Properties of helium defects in bcc and fcc metals investigated with density functional theory

The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory (DFT). The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, bu...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2009-08, Vol.80 (5), Article 054104
Hauptverfasser:	Zu, X. T., Yang, L., Gao, F., Peng, S. M., Heinisch, H. L., Long, X. G., Kurtz, R. J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculation ATOMS bcc metals CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DEFECTS fcc metals FUNCTIONALS HELIUM Helium properties INTERSTITIALS MAGNETISM POLARIZATION SPIN STABILITY
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