Diffusion anisotropy of poor metal solute atoms in hcp-Ti | Zendy

Lucia Scotti | Zendy; Alessandro Mottura | Zendy

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Diffusion anisotropy of poor metal solute atoms in hcp-Ti

Author(s) -

Lucia Scotti,

Alessandro Mottura

Publication year - 2015

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4921780

Subject(s) - diffusion , materials science , anisotropy , thermodynamics , phase (matter) , work (physics) , kinetics , precipitation , chemical physics , atom (system on chip) , metal , crystallography , chemistry , metallurgy , physics , organic chemistry , quantum mechanics , meteorology , computer science , embedded system

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.

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