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Density functional calculations of elastic properties of portlandite, Ca(OH)2
AbstractThe 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.
Density functional calculations of elastic properties of portlandite, Ca(OH)2
AbstractThe 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.
Density functional calculations of elastic properties of portlandite, Ca(OH)2
Laugesen, J.L. (author)
Cement and Concrete Research ; 35 ; 199-202
2004-07-19
4 pages
Article (Journal)
Electronic Resource
English
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