Diffusion anisotropy of poor metal solute atoms in hcp-Ti

Lucia Scotti, Alessandro Mottura

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)
283 Downloads (Pure)

Abstract

Atom migration mechanisms influence a wide range of phenomena: solidification kinetics, phase equilibria, oxidation kinetics, precipitation of phases, and high-temperature deformation. In particular, solute diffusion mechanisms in α-Ti alloys can help explain their excellent high-temperature behaviour. The purpose of this work is to study self- and solute diffusion in hexagonal close-packed (hcp)-Ti, and its anisotropy, from first-principles using the 8-frequency model. The calculated diffusion coefficients show that diffusion energy barriers depend more on bonding characteristics of the solute rather than the size misfit with the host, while the extreme diffusion anisotropy of some solute elements in hcp-Ti is a result of the bond angle distortion.
Original languageEnglish
Article number204308
JournalJournal of Chemical Physics
Volume142
Issue number20
DOIs
Publication statusPublished - 28 May 2015

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