RT Journal Article
T1 Aluminum incorporation to dreierketten silicate chains
A1 Manzano, H.
A1 Dolado, J. S.
A1 Ayuela, A.
AB This work explores, from a theoretical viewpoint, the aluminum incorporation into silicate chains with dreierketten conformation relevant in the cementitious calcium-silicate-hydrate (C-S-H) gel and in other minerals, such as wollastonite and hillebrandite. To this end, we have investigated by means of ab initio calculations both the stability and the formation of aluminosilicate chains. Our results show that only certain aluminosilicate chains are stable, namely, those whose tetrahedra length m obey the m ) 3n - 1 rule with n ) 1, 2, 3,..., in agreement with experiments. Moreover, our detailed analyses explain why Al ions prefer the bridging sites and introduce new insights on the growth process.
SN 1520-6106
YR 2009
FD 2009-03-05
LK https://hdl.handle.net/11556/4035
UL https://hdl.handle.net/11556/4035
LA eng
NO Manzano , H , Dolado , J S & Ayuela , A 2009 , ' Aluminum incorporation to dreierketten silicate chains ' , Journal of Physical Chemistry B , vol. 113 , no. 9 , pp. 2832-2839 . https://doi.org/10.1021/jp804867u
DS TECNALIA Publications
RD 30 jul 2024