APPLICATION OF ABINITIO METHODS FOR CALCULATIONS OF VOLTAGE AS A FUNCTION OF COMPOSITION IN ELECTROCHEMICAL-CELLS

Results of ab initio total-energy calculations are used to calculate effective atom-atom interactions in a lattice-gas model for the binary alloy Li(x)Al for 0 less-than-or-equal-to x less-than-or-equal-to 1. The statistical mechanics is solved at finite temperature to obtain the ab initio chemical potential of lithium in Li-Al alloys as a function of composition x. We compare our calculated results with the experimentally measured chemical potential from an electrochemical cell. Predicting chemical potentials from first principles will be important for understanding technologically important intercalation compounds used for advanced battery applications.