From Development of Semi-empirical Atomistic Potentials to Applications of Correlation Consistent Basis Sets
Description:
The development of the semi-empirical atomistic potential called the embedded atom method (EAM) has allowed for the efficient modeling of solid-state environments, at a lower computational cost than afforded by density functional theory (DFT). This offers the capability of EAM to model the energetics of solid-state phases of varying coordination, including defects, such as vacancies and self-interstitials. This dissertation highlights the development and application of two EAMs: a Ti potential …
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Date:
May 2014
Creator:
Gibson, Joshua S.
Partner:
UNT Libraries