MOLECULAR DYNAMIC SIMULATIONS FOR CRYSTALLIZATION OF METALLIC LIQUIDS UNDER DIFFERENT PRESSURES

Molecular-dynamics simulations, using 500 particles, have been performed in order to study the crystallization of supercooled liquid Na under 1 and 2000 atm of pressure. The pseudopotential method is used in order to explicitly include conduction electron contributions, which are found to require careful evaluation by the method of a two-dimensional interpolation. The liquid and crystal structures are analyzed using a pair analysis technique. Under the above increase in pressure and with the same cooling rate, the liquid-bcc phase transition point shifts upward by approximately 25 K and the transition zone narrows.