FAILURE OF LINEAR-RESPONSE-THEORY FOR NAK ALLOYS

As we previously did for Na, we calculate the Gibbs free energy of liquid and solid using linear-response-theory and molecular dynamics to obtain its melting temperature. The agreement with experiment is even better than that obtained for Na. We then attempted to determine the formation enthalpy of liquid and solid NaK alloys without success and discuss possible reasons for the failure of the method to yield agreement with experiment.