Materials design system and storage medium storing computer program for causing computer system to analyze stable structure or dynamic behavior of system at atomic or molecular level to assist materials design based on this analysis

摘要

Disclosed is a materials design system for obtaining the structural stability or dynamic behavior of an aperiodic system (S.sup. 2) , which includes a reference system S.sup.0 processing unit (1-1), an aperiodic system S.sup.2 processing unit (1-2), an interatomic potential processing unit (1-3), a reference system S.sup.0 calculation unit (1-4), an aperiodic system S.sup.2 calculation unit (1-5), an MM calculation unit (1-6) for analyzing the stable structure, and an MD calculation unit (1-7) for analyzing the dynamic behavior. The structure of the aperiodic system (S.sup.2) is described on the basis of a deviation from a reference system (S.sup.0). When the potential energy of the aperiodic system (S.sup.2) and the force acting on each atom or each molecule of the aperiodic system (S.sup.2) are to be calculated, calculation is performed within a unit cell of the reference system (S.sup.0) and a predetermined range (region where lattice relaxation is taken into consideration) containing the disorder in the aperiodic system (S.sup.2). According to this arrangement, in materials design, the stable structure or dynamic behavior of a system containing a disorder (aperiodic system (S.sup.2)) can be efficiently calculated without approximation.