Doctor of Philosophy, University of Toledo, 2022, Physics

In this dissertation the structural properties of bulk alloys and thin-films are studied using a variety of di erent techniques including density functional theory (DFT) and accelerated dynamics. The first part of this dissertation involves the use of DFT calculations. In particular, in Chapter 3 the stability and mechanical properties of 3d transitional metal carbides in zincblende, rocksalt, and cesium chloride crystal structures are studied. We find that the valence electron concentration and bonding configuration control the stability of these compounds. The filled bonding states of transition metal carbides enable the stability of the compounds. In the second part of this dissertation we use a variety of accelerated dynamics techniques to understand the properties of growing and/or sublimating thin-films. In Chapter 4, the results of temperature-accelerated dynamics (TAD) simulations of the submonolayer growth of Cu on a biaxially strained Cu(100) substrate are presented. These simulations were carried out to understand the e ects of compressive strain on the structure and morphology. For the case of 4% compressive strain, stacking fault formation was observed in good agreement with experiments on Cu/Ni(100) growth. The detailed kinetic and thermodynamic mechanisms for this transition are also explained. In contrast, for smaller (2%) compressive strain, the competition between island growth and multi-atom relaxation events was found to lead to an island morphology with a mixture of open and closed steps. In Chapter 5, we then study the general dependence of the diffusion mechanisms and activation barriers for monomer and dimer diffusion as a function of strain. The results of TAD simulations of Cu/Cu(100) growth with 8% tensile strain are also presented. In this case, a new kinetic mechanism for the formation of anisotropic islands in the presence of isotropic diffusion was found and explained via the preference for monomer diffusion via exchange over hopp (open full item for complete abstract)

Committee: Jacques Amar Professor (Advisor) Subjects: Physics