Structure and Energy of Symmetric Tilt Boundaries with the 〈110〉 Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries

Fourteen symmetric tilt boundaries with the 〈110〉 axis in Ni have been investigated by computer simulation with an embedded atom potential. The structures, energies, and widths of the grain boundaries have been calculated using the method of molecular statics simulation. It is shown that the structu...

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Published in:Physics of metals and metallography 2021-07, Vol.122 (7), p.665-672
Main Authors: Urazaliev, M. G., Stupak, M. E., Popov, V. V.
Format: Article
Language:English
Subjects:
Chemistry and Materials Science
Computer simulation
Diffusion
Dynamic structural analysis
Free energy
Grain boundaries
Heat of formation
High temperature
Materials Science
Mathematical analysis
Metallic Materials
Molecular dynamics
Phase Transformations
Structural stability
Structure
Tilt boundaries
Vacancies
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description Fourteen symmetric tilt boundaries with the 〈110〉 axis in Ni have been investigated by computer simulation with an embedded atom potential. The structures, energies, and widths of the grain boundaries have been calculated using the method of molecular statics simulation. It is shown that the structure of symmetric tilt boundaries with the 〈110〉 axis can be represented by a limited number of structure components. The stability of boundary structures at elevated temperatures has been studied using the molecular dynamics method. The energies of formation of vacancies in grain boundaries have been calculated.
doi_str_mv 10.1134/S0031918X21070139
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subjects Chemistry and Materials Science
Computer simulation
Diffusion
Dynamic structural analysis
Free energy
Grain boundaries
Heat of formation
High temperature
Materials Science
Mathematical analysis
Metallic Materials
Molecular dynamics
Phase Transformations
Structural stability
Structure
Tilt boundaries
Vacancies
title Structure and Energy of Symmetric Tilt Boundaries with the 〈110〉 Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries
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