First principles molecular dynamics of a liquid Li-Na alloy

We are reporting first principles molecular dynamics simulations of a liqui d Li-Na alloy. In agreement with experimental data for the structure, our r esults suggest that a tendency for homocoordination reflecting dominant Li- Li and Na-Na correlations determines the structure of liquid Li-Na. This co nclusion is based on the analysis of the short-range order of the alloy fro m the calculation of the partial pair distribution functions and radial con centration correlation function. (C) 1999 Published by Elsevier Science B.V . All rights reserved.