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Effective Hamiltonians, when used in tandem with statistical mechanicstechniques, offer a rigorous connection between 0 Kelvin ab-initio predictionsand finite temperature experimental observations. For alloys, cluster expansionHamiltonians can coarse-grain out the complex, many-body electron problem ofdensity functional theory, yielding a series of simple site-wise basisfunctions (e.g., products of site occupancy variables) on an atomic scale. Theresulting energy polynomial is computationally inexpensive, and hence suitablefor the (tens of) thousands of calculations of large systems required bystochastic methods. We present a new method to run the statical mechanicsproblem "in reverse", using high-temperature observations and thermodynamicconnections to construct an effective Hamiltonian and thereby predict the 0Kelvin energy spectrum and associated ground states. By re-examining thecluster expansion formalism through the lens of entropy-maximizationapproaches, we develop an algorithm to select clusters and determine clusterinteractions using only a few, high-temperature experiments on disorderedphases. We demonstrate that our approach can recover not only the stable groundstates at 0 Kelvin, but also the full phase behavior for three realistictwo-dimensional and three-dimensional alloy test-cases.

Recovering 0 Kelvin Effective Hamiltonian Parameters from High-Temperature Disordered Phases