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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
physics and astronomy
Ab initio study of Kr in hcp Ti: Diffusion, formation and stability of small Kr-vacancy clusters
Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Volume 267, No. 18, Year 2009
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Description
Ab initio electronic structure calculations have been performed to study the formation and migration of Kr impurities, and the stability of small Kr-vacancy clusters for clusters with up to four vacancies and four Kr atoms, in hcp Ti. Both the substitutional and the interstitial configurations of Kr are found to be stable. The octahedral configuration is however found to be more stable than the tetrahedral. Interstitial Kr atoms are shown to have attractive interactions and a low migration barrier, suggesting that, at low temperature, Kr bubble formation is possible, even in the absence of vacancies. We also find vacancy clusters to be stable. The binding energies of an interstitial Kr atom and a vacancy to a Kr-vacancy cluster are obtained from the calculated formation energies of the clusters. The stability of small-vacancy clusters is found to be dependent on Kr-vacancy ratio. The trends of the calculated binding energies are discussed in terms of providing further insights on the behaviour of Kr in implanted Ti. © 2009 Elsevier B.V. All rights reserved.
Authors & Co-Authors
Raji, Abdulrafiu T.
South Africa, Cape Town
University of Cape Town
Scandolo, Sandro
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Mazzarello, Riccardo
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Italy, Trieste
Scuola Internazionale Superiore Di Studi Avanzati
Nsengiyumva, Schadrack
South Africa, Cape Town
University of Cape Town
Härting, Margit
South Africa, Cape Town
University of Cape Town
Britton, David Thomas
South Africa, Cape Town
University of Cape Town
Statistics
Citations: 6
Authors: 6
Affiliations: 4
Identifiers
Doi:
10.1016/j.nimb.2009.06.017
ISSN:
0168583X