Line diagram creation device, analysis device, analysis method, and analysis program

Abstract

This can improve the accuracy of analyzing the properties of materials that form crystals. [Solution] The diagram creation apparatus according to the present invention has a diagram creation unit that creates a diagram showing the relationship between the separation distance between a first substrate made of one compound and a second substrate made of the other compound, and the total force applied to the atoms constituting the interface between the pair of substrates, in a crystal model in which substrates made of a pair of compounds that form a pair of crystals are stacked. The diagram creation unit moves the second substrate away from the first substrate by a predetermined distance, fixes the movement of atomic groups that do not affect the adhesion of the interface between the pair of substrates, optimizes the atomic groups that affect the adhesion of the interface between the pair of substrates, releases the fixing of atomic groups that do not affect the adhesion of the interface between the pair of substrates in the optimized crystal model, calculates the total value, and repeats the process from moving the second substrate to calculating the total value until the first substrate and the second substrate are separated, and creates a diagram plotting the total value for each separation distance.

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