Monte Carlo simulation of diffusion in B2 ordered phase

M. Athènes, P. Bellon, G. Martin

Research output: Contribution to journalArticle


Atomic migration in an ordered binary alloy with B2 structure is studied by atomistic Monte Carlo simulations where atom migration results from exchanges with a single vacancy on a rigid lattice. Highly correlated vacancy sequences are observed and studied using improved residence time algorithms. Beside the classical 6-jump cycle a wide range of other correlated sequences is also identified. Furthermore, when interaction energies of the model present a high degree of asymmetry, two effects have been observed: tracer diffusion coefficient ratio can be as large as 4.5 which can be rationalized in terms of the identified sequences; diffusion coefficients exhibit an upward curvature below the order-disorder transition temperature. These two effects have been observed in some alloys such as CoGa and therefore can be qualitatively reproduced without the need to invoke a divacancy mechanism.

Original languageEnglish (US)
Pages (from-to)297-302
Number of pages6
JournalDefect and Diffusion Forum
StatePublished - Jan 1 1997


  • B2 phase
  • Monte-carlo simulations
  • Non-arrhenian behaviour
  • Vacancy cycles

ASJC Scopus subject areas

  • Metals and Alloys

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