Patent ID: 6038514
Filing Date: 2000-03-14
Classification: B01J,C40B,G16C

Abstract:
A materials design system which analyzes a structural stability or dynamic behavior of an infinite system (aperiodic system S.sup.2) having a completely isolated local disorder at an atomic or molecular level, thereby assisting materials design, comprising:a reference system S.sup.0 processing unit for processing a physical quantity of an infinite system (reference system S.sup.0) having no disorder, thereby defining the reference system S.sup.0 ;an aperiodic system S.sup.2 processing unit for processing a physical quantity of said aperiodic system S.sup.2 thereby defining the aperiodic system S.sup.2, and a list for making constituent atoms of said reference system S.sup.0 to correspond with those of said aperiodic system S.sup.2 in one-to-one correspondence to describe a structure of said aperiodic system S.sup.2 on the basis of a deviation from said reference system S.sup.0 ;a reference system S.sup.0 calculation unit for calculating an energy of said reference system S.sup.0 and a force acting on each atom or each molecule of said reference system S.sup.0 ;an aperiodic system S.sup.2 calculation unit for calculating an energy of said aperiodic system S.sup.2 and a force acting on each constituent atom of said aperiodic system S.sup.2 using the energy of said reference system S.sup.0 and the force acting on each constituent atom of said reference system S.sup.0, which are calculated by said reference system S.sup.0 calculation unit; andan aperiodic system MD calculation unit for repeatedly executing an MD calculation of the dynamic behavior of said aperiodic system S.sup.2 using a calculation result from said aperiodic system S.sup.2 calculation unit until a predetermined condition is met,wherein said aperiodic system MD calculation unit transfers the result of the MD calculation to said reference system S.sup.0 processing unit and said aperiodic system S.sup.2 processing unit each time the MD calculation is executed, so that the physical quantity of said reference system S.sup.0 and aperiodic system S.sup.2 are updated.