岡山大学環境理工学部研究報告 ISSN 2187-6940
Published by Faculty of Environmental Science and Technology, Okayama University

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分子軌道計算による高い離型性を有するセラミックスコーティングの材料設計

Fujihara, Jiro
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
Note
研究論文 環境物質工学科
ISSN
2187-6940
NAID