ABINITIO MOLECULAR-DYNAMICS STUDY OF LIQUID LI12SI7

A report is given on the progress of an ab initio molecular dynamics s imulation of liquid Li12Si7. This material has been extensively invest igated experimentally (e.g., neutron diffraction). Some structural pro perties (partial pair distribution functions, angle distribution, Bhat ia-Thornton partial structure factors) are discussed and it is demonst rated that elements of the solid state structure (low Si coordination, a preferred Si-Si-Si angle) are preserved in the liquid state. Also s ome first results on diffusion coefficients are presented.