Materials Informatics Technology for Using Eco-Friendly Materials

A materials-informatics technique for designing stable and strong interfaces has been developed by use of advanced molecular simulation that can calculate the delamination energy as the adhesion strength. Because DNAs are considered as biodegradable materials for electrical wires or semiconductor package substrates, this technique is applied to the interfaces between DNAs and inorganic materials such as metals and ceramics. At the first stage, the interatomic spacings were selected as the important, dominant metal parameters from four inorganic-materials 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 simulation. At the second stage, the adhesion strength (delamination energy) is 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 strongest interfaces were obtained when the short-distance and long-distance interatomic spacings of DNAs are the same as those of metals has the strongest adhesion to the inorganic materials. By using the mixture of Z-DNA or A-DNA with common B-DNA, strongest interface between the DNA film and inorganic materials was obtained because the coherent interface with no lattice mismatch was obtained.