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6872797 
Journal Article 
Density functional calculations of elastic properties of portlandite, Ca(OH)(2) 
Laugesen, JL; , 
2005 
Yes 
Cement and Concrete Research
ISSN: 0008-8846 
PERGAMON-ELSEVIER SCIENCE LTD 
OXFORD 
199-202 
WOS:000227510600001 
The elastic constants of portlandite, Ca(OH)(2), are calculated by use of density functional theory. A lattice optimization of an infinite (periodic boundary conditions) lattice is performed on which strains are applied. The elastic constants are extracted by minimizing Hooke's law of linear elasticity, applying a least-square method. Young's modulus and bulk modulus are calculated from the stiffness matrix. The results are compared with the Brillouin zone spectroscopy results of F. Holuj et al. [F. Holuj, M. Drozdowski, M. Czajkowski, Brillouin spectrum of Ca(OH)(2), Solid State Commun., 56 (12) (1985) 1019-1021.]. An error estimate has been performed and the results are compared with experimental values. (C) 2004 Elsevier Ltd. All rights reserved.