'Institute of Systematics and Evolution of Animals, Polish Academy of Sciences'
Abstract
We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram
based on the cluster expansion formalism coupled with the use of (i) bond length-dependent
transferable force constants and lattice dynamics calculations to model of vibrational disorder
and (ii) lattice gas Monte Carlo simulations to model configurational disorder. These calculations
help settle the existence of additional phases in the Cu-Li phase diagram that have been
postulated, but not yet clearly established. Our calculations predict the presence of at least one
additional phase and the associated predicted phase transitions are consistent with our
electrochemical measurements, which exhibit clear plateaus in the electromotive force-composition curve