First-principles calculations of vacancy–solute element interactions in body-centered cubic iron
Autor: | Naoki Soneda, Toshiharu Ohnuma, Misako Iwasawa |
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Rok vydání: | 2009 |
Předmět: |
Materials science
Polymers and Plastics Fission Binding energy Metals and Alloys chemistry.chemical_element Crystal structure Cubic crystal system Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Crystallography Transition metal chemistry Chemical physics Vacancy defect Atom Physics::Atomic and Molecular Clusters Ceramics and Composites Carbon |
Zdroj: | Acta Materialia. 57:5947-5955 |
ISSN: | 1359-6454 |
DOI: | 10.1016/j.actamat.2009.08.020 |
Popis: | We have studied the vacancy–solute atom interactions in body-centered cubic Fe by means of first-principles calculations to obtain a better understanding of them for the application of ferritic steels, which are very important structural materials for fission and fusion reactors. The interactions between a vacancy and carbon/nitrogen interstitial atoms are studied in detail to obtain the binding energies and stable structures of the complexes. Substitutional atoms of 3d transition metals, such as Sc, Ti, V, Cr, Mn, Co, Ni, Cu and Zn, and of other important elements Si, P, S and Mo, are also studied to obtain their binding energies with a vacancy. The origin of the binding energies is discussed from the viewpoints of electronic structures and the distortion of the crystalline lattice. |
Databáze: | OpenAIRE |
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