RT Journal Article
T1 Experimental and theoretical high pressure study of calcium hydroxyaluminate phases
A1 Cuesta-García, Ana María
A1 Pawel, Rejmak
A1 Ayuela, Andrés
A1 Gómez-de-la-Torre, María de los  Ángeles
A1 Santacruz-Cruz, María Isabel
A1 Carrasco, Lucia F.
A1 Popescu, Catalin
A1 García-Aranda, Miguel Ángel
K1 Sincotrones
K1 Cristalografía por rayos X
AB Five calcium hydroxyaluminate phases have been investigated by synchrotron powder diffraction at high-pressure:two hydrogarnets, kuzelite, stratlingite and ettringite. The obtained bulk modulus, K0, for kuzelite,stratlingite and ettringite were 23(1), 27(1) and 30(3) GPa, respectively. Kuzelite and stratlingite underwenttransformations above 1 GPa likely releasing interlayer water. Kuzelite becoming markedly amorphous andstratlingite remained crystalline, K0= 58(6) GPa in the 1.5–5.5 GPa pressure range. The structural behavior forhydrogarnet samples is prone to the use of pressure transmitting media. K0 for Ca3Al2(OH)12 was 81(2) and76(2) GPa for silicone oil and alcohol mixture, respectively. A similar study for Ca3Al1.7Fe0.3(OH)12 yielded73(1) and 58(1) GPa for silicone oil and alcohol mixture, respectively. Atomistic calculations using periodic DensityFunctional Theory showed that the softening in iron-doped katoite, when compared to stoichiometrickatoite, can be assigned primarily to greater compressibility of Ca\\O dodecahedra, which overcompensatesstrengthening of hydrogen bonding between Al/Fe hydroxide groups.
PB Elsevier
SN 0008-8846
YR 2017
FD 2017
LK http://hdl.handle.net/10630/13632
UL http://hdl.handle.net/10630/13632
LA eng
NO Cement and Concrete Research 97 (2017) 1–10
NO This work has been supported by Spanish MINECO throughBIA2014-57658-C2-1-R and BIA2014-57658-C2-2-R, which is cofundedby FEDER, research grants. We also thank CELLS-ALBA (Barcelona,Spain) for providing synchrotron beam time at BL04-MSPD. Thisworkswas also supported in part by PL-Grid infrastructure, the computationswere performed at ACK Cyfronet AGH resources. P. Rejmak acknowledgesEAgLE project no. 316014 for the financial support. Thiswork has been partially supported by the Project FIS2013-48286-C2-1-P of the Spanish Ministry of Economy and Competitiveness MINECO,the Basque Government under the ETORTEK Program 2014(nanoGUNE2014), and the University of the Basque Country (GrantNo. IT-756-13).
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026