Energies of point defects formation in tilt grain boundaries in tungsten

The energy of formation of point defects in symmetric tilt boundaries in polycrystalline W has been calculated by computer simulation methods. The calculations were carried out with the LAMMPS software package using the potential of an embedded atom. The structures of point defects have been analyze...

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Bibliographic Details
Main Authors: Stupak, M. E., Urazaliev, M. G., Popov, V. V.
Format: Conference Proceeding
Language:English
Subjects:
Atomic properties
Crystal defects
Embedded structures
Energy of formation
Free energy
Grain boundaries
Heat of formation
Mathematical analysis
Point defects
Structural members
Tilt boundaries
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Summary:The energy of formation of point defects in symmetric tilt boundaries in polycrystalline W has been calculated by computer simulation methods. The calculations were carried out with the LAMMPS software package using the potential of an embedded atom. The structures of point defects have been analyzed. It is shown that in the presence of intrinsic interstitial atoms in tilt boundaries, the structure of the latter around the interstitial atoms can be represented by a limited number of structural elements. The relationship between the energy of formation of point defects in grain boundaries and changes in the structure of boundaries is analyzed.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0088889