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Browsing by Author "Byggmästar, Jesper"

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  • Byggmästar, Jesper (2016)
    Interatomic potentials are used to describe the motion of the individual atoms in atomistic simulations. An accurate treatment of the interatomic forces in a system of atoms requires heavy quantum mechanical calculations, which are not computationally feasible in large-scale simulations. Interatomic potentials are computationally more efficient analytical functions used for calculating the potential energy of a system of atoms, allowing simulations of larger systems or longer time scales than in quantum mechanical simulations. The interatomic potential functions must be fitted to known properties of the material the potential describes. Developing a potential for a specific material typically involves fitting a number of parameters included in the functional form, against a database of important material properties, such as cohesive, structural, and elastic properties of the relevant crystal structures. In the Tersoff-Albe formalism, the fitting is performed with a coordination-based approach, where structures in a wide range of coordination numbers are used in the fitting process. Including many differently coordinated structures in the fitting database is important to get good transferability to structures not considered in the fitting process. In this thesis, we review different types of widely used interatomic potentials, and develop an iron-oxygen potential in the Tersoff-Albe formalism. We discuss the strengths and weaknesses of the developed potential, as well the challenges faced in the fitting process. The potential was showed to successfully predict the energetics of various oxygen-vacancy defect clusters in iron, and the basic properties of the common iron oxide wüstite. The potential might therefore mainly be applicable to atomistic simulations involving oxygen-based defects in solid iron, such as irradiation or diffusion simulations.