CRYSTALLIZATION OF DIPOLAR HARD-SPHERES - DENSITY-FUNCTIONAL RESULTS

We investigate the thermodynamic conditions under which an isotropic d ipolar hard sphere fluid freezes into an unpolarized or ferroelectric crystalline state by minimizing a free-energy functional. This functio nal is based on the direct correlation function of the isotropic fluid , calculated by reference hypernetted chain integral equations. In the framework of our approach, the ferroelectric fluid phase, found in si mulations, is surpassed by a ferroelectric body-centered tetragonal cr ystal. (C) 1998 American Institute of Physics.