STATISTICAL THERMODYNAMICS OF MATERIALS
Biasic classical and quantum mechanics. Knowledge of the Boltzmann distribution.
The two problems assigned during the Course and solved by the students in the informatic laboratory are the subject of the first part of the final exam. Students are required to describe their results with the help of a few slides which the student prepared having in mind a ten minutes presentation for each of the two assigned problems. The teachers evaluates the clarity of the slides and the selection of topics and ask questions on the content. Then a few questions are asked on the general program of the Course, leading to the final vote.
The main goal of the Course is to provide to the students some key theoretical/computational tools for approaching at the atomic scale thermodynamics and kinetics of solids.
Summary of basic concepts in classical statistical mechanics, adiabatic approximation, classical approximation for the motion of nuclei, ab initio and classical molecular dynamics, scientific coding with Matlab, implementation in Matlab of a molecular dynamics code, application of the molecular dynamics code, configurational Monte Carlo, implementation of a configurational Monte Carlo code, kinetic Monte Carlo, transition state theory.
All lectures, given by the teacher at the informatic laboratory, are accompanied by slides which can be downloaded from the e-learning platform. While lectures are not taken from a specific text, most topics can be found in Smit & Frenkel book: "Understanding Molecular Simulation: From Algorithms to Applications" di Smit & Frenkel.
The full course takes places in one of the university informatic laboratories. With the exception of a limited set of initial lectures, each concept is immediately exemplified and elaborated with the help of computer simulations. At half course a first problem is assigned: students are required to solve it by using their first complete (molecular dynamics) code. A second set of lectures follows and a second full (Monte Carlo) code is written and used by the students to solve a second assigned problem.