Invertible and Non-invertible Alloy Ising Models

TLDR: In this article, the physical properties of alloys are compared as computed from ''direct'' and ''inverse'' procedures, where the direct procedure involves Monte Carlo simulations of a set of LDA-derived pair and multibody interactions, generating short-range order (SRO), ground states, order disorder transition temperatures, and structural energy differences.

Abstract: 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 procedure involves ``inverting'' the SRO generated from {\nu_f} via inverse-Monte-Carlo to obtain a set of pair only interactions {\tilde{\nu}_f}. The physical properties generated from {\tilde{\nu}_f} are then compared with those from {\nu_f}. We find that (i) inversion of the SRO is possible (even when {\nu_f} contains multibody interactions but {\tilde{\nu}_f} does not) but, (ii) the resulting interactions {\tilde{\nu}_f} agree with the input interactions {\nu_f} only when the problem is dominated by pair interactions. Otherwise, {\tilde{\nu}_f} 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 SRO always misses configuration-independent (but composition- dependent) energies such as the volume deformation energy G(x); consequently, the ensuing {\tilde{\nu}_f} cannot be used to describe formation enthalpies or two-phase regions of the phase diagram, which depend on G(x).