METHOD FOR CALCULATING SURFACE ENERGY OF IONIC CRYSTAL AND METHOD FOR EVALUATING CRYSTAL GROWTH DIRECTION OF IONIC CRYSTAL

摘要

PROBLEM TO BE SOLVED: To provide a method for simply comparing the magnitudes of the surface energy of an ionic crystal and to provide a method for evaluating the growth direction of an ionic crystal.;SOLUTION: The problem can be solved by assigning in an ionic crystal possessing a pair of sufficiently broad surfaces and a sufficient thickness a corrected charge and a formal charge to each ion appearing on the surfaces and each ion situated inside the crystal, respectively and by evaluating the energy of a structure of the ionic crystal having the pair of the surfaces by using the Ewald method. By thus specifying the surface with the lowest energy, the direction of the crystal growth of the ionic crystal can be predicted.;COPYRIGHT: (C)2012,JPO&INPIT