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

Jakob Lund Laugesen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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
Volume35
Issue number2
Pages (from-to)199-202
ISSN0008-8846
Publication statusPublished - 2005

Keywords

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

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