Molecular dynamics study the effect of the ratio Ca/Al on CaO-Al2O3-SiO2 structure | Zendy

Zhu Cai-Zhen | Zendy; Peixin Zhang | Zendy; XU Qiming | Zendy; Jianhong Liu | Zendy; Xiangzhong Ren | Zendy; Qianling Zhang | Zendy; Liping Li | Zendy; Linlin Li | Zendy

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Molecular dynamics study the effect of the ratio Ca/Al on CaO-Al2O3-SiO2 structure

Author(s) -

Zhu Cai-Zhen,

Peixin Zhang,

XU Qiming,

Jianhong Liu,

Xiangzhong Ren,

Qianling Zhang,

Liping Li,

Linlin Li

Publication year - 2006

Publication title -

acta physica sinica

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.

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