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Application of DV-X$alpha$ Method to ${gamma}$-2CaO.SiO$_2$
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  • Application of DV-X$alpha$ Method to ${gamma}$-2CaO.SiO$_2$
저자명
Yamaguchi. Norio,Fujimori. Hirotaka,Ioku. Koji,Goto. Seishi,Nakayasu. Tetsuo
간행물명
The Korean journal of ceramics
권/호정보
2000년|6권 4호|pp.339-342 (4 pages)
발행정보
한국세라믹학회
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

In the present study, we attempted to apply DV-X$alpha$ method to expressing the reactivity of materials. The expression of reactivity was discussed by comparison between ${gamma}$-C$_2$G having hydraulic activity and ${gamma}$-C$_2$S not having hydraulic activity at normal conditions. It was found that the model cluster used for calculation can finely reproduce the bulk and surface states using with and without point charge, respectively. The hydration state was also represented by placing OH ̄ on the surface of the cluster. It was calculated that the bond strength of the first layer (as surface) was bigger than that of inner layers (as bulk) for ${gamma}$-C$_2$S while that of the first layer for ${gamma}$-C$_2$G was smaller than that of inner layers. Subsequently a model in which OH ̄ is coordinated on Ca at the surface was also calculated. The bond strength with OH ̄ was stronger than that without OH ̄, while for ${gamma}$-C$_2$G the bond strength with OH ̄ was weaker than that without OH ̄. From these results, it is concluded that the hydraulic activity depends on whether the bond strength for hydrated state becomes weaker than that unhydrated state or not.