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Tilt Boundaries In BCC Metals:Comparison of Results Using Different Interatomic Interactions

  • S. M. Foiles (a1), M. S. Daw (a1) and R. B. Phillips (a1)

Two classes of interatomic interactions, the embedded atom method and the model generalized pseudopotential theory are used to calculate the structure of tilt boundaries in bcc metals.These interactions differ in the inclusion of explicitlyangular dependent interactions. The results show that these different models of the interactions can lead to qualitatively different predictions for the atomic structure of the boundary. The applicability of the embedded atom method to bcc transition metals is also discussed.

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8 see for example, Rebonato, R. and Broughton, J. Q., Philos. Mag. Lett. 55, 225 (1987);
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13 The expression for the vacancy formation energy in terms of u(R) is only approximate. It ignores second order and higher contributions from the change in the electron density at the atoms adjacent to the vacancy. These higher order contributions typically make only a small (< 0.1 eV)contribution to the vacancy formation energy.
14 see for example, Baskes, M. I. and Melius, C. F., Phys. Rev. B 20, 3197 (1979).
15 Work is in progress to incorporate the density dependence of the multi-ion interactions; J. A.Moriarty, private communication.
16 Moriarty, J. A., private communication.
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