Density functional calculations of elastic properties of portlandite, Ca(OH)(2)

Jakob Lund Laugesen

    Research output: Contribution to journalJournal articleResearchpeer-review


    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.
    Original languageEnglish
    JournalCement and Concrete Research
    Issue number2
    Pages (from-to)199-202
    Publication statusPublished - 2005


    • DFT
    • elastic moduli
    • Ca(OH)(2)
    • crystal structure


    Dive into the research topics of 'Density functional calculations of elastic properties of portlandite, Ca(OH)(2)'. Together they form a unique fingerprint.

    Cite this