Molecular dynamic–molecular orbital combined study on the solid state interfacial reaction under mechanical stressing

A feature article based on the authorsʹ works is given on the formation mechanisms of heterometalloxane bonds (HMB) at the solid interface between two dissimilar oxides or hydroxides under mechanical stress. After reviewing present understanding of HMB formation and associated technological advantages, principle and examples of computational analysis of HMB formation process are illustrated by using a molecular dynamics (MD) calculation and a discrete variational (DV)-Xα method, i.e. one of the molecular orbital (MO) calculation methods. Emphasis is laid on the importance of the states of low coordination and lower symmetry of the crystal field. Both states are easily acquired in a binary (hydr)oxide system under mechanical stress and play significant roles on the change of electronic states toward HMB formation and stabilization.