Diffusion anisotropy of poor metal solute atoms in hcp-Ti
- School of Metallurgy and Materials, University of Birmingham, Birmingham (United Kingdom)
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.
- OSTI ID:
- 22415872
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 20; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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