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Abstract

A method for analyzing behavior of a structure made of a micro-inhomogeneous material, whose micro-structure includes plural constituent materials, and for optimally designing the micro-structure, uses a unified procedure of a molecular simulation method and a homogenization analysis. According to the method, the behavior of the micro-inhomogeneous material structure is analyzed and the micro-structure is optimally designed by (a) finding particle-data, such as positions, velocities and/or accelerations of all particles of atoms and/or molecules of the constituent materials of the micro-inhomogeneous material under given physicochemical conditions by using a molecular simulation method; (b) applying a statistical thermodynamics procedure to the particle-data for determining volume-averaged material properties, which are called bulk properties of constituent materials and of the interfaces of the micro-inhomogeneous material; (c) applying a homogenization analysis for a set of differential equations in which the bulk properties are used for predicting behavior of the structure, and calculating field variables distributed in the micro-inhomogeneous material; (d) comparing the field variables in each constituent material with a predetermined material standard of the field variables for judging whether or not the predetermined physicochemical conditions are feasible for the constituent materials; (e) if not, changing the predetermined physicochemical conditions, and applying the steps (a) to (d) repeatedly; (f) if the micro-inhomogeneous material is an artificial product, judging whether or not the micro-structure is appropriate in the sense that the field variables are allowable; and (g) if not, applying the steps (a) to (f) repeatedly after changing geometry and/or type of at least one of the constituent material(s).

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