skip to main content

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

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
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 20; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
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