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Constant temperature and pressure monte carlo study of the order-disorder transition of Cu3Au

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Interface Science

Abstract

An N-body potential is found for the intermetallic Cu3Au and is tested for both the static and dynamic properties. This potential is a better approximation than the pair potentials and can be used for the description of defects and the relaxation effects on the order-disorder transition. It is the first time that such a potential can reproduce the dynamical properties of a first-order phase transition. Although the transition temperature is lower than the experimental findings by 25%, it is found that many of the macroscopic properties change at the critical point in a steplike fashion and have, compared to known experimental data, the correct discontinuity. This is quite remarkable since all the parameters have been determined at T=0 K. Also the chemical potential difference between Cu and Au is determined for the stoichiometry of Cu3Au. This quantity is continuous at the transition temperature and shows a discontinuity in its slope.

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Authors and Affiliations

  1. Physics Department, Aristotle University of Thessaloniki, GR-54006, Greece

    H. M. Polatoglou & G. L. Bleris

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  1. H. M. Polatoglou
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  2. G. L. Bleris
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Polatoglou, H.M., Bleris, G.L. Constant temperature and pressure monte carlo study of the order-disorder transition of Cu3Au. Interface Sci 2, 31–44 (1994). https://doi.org/10.1007/BF00188817

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