Interaction of O-Y and O-Y-Ti clusters embedded in bcc Fe with He, vacancies and self-interstitial atoms

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Muthu VallinayagamJürgen Faßbender

Abstract

Calculations based on density functional theory are performed to investigate the interaction of O-Y and O-Y-Ti clusters in bcc Fe with He atoms, vacancies (v) and self-interstitial atoms (SIA). The four different cluster structures studied in our previous work (J. Phys.: Condens. Matter 31 095701) are considered. He, v and SIA are inserted on different positions inside and in the environment of the clusters, the total energy of the corresponding supercell is minimized and the binding and incorporation energy of the three kinds of defects is determined. He in the center of a cage-like (CL) cluster is more stable than on interfacial vacant sites (IVS). In CL O-Y clusters He on an IVS is more stable than in the cluster structure with oxygen in the center, whereas there is no significant difference between the two kinds for clusters with Ti. Up to a distance of 1.5 times the iron lattice constant from the cluster center He is not stable on most of the octahedral and tetrahedral interstitial sites in the Fe matrix near the interface. Instead He is shifted towards positions closer to the cluster. Relaxation occurs to known IVS as well as to previously unknown interfacial interstitial sites. Moreover, two or three He atoms are placed ...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Aug 15, 1989·Physical Review. B, Condensed Matter·M Methfessel, A T Paxton
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Mar 24, 2005·Physical Review Letters·Tatiana SeletskaiaG M Stocks
Nov 26, 2010·The Journal of Physical Chemistry. a·Debashis BandyopadhyayPrasenjit Sen
Nov 3, 2016·Physical Chemistry Chemical Physics : PCCP·Thomas DanielsonCeline Hin
Dec 20, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Muthu VallinayagamJürgen Faßbender

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