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Author Feibelman, P. J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ TITANIUM ♦ HCP LATTICES ♦ SURFACE PROPERTIES ♦ ZIRCONIUM ♦ EPITAXY ♦ LAYERS ♦ BOND LENGTHS ♦ DIMERS ♦ STRESS RELAXATION
Abstract First-principles calculations predict 7.8{percent} and 6.3{percent} contractions of the outermost layer spacings of Ti(0001) and Zr(0001). Charge smoothing, slight at close-packed metal surfaces, cannot explain such large relaxations. Bond-order bond-length correlation is a more promising concept. Bonds to undercoordinated Ti or Zr should be unusually short, given the small ratio, {approximately}0.7, of dimer bond length to nearest-neighbor distance for these elements. {copyright} {ital 1996 The American Physical Society.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-05-01
Publisher Department Sandia National Laboratory
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 53
Issue Number 20
Organization Sandia National Laboratory


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