First-principles molecular-dynamics simulations of some ionic liquid alloys

Presently four alkali-group IV liquid alloys have been studied by means of FPMD. These are KSi [116], NaSn [119], CsPb and Li12Si7. The trends in going from one to the other, as found by the simulations, are in accordance with Geertsma's stability diagram (figure 1.3): liquid LiSi is in the non-clustering region (a solid compound exists but does not have tetrahedral geometry [45]), both liquid CsPb and liquid KSi are well inside the clustering region where KSi has the deepest gap. A possible exception is NaSn. ... Zie: Conclusion and otlook