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Title: Diffusion anisotropy of poor metal solute atoms in hcp-Ti

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.

Authors:
;  [1]
  1. School of Metallurgy and Materials, University of Birmingham, Birmingham (United Kingdom)
Publication Date:
OSTI Identifier:
22415872
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 20; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; ATOMS; BOND ANGLE; CHEMICAL BONDS; DEFORMATION; HCP LATTICES; KINETICS; OXIDATION; PHASE DIAGRAMS; PRECIPITATION; SOLIDIFICATION; SOLUTES; TITANIUM; TITANIUM ALLOYS

Citation Formats

Scotti, Lucia, E-mail: lxs234@bham.ac.uk, and Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk. Diffusion anisotropy of poor metal solute atoms in hcp-Ti. United States: N. p., 2015. Web. doi:10.1063/1.4921780.
Scotti, Lucia, E-mail: lxs234@bham.ac.uk, & Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk. Diffusion anisotropy of poor metal solute atoms in hcp-Ti. United States. doi:10.1063/1.4921780.
Scotti, Lucia, E-mail: lxs234@bham.ac.uk, and Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk. Thu . "Diffusion anisotropy of poor metal solute atoms in hcp-Ti". United States. doi:10.1063/1.4921780.
@article{osti_22415872,
title = {Diffusion anisotropy of poor metal solute atoms in hcp-Ti},
author = {Scotti, Lucia, E-mail: lxs234@bham.ac.uk and Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk},
abstractNote = {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.},
doi = {10.1063/1.4921780},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}