| Summary: | Includes bibliographical references (leaves 123-136). === Density-functional theory calculations have been performed to study energetics of defects formation and diffusion in pure and krypton implanted hexagonal closed-packed (h.c.p) titanium. We employed the ab initio electronic structure calculations to study the formation energies of Ti vacancies and divacancies, Kr interstitials, and the binding of Kr atoms and Ti vacancies to form defect complexes. In addition, we present results on the diffusion of vacancies, divacancies, as well as the substitutional and interstitial krypton atom in h.c.p Ti. The calculated monovacancy formation energy is 1.97eV, which is in excellent agreement with other theoretical calculations, and agrees qualitatively with published experimental results.
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