1 Department of Civil Engineering, Technical University of Denmark2 Department of Structural Engineering and Materials, Technical University of Denmark
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.
Cement and Concrete Research, 2005, Vol 35, Issue 2, p. 199-202