Materials Informatics Technology for Using Bio-based Materials

A materials-informatics technology 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 biobased materials such as a plant-derived resin (polyamide 11) and DNAs are eco-friendly materials with carbon neutrality, these materials are considered as semiconductor package substrates and insulating materials. So, the developed informatics technology is applied to the interfaces between polyamide 11 and ceramics used as fillers. At the first stage, the lattice constants were selected as the important, dominant ceramic parameters from four ceramic parameters (the shortside and long-side lattice constants, surface energy density, and cohesive energy) by using sensitivity analysis based on the orthogonal array 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 ceramic parameters (i.e., the short-side and long-side lattice constants) 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 interface was obtained when the lattice misfits between ceramics and polyamide 11 were zero. By using yttria-doped zirconia as a ceramic material, the strongest interface between polyamide 11 and ceramics was obtained because the coherent interface with no lattice misfit was obtained.