolfson Mech. Eng., dieguez@tau.ac.il
(Teaching Assistant: (to be confirmed

Language

This course is taught in English

Why This Course?

The goal of this course is to become familiar with the methods used to model the behavior of materials with the help of computers

Prerequisites

The following Course is a requirement: 0509.1820 Programming in Python.

Format of the Course

We meet twice every week. On Tuesdays from 16:00 to 19:00 we cover a topic of the Course and we describe one or two Homework projects to be carried out with the help of computer programs that you will write. During the practice sessions you will receive extra help to carry out those projects.

Grading

The grade of the course is computed in this way: 50% is given by the Homework and 50% is given by the Exam.

The Homework must be done and submitted individually. There will be around 10 Homework projects.

The final Exam will have multiple-choice questions directly related to the content of the course; most of these questions you should be able to answer if you did the Homework by yourself).

List of Topics

This is the expected list of Topics for this course:

1. Introduction to the Course
2. The Random-Walk Model
3. Simulation of Finite Systems
4. Electronic Structure Methods
5. Interatomic Potentials
6. Molecular Dynamics
7. The Monte Carlo Method
8. Molecular and Macromolecular Systems
9. Kinetic Monte Carlo
10. Monte Carlo Methods at the Mesoscale
11. Cellular Automata
12. Phase-Field Methods
13. Mesoscale Dynamics

References

We will use the following textbook in the course:

• Introduction to Computational Materials Science: Fundamentals to Applications, by Richard LeSar, Cambridge University Press (2013).

There are some copies of the textbook in the Library, but the textbook is not needed if you follow the Lectures in class.

Other textbooks that cover some of the topics of the course (but on a more advanced level) are:

• Computer Simulation of Liquids, by M.P. Allen and D.J. Tildesley, Oxford Science Publications (1989).
• Computational materials science: the simulation of materials microstructures and properties, by D. Raabe, Wiley (1998).
• Understanding Molecular Simulation: From Algorithms to Applications, by D. Frenkel and B. Smit, Academic Press (2001).
• The Art of Molecular Dynamics Simulation, by D.C. Rapaport, Cambridge University Press (2004).
• Modeling Materials: Continuum, Atomistic and Multiscale Techniques, by E. B. Tadmor and R.E. Miller, Cambridge University Press (2011).