Two-structure model for simple metals

Abstract A dense part of simple-metal melts is the subject of investigation. The analysis of the liquid-metal structure is carried out by means of molecular dynamics simulation and the method of statistical geometry. The ‘snap-shots’ of MD-cells for liquid lead, sodium, and lithium near the melting point are analyzed in the correct simplicial subdivision. The exact criterion for identifying the tetrahedral simplexes of the dense part of liquid metal is offered. In order to compare the microstructure of the dense part of the liquid at different temperatures, the output computation for liquid sodium at 373 K and 698 K is presented. Now, one can strictly construct the dense part of any liquid consisting of almost perfect tetrahedra (connected in pairs by faces). These clusters (as the branched chains) are not crossed, i.e. they have no common faces.