First-principles study of diffusion and interactions of vacancies and hydrogen in hcp-titanium.

Abstract

We present a study of the stability of n-vacancies (V (n)) and hydrogens in the hexagonal close-packed titanium system computed by means of first-principles calculations. In this work, performed by using the generalized gradient approximation of density functional theory, we focused on the formation energies and the processes of migration of these defects… (More)
DOI: 10.1088/0953-8984/23/40/405401

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