Theoretical simulations of thermodynamical and structural properties of hard coating materials.Transition metal nitrides and carbides, like TiN and TiC, have been used as hard coatings for many decades. They have high hardness, good electrical and thermal conductivity and can easily be deposited on tools, drills etc by vapour deposition thin film techniques. These properties have made this class of materials very popular in industry. Theoretically the properties of simple transition metal nitrides and carbides have been succesfully explained by Quantum Mechanical electronic structure calculations. We have very recently developed methods to theoretically investigate termodynamical properties of multinary TM-nitrides like (Ti,Al)N used in state-of-the-art industrial aplications. In this diploma project mixing and decomposition thermodynamics of related materials like (Cr,Al)N, (Zr,Al)N and even (Ti,Cr,Al)N can be investigated with our electronic structure methods. A further possibility is to explore this class of materials using the consept of Core-level shifts. The project will be conducted in a direct colaboration with experimental groups in Linkoping and in Lausanne, Switzerland, and in a scientific atmosphere of close contacts with industry.
Igor Abrikosov, Professor, Theoretical Physics,
Department of Physics and Measurement Technology (IFM),
SE-581 83 Linköping
Office location: Fysikhuset, F310
Björn Alling, PhD-student, Theoretical Physics,
former Y-student LiTH.