Density functional study of H–Fe vacancy interaction in bcc iron

The Fe-H interaction in the vicinity of a vacancy in bcc iron was studied within the framework of the density functional theory and the findings compared with previous results obtained by semiempirical molecular orbital methods. Calculations were performed using an iron cluster containing 12 atoms a...

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Veröffentlicht in:	Journal of physics. Condensed matter 2004-10, Vol.16 (39), p.6907-6916
Hauptverfasser:	Pronsato, M Estela, Pistonesi, Carolina, Juan, Alfredo
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Defects and impurities in crystals microstructure Exact sciences and technology Physics Point defects (vacancies, interstitials, color centers, etc.) and defect clusters Structure of solids and liquids crystallography
Online-Zugang:	Volltext
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