Invertible and Non-Invertible Alloy Ising Problems

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    Physical properties of alloys are compared as computed from 'direct' and 'inverse' procedures. The direct procedure involves Monte Carlo simulations of a set of local density approximation (LDA)-derived pair and multibody interactions {.nu.f}, generating short-range order (SRO), ground states, order--disorder transition temperatures, and structural energy differences. The inverse procedureinvolves 'inverting' the SRO generated from {.nu.j} via inverse-Monte Carlo to obtain a set of pair only interactions {}. The physical properties generated from {} are then compared with those from {.nu.f}. We find the following: (i) Inversion of the SRO is possible (even when {.nu.f} contains multibody interactions but {} does not). (ii) Nevertheless, the resulting probleminteractions {`.nu.f} agree with the input interactions {.nu.f} only when the problem is dominated by pair interactions. Otherwise, {} are very different from {.nu.f}. (iii) The same SRO pattern can be produced by drastically different sets {.nu.f}. Thus, the effective interactions deduced from inverting SRO are not unique. (iv) Inverting interactions deduced from inverting SRO are notunique. (iv) Inverting SRO always misses configuration-independent (but composition-dependent) energies such as the volume deformation energy G(x); consequently, the ensuing {} cannot be used to describe formation enthalpies or two-phase regions of the phase diagram, which depend on G(x).
    Original languageAmerican English
    Pages (from-to)519-523
    Number of pages5
    JournalSolid State Communications
    Issue number7
    StatePublished - 1997

    Bibliographical note

    Work performed by National Renewable Energy Laboratory and Institut fur Angewandte Physik, Eidengenossische Technische Hochschule Zurich, Zurich, Switzerland

    NREL Publication Number

    • NREL/JA-451-21417


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