Molecular Simulation of Materials
Course Info
Review of continuum field theories, atomistic potentials, molecular statics, discrete-to-continuum transition, finite element implementation, calculation of various material properties.
Credits
Bilkent : 3 , ECTS : 5
Syllabus
01
Introduction and mathematical preliminaries
02
Brief review on continuum mechanics of materials
03
Understanding materials via finite element simulations
04
Micro-to-Macro transition
05
An overview of molecular simulations
06
Empirical atomistic models of materials - part I
07
Empirical atomistic models of materials - part II
08
Energy minimization
09
Implementing molecular statics
10
Classical equilibrium statistical mechanics
11
Microscopic representation of continuum fields - part I
12
Microscopic representation of continuum fields - part II
13
Molecular versus finite element simulations
14
Projects presentations
Grading
Attendance
Homeworks
Project
Final
10%
30%
30%
30%