A report is given on the progress of an ab initio molecular dynamics simulation of liquid Li12Si7. This material has been extensively investigated experimentally (e.g., neutron diffraction). Some structural properties (partial pair distribution functions, angle distribution, Bhatia-Thornton partial structure factors) are discussed and it is demonstrated that elements of the solid state structure (low Si coordination, a preferred SiSiSi angle) are preserved in the liquid state. Also some first results on diffusion coefficients are presented.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Materials Chemistry