Short-range order and pair correlations in a binary solid solution with a square lattice |
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Authors: | S I Sadovnikov A A Rempel |
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Institution: | (1) Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, ul. Pervomaĭskaya 91, Yekaterinburg, 620219, Russia |
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Abstract: | Using the example of a disordered A y B 1 ? y solid solution whose atoms are distributed over squarelattice sites, it is shown that correlations in the first coordination shell inevitably cause correlations in the second and more distant coordination shells. These induced correlations decay with distance extending to the ninth coordination shell in a square lattice. The induced correlations are calculated as a function of the correlation in the first coordination shell for binary solid solutions with various compositions. This dependence is described by a third-degree polynomial in the first-shell correlation to within the computational accuracy. The coefficients of the polynomial calculated in this paper using computer simulation can be useful in developing short-range order theory and in calculating the phase diagrams of binary solid solutions. |
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