Open AccessMolecular dynamics study the effect of the ratio Ca/Al on CaO-Al2O3-SiO2 structure
Author(s) -
Zhu Cai-Zhen,
Peixin Zhang,
Xu Qi-Ming,
Jianhong Liu,
Ren Xiang-zhong,
Qianling Zhang,
Hong Wei-liang,
Linlin Li
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.4795
Subject(s) - natural bond orbital , aluminium , materials science , microstructure , polymerization , network structure , molecular dynamics , bridging (networking) , density functional theory , chemistry , composite material , polymer , computer science , computational chemistry , computer network , machine learning
The microstructure of CaO-Al2O3-SiO2(CAS)glass system is studied by molecular dynamics method.When Ca/Al equals to 1/2,which is called tectosilicate glass system,CAS is not a totally full network as conventional theories,but with some Non-Bridging Oxygen(NBO).The theoretical result proves Stebins's experimental conclusion.The result also reveals that when the ratio of Ca/Al is greater than 1/2 Al is preferred inserting in polymerized network to the end of polymerized network,when the ratio of Ca/Al is less than 1/2,the situationis is contrary.The “aluminium avoidance” principle believes that Al—O—Al linkages are energetically less favorable than Al—O—Si linkages in CAS glass system.However when the ratio of Ca/Al alters down across 1/2,there are some Al—O—Si linkages change to Al—O—Al and Si—O—Si linkages.