The course aims to provide the basis for understanding the methods and potential applications of the main classes of atomistic simulations in the field of solid-state materials chemistry. At the end of the course the student is supposed to: 1. know the main modelling techniques in the field of materials chemistry; 2. be able to identify the most suitable technique for modelling a given property or quantity based on the characteristics of the material; 3. be able to find the information necessary to set up the atomistic modelling of specific properties of a given material; 4. know how to use the crystalline structures graphic visualization and atomistic simulation software presented during the practical exercises.
Course Prerequisites
Basic knowledge of statistical thermodynamics and quantum mechanics acquired in the fundamental courses of the three-year degree. Basic knowledge of the crystalline structure of materials.
Teaching Methods
Lectures and practical exercises in small groups.
Assessment Methods
Oral exam aimed at verifying the comprehension of the topics covered during the course. In particular, in the initial part of the exam, students will be required to present and discuss the results of the practical exercises carried out.
Texts
There is not a standard textbook. The lecture slides are available to the students. References to the relevant review papers of the current scientific literature will be provided.
Contents
After a general introduction on computational methods, the course will focus on atomistic simulation methods applied to crystalline systems, with particular reference to electronic structure methods based on density functional theory and pair potential methods. Energy minimization techniques, molecular dynamics and the Monte Carlo method will be studied in detail. Examples related to the calculation of structural, defects, spectroscopic and electrochemical properties will be presented. The lectures will be also accompanied by practical exercises aimed at consolidating the described concepts, becoming familiar with selected software packages and applying the described modelling techniques to real systems. Based on the students' background, the course can include an introductory part on basic topics necessary for understanding the specific topics of the course (e.g. brief introduction to quantum chemistry, band structure of solids, point defects and solid state diffusion mechanisms, electrode processes).
Course Language
Italian
More information
With reference to the guidelines for teaching procedures for the current academic year, the students who certify to fulfill the conditions given in Annex A will benefit from the whole material provided to all other students with the addition of up to 2 hours per week for support by the lecturer, either in presence or online, to be arranged directly with the lecturer at least one week in advance. For the organization of practical exercises for students who certify that they are in one of the conditions indicated in Annex A, the most appropriate methods will be identified on a case basis.
