Atomic Relaxation and Vacancy-Interstitial Recombination in Zr and Zr3Al

摘要

This thesis examines two problems associated with crystalline defects in the materials Zr and Zr3Al, by means of a molecular dynamics simulation. In the first problem, the relaxed configuration around a single vacancy, a di-vacancy and a tri-vacancy is computed by introducing the defect into a perfect lattice and dynamically relaxing the crystal until it attains equilibrium. The results are in qualitative agreement with static studies but show clearly that first and second neighbors have different relaxed states depending on their configuration in the initial crystal lattice. Molecular dynamics of vacancies, Atomic configurations, Recombination. (jes)