An Atomistic Simulation of Special Tilt Boundaries in [alpha]-Ti: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion

In hexagonal close-packed titanium, the symmetric tilt boundaries [Formula omitted] and [Formula omitted] have been studied by computer simulation using an embedded atom potential. The structure and energy of the boundaries under consideration have been calculated by method of molecular statics. The...

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Bibliographic Details
Published in:Physics of metals and metallography 2022-06, Vol.123 (6), p.576
Main Authors: Urazaliev, M. G, Stupak, M. E, Popov, V. V
Format: Article
Language:English
Subjects:
Molecular dynamics
Titanium
Online Access:Get full text
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Summary:In hexagonal close-packed titanium, the symmetric tilt boundaries [Formula omitted] and [Formula omitted] have been studied by computer simulation using an embedded atom potential. The structure and energy of the boundaries under consideration have been calculated by method of molecular statics. The stability of the boundaries and grain-boundary self-diffusion coefficients have been calculated by molecular dynamics upon heating. It has been shown that the [Formula omitted] boundary is stable up to the hcp [right arrow] bcc phase transformation temperature (1155 K), and the [Formula omitted] boundary, up to 900 K. It has been shown that the grain-boundary diffusion coefficients are close to experimental ones.
ISSN:0031-918X
DOI:10.1134/S0031918X2206014X