Atomic Structure in the Vicinity of Nanovoids and Features of These Defects
Many properties of metals are determined by the defects, such as point defects, their complexes and nanovoids, whereas properties of these defects are generally related to the changes in atomic structure in the vicinity of these defects. In this work, recently developed approach is applied to simula...
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| Datum: | 2013 |
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| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут металофізики ім. Г.В. Курдюмова НАН України
2013
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| Schriftenreihe: | Металлофизика и новейшие технологии |
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| Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/104223 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Atomic Structure in the Vicinity of Nanovoids and Features of These Defects / A.B. Germanov, I.V. Ershova, E.V. Kislitskaya, A.V. Nazarov, A.G. Zaluzhnyi // Металлофизика и новейшие технологии. — 2013. — Т. 35, № 10. — С. 1319-1331. — Бібліогр.: 14 назв. — рос. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | Many properties of metals are determined by the defects, such as point defects, their complexes and nanovoids, whereas properties of these defects are generally related to the changes in atomic structure in the vicinity of these defects. In this work, recently developed approach is applied to simulate vacancy complexes and nanovoids. A developed model on the basis of Molecular Statics is used to investigate the atomic structure peculiarities in the vicinity of vacancy complexes and nanovoids, and the atomic displacements in the elastic medium surrounding the computational cell are determined in a self-consistent manner. The second part of the work is concerned with the study of atomic structure changes under temperature increasing within the new model based on Molecular Dynamics. Within the scope of this model, coordinates of the atoms in the area nearby of vacancy complex or nanovoid surface are averaged, during a simulation. Obtained mean positions of atoms are used for calculation of averaged interatomic distances; that allows determining lattice-parameter temperature dependence and then temperature-determined changes of atomic structure in the defects’ vicinity. Simulation is performed for various f.c.c. and b.c.c. metals. For these metals, thermal expansion data are obtained, and the change of atomic structure in the defects’ vicinity is determined from temperature increase. |
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