FALL 2005
CSI 885: Atomistic
Modeling of Materials
Innovation Hall, Room 316, Friday 4:30-7:10 PM
Instructor: Y. Mishin
E-mail: ymishin@gmu.edu
Course description: An advanced course on atomistic modeling and computer simulation of materials. It introduces the students to the modern methodology of atomistic simulations and provides hand-on experience through multiple examples and home assignments based on the simulation code SOLD (Simulator of Lattice Defects).
Course relationship to Graduate Program: This course is a component of the scientific core requirements for the concentration area "Computer Design of Materials" of the PhD program in CSI.
Prerequisites: undergraduate degree in physics, chemistry, materials, electrical or mechanical engineering or related sciences, or permission of the instructor.
Selected topics:
· Interatomic potentials
· Static relaxation methods
· Computation of mechanical stresses in materials
· Harmonic lattice dynamics
· Saddle point search for activated processes
· Transition state theory calculations
· Monte Carlo methods (canonical and grand canonical)
· Kinetic Monte Carlo simulations
· Molecular dynamics
· Simulation of lattice defects
o Point defects
o Grain boundaries, surfaces
o Dislocations
· Parallel implementation of molecular dynamics and Monte Carlo methods
Grades:
* Homework assignments (40%)
* Mid-term exam (20%)
* Term project including an oral presentation (20%)
* Final exam (20%)
· Class notes and literature assigned by the instructor
· D. Frenkel and B. Smith: Understanding Molecular Simulations: From Algorithms to Applications (Academic Press, 2002)