Study on the structure and characteristic of dicalcium silicate with quantum chemistry calculations

✍ Scribed by Feng Xiuji; Min Xinmin; Tao Congxi

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 289 KB
• Volume: 24
• Category: Article
• ISSN: 0008-8846
• DOI: 10.1016/0008-8846(94)90116-3

✦ Synopsis

The structure and characteristics of 13 and 7 dicalcium silicate (C2S), cement clinker minerals, have been studied by the self-consistent-field discrete variational Xa method (SCF-DV-Xa), one of the quantum chemistry calculating methods. The results show that there are less differences of Si-O bonds between 13 and Y-C2S, the non-regular octahedra of [Ca06] with distortion is more stable than the regular one without distortion, and the main reason why 13 -C2S possesses higher hydraulic reactivity than 7 -C2S lies in the weaker Ca-O ionic bond in 15-C2S.