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.

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

Lectures and computer classes.

Schema HT-2022-963
Schema HT-2021-795

MH2052 Applied Thermodynamics and Kinetics

MH2048 Advanced Course in Materials Design

D. Pettifor, "Bonding and Structure of Molecules and Solids".

Student and department computers.

VASP, Quantum espresso.

Students at KTH with a permanent disability can get support during studies from Funka:

Funka - compensatory support for students with disabilities

A, B, C, D, E, FX, F

• 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.

Project Assignment ( PRO1 )

Students are expected to understand some basics of ab initio modeling of materials.

• 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.