2020 年 13 巻 p. E19-006-1-E19-006-11
A materials-informatics technique for designing strong flat interfaces has been developed by use of advanced molecular simulations that can calculate the delamination energy as the adhesion strength. In this study, this technique is applied to the design of metals with strong adhesion to organic materials such as polyimide and DNA. At the first stage, the interatomic spacings were selected as the important, dominant metal parameters from four metal parameters (the short-distance and long-distance interatomic spacings, electronegativity, and surface energy density) by using sensitivity analysis based on the design-of-experiments method with the delamination-energy data calculated from advanced molecular simulations. At the second stage, the adhesion strength (delamination energy) was expressed as a function of the important metal parameters (i.e., the short-distance and long-distance interatomic spacings) by using a response-surface method (Kriging method). At the third stage, by solving the maximum-value problem of the function, it was found that the metal that has the same short-distance and long-distance interatomic spacings as those of organic materials has the strongest adhesion to the organic materials. Finally, it was found that the metal (Ni-12%Mn) whose lattice matches with polyimide has the strongest adhesion to polyimide and that the Zr/Dy/Y multilayer whose lattice matches with B-DNA's lattice has the strongest adhesion to B-DNA.