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Lattice-Gas-Decomposition Model for Vacancy Formation Correlated with B2 Atomic Ordering in Intermetallics

  • A. Biborski (a1), L. Zosiak (a1), R. Kozubski (a1) and V. Pierron-Bohnes (a2)

Abstract

Thermal vacancy formation correlated with atomic ordering was modelled in B2-ordering A-B binary intermetallics. Ising Hamiltonian was implemented with a specific thermodynamic formalism for thermal vacancy formation based on the phase equilibria in a lattice gas composed of atoms and vacancies. Extensive calculations within the Bragg-Williams approximation [1] were followed by Semi-Grand Canonical Monte Carlo (SGCMC) simulations. It has been demonstrated that for the atomic pair-interaction energies favouring vacancy formation on A-atom sublattice, equilibrium concentrations of vacancies and antisite defects result mutually proportional in well defined temperature ranges. The effect observed both in stoichiometric and non-stoichiometric (both A-rich and B-rich) binary alloys was interpreted as a tendency for triple defect formation. In B-rich alloys vacancy concentration did not extrapolate to zero at 0 K, which indicated the formation of constitutional vacancies. Energetic conditions for the occurrence of the effects were analysed in detail. The modelled temperature dependence of vacancy concentration in the B2-ordering A-B binaries with triple defects will be included in the Kinetic Monte Carlo (KMC) simulations of chemical ordering kinetics in these systems with reference to the experimental results obtained for NiAl [2].

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1. Biborski, A., Zosiak, L., Kozubski, R., Pierron-Bohnes, V., Intermetallics 17, 46, (2009).
2. Kozubski, R., Kmieć, D., Partyka, E., Danielewski, M., Intermetallics 11, 897 (2003).
3. Schaefer, H.-E., Frenner, K., Würschum, R., Intermetallics, 7, 277 (1999).
4. Wasilewski, R. J., J. Phys. Chem. Solids 29, 39 (1968).
5. Oramus, P., Kozubski, R., Pierron-Bohnes, V., Cadeville, M.C., Pfeiler, W., Phys.Rev.B 63, 174109/1-14, (2001).
6. Schapink, F. W., Scr. Metall. 3, 113 (1969).
7. Kozubski, R., Acta.Metall.Mater. 41, 2565 (1993).
8. Binder, K., Lebowitz, J.L., Phani, M.K., Kalos, M.H., Acta Metall. 29, 1655 (1981).
9. Aranovich, G.L., Erickson, J.S., Donohue, M. D., J. Chem. Phys. 120,11 (2004).
10. Landau, D.P., Dünweg, B., Laradji, M., Tavazza, F., Adler, J., Cannavaccioulo, L., Zhu, X., Lect. Notes Phys. 703, 127 (2006).

Lattice-Gas-Decomposition Model for Vacancy Formation Correlated with B2 Atomic Ordering in Intermetallics

  • A. Biborski (a1), L. Zosiak (a1), R. Kozubski (a1) and V. Pierron-Bohnes (a2)

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