2020 Volume 23 Issue 1 Pages 105-111
We have developed a materials-informatics technique for efficiently designing the best materials with strong adhesion by combining an orthogonal array with a response-surface method. In this technique, molecular-dynamics simulations were used to evaluate the adhesive fracture energy that is needed to cause interface fractures. This fracture energy is defined as the difference between the potential energy of the material-attached state and that of the material-detached state. As an example, we simulated the adhesion strength between a metal and a polystyrene resin, as used for electronics devices. By analyzing the simulation data with the informatics technique, a metal with a short-side lattice constant, a = 0.247 nm and one with a long-side lattice constant, b = 0.428 nm were found to provide the strongest adhesion to the resin. From these lattice-constant conditions, a multilayered Ni/Mn/Co was efficiently selected as the best metal.
