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A computational study of hcp Ti and Zr stepped surfaces

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Abstract

The structure and energetics of ledge pairs (atomic steps) in surfaces \( (0001),\,(10\bar 10),\,(1\bar 210) \) of hcp Zr and Ti are studied by computer simulation using embedded-atom-type interatomic potentials. The configurations considered are the face-to-face, back-to-back, sequential, and double, according to their cross-sectional view. Ledge and kink formation and interaction energies are obtained. Vacancies and adatoms are introduced to study their formation and migration energies in interaction with the ledges. But for one case (surface \( (10\bar 10) \)) it is found that ledges are preferred sites for vacancy and adatom formation; also, their overall effect on diffusion is predicted to be small. The results indicate that the effect of ledges can be neglected beyond a few atomic distances.

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Acknowledgements

Financial support from Agencia Nacional de Promoción Científica y Tecnológica through subsidy PICT-1206164 is gratefully acknowledged.

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Authors and Affiliations

  1. Departamento de Materiales, CNEA, Avda. Gral. Paz 1499, 1650, San Martín, Argentina

    M. I. Pascuet, R. C. Pasianot & A. M. Monti

  2. CONICET, Rivadavia 1917, Piso 4, 1033, Buenos Aires, Argentina

    R. C. Pasianot

Authors
  1. M. I. Pascuet
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  2. R. C. Pasianot
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  3. A. M. Monti
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Correspondence to A. M. Monti.

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Pascuet, M.I., Pasianot, R.C. & Monti, A.M. A computational study of hcp Ti and Zr stepped surfaces. J Mater Sci 41, 6207–6214 (2006). https://doi.org/10.1007/s10853-006-0363-6

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  • DOI: https://doi.org/10.1007/s10853-006-0363-6

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