JaLCDOI 10.18926/fest/52229
Title Alternative Material design for the ceramics coating with high mold releasability by using molecular orbital calculations
FullText URL fest_019_022_025.pdf
Author Nanba, Tokuro| Fujihara, Jiro| Sakida, Shinichi| Benino, Yasuhiko|
Abstract  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
Keywords Material design Ceramic coating Releasability Molecular orbital calculation
Publication Title 岡山大学環境理工学部研究報告
Published Date 2014-03
Volume volume19
Issue issue1
Start Page 22
End Page 25
ISSN 2187-6940
language 日本語
File Version publisher
NAID 120005394644