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Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams

Tan, Teck L.University of Illinois at Urbana-Champaign2011

… of thermodynamic quantities and prediction of phase diagrams. The CE Hamiltonian is expanded in terms of correlation functions of all geometric cluster entities on a fixed lattice, forming a basis set that spans the entire alloy configuration space on the lattice. The coefficients in the CE are …

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