Atomistic modeling and simulation of nanocomposite thin films

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The project aims to investigate structure-property relationships for carbides and nitrides of silicon and titanium in order to advance the fundamental understanding of nanocomposite hard coatings at the atomic scale. The tasks are two-fold. Firstly, in a close collaboration with our partners at the Oxford University (UK) we will work on the development of an efficient and powerful analytical model for the description of interatomic interactions in materials with covalent, mixed ionic-covalent and mixed metallic-covalent types of bonding, namely carbides and nitrides of silicon and titanium. Secondly, we will apply the developed model in large-scale atomistic simulations of various nanostructured SiC and TiC thin films for which an extensive amount of experimental data is available. The intended computer simulations will mainly focus on the relation between structural and mechanical properties of the nanocomposite films but they will also attempt to address more complex issues, such as mechanisms of film growth, thermal treatment, tribology and material failure. The outcome of the research will therefore not only improve fundamental theoretical knowledge of nanostructured materials but it will also yield valuable information relevant for industrial applications.