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Course presentation
Materials science is a very fast developing subject. The ever increasing computer power allows a detailed study of materials at different spatial and temporal scales. In such a hierarchical modeling, one scale is certainly special: an atomic scale at the electronic structure level. This is the starting point for all the other scales and this is where accurate physical theory can be applied to learn what happens in materials in details, not accessible by other theoretical and experimental tools.
First-principles methods are not only standard tools for a deep-level investigation in materials science nowadays, but they are becoming an important component of an intelligent design of new materials in industry.
This course is to be considered as an INTRODUCTION into the field of first-principles calculations, with the purpose of spreading knowledge (not legends) about this type of computational tools.
The main concentration is on understanding the general idea behind first-principles methods, their weak and strong sides, solved and unsolved problems. Student will learn what kind of materials science problems can be tackled using first-principles methods and how such methods can be used.What is possible and trustable, and what is still not.
(The picture is the art-work "Quantum corral" by Julian Vass-Andrea, representing electron density wave of Fe atoms on Cu surface. Credit: www.JulianVossAndreae.com)
Headings denoted with an asterisk ( * ) is retrieved from the course syllabus version Autumn 2020
Content and learning outcomes
Course contents
Basic statistical physics, molecular dynamics, Monte Carlo methods, overview of quantum mechanics, band structure, Fermi level, the nature of the chemical binding, density functional theory, calculation of structural stability in metals and alloys and energy for different defects. Calculation of mechanical and electric properties, simulation of phase transitions. Accuracy and limitations of the technology. Overview of softwares.
Intended learning outcomes
After passing the course, the student should be able to:
Apply the basic principles of quantum metallurgical strategies and its limitations with regard to the size of the evaluated systems and the time scale
Identify which type of materials science problem (threshold displacement energy, mechanical, kinetic etc) that is possible to solve or can be solved by means of ab initio tools, and reach the expected precision and the reliability for ab initio modelling for different properties and materials
Justify for and use one of the available ab initio programs, install the structure for the corresponding ab initio modelling and select the main parameters for first principle calculations
PRO1 - Project Assignment, 6.0 credits, Grading scale: A, B, C, D, E, FX, F
Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.
The examiner may apply another examination format when re-examining individual students.
The section below is not retrieved from the course syllabus:
Project Assignment ( PRO1 )
Grading criteria/assessment criteria
Students are expected to understand some basics of ab initio modeling of materials.
Ethical approach
All members of a group are responsible for the group's work.
In any assessment, every student shall honestly disclose any help received and sources used.
In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.
