Material design for the ceramics coating with high mold releasability by using molecular orbital calculations

　To explore the ceramic materials appropriate for the coatings with high mold releasability, molecular orbital (MO) calculations have been applied to the ceramics with NaCl structure, such as TiN, TiC, CrN, etc. Chemical bonding characters were evaluated based on the MO calculations, which were correlated to the experimental surface free energy. The dispersion and polar components of surface free energy indicated high correlation with the bond overlap population of the surface bonds and the net charge of inside atoms of the cluster models, respectively. Among the ceramic materials investigated, MoN had the lowest surface free energy, being expected to be most suitable as the ceramic coating material with high releasability

研究論文　環境物質工学科