DENSITY FUNCTIONAL CALCULATIONS OF ELASTIC PROPERTIES OF PORTLANDITE, CA(OH)2

Portlandite is one of the major phases in hydrated cement, as it occupies 20 to 25% of the volume fraction of the total mass. The presence of portlandite in cementitious materials influences mechanical properties such as strength, elasticity, cracking, shrinkage, and creep. This article reports on a study of the elastic constants of portlandite ( Ca(OH)2), which are calculated by use of density functional theory (DFT). DFT provides a way to determine the total energy of a system as a functional of the electron density. 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 demonstrate that, within the frame of the density functional method, the error in the elastic constants is estimated to be lower than 5%.

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  • Corporate Authors:

    Elsevier

    The Boulevard, Langford Lane
    Kidlington, Oxford  United Kingdom  OX5 1GB
  • Authors:
    • Laugesen, J L
  • Publication Date: 2005-2

Language

  • English

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  • Accession Number: 00989017
  • Record Type: Publication
  • Files: TRIS
  • Created Date: Apr 29 2005 12:00AM