Electronic structure calculations of calcium silicate hydrates Metadata

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  • Main Title Electronic structure calculations of calcium silicate hydrates


  • Author: Sterne, P. A.
    Creator Type: Personal
    Creator Info: Univ. of California, Davis, CA (United States). Dept. of Physics
  • Author: Meike, A.
    Creator Type: Personal
    Creator Info: Lawrence Livermore National Lab., CA (United States)


  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization
    Contributor Info: USDOE, Washington, DC (United States)
  • Sponsor: Atomic Energy of Canada Ltd., Montreal, PQ (Canada). CANDU Operations
    Contributor Type: Organization


  • Name: Lawrence Livermore National Laboratory
    Place of Publication: California
    Additional Info: Lawrence Livermore National Lab., CA (United States)


  • Creation: 1995-11


  • English


  • Content Description: Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO{sub 3}) and xonotlite (Ca{sub 6}Si{sub 6}O{sub 17}(OH){sub 2}), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases.
  • Physical Description: 8 p.


  • Keyword: Electronic Structure
  • Keyword: Building Materials
  • Keyword: Cements
  • Keyword: Radioactive Waste Facilities
  • Keyword: Waste Forms
  • STI Subject Categories: 36 Materials Science
  • Keyword: Phase Studies
  • STI Subject Categories: 05 Nuclear Fuels
  • Keyword: Calculation Methods
  • Keyword: Experimental Data
  • Keyword: Radioactive Waste Disposal
  • Keyword: Calcium Silicates


  • Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995


  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI


  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Report


  • Text


  • Other: DE96008711
  • Report No.: UCRL-JC--121437
  • Report No.: CONF-951155--92
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/212471
  • Office of Scientific & Technical Information Report Number: 212471
  • Archival Resource Key: ark:/67531/metadc665674


  • Display Note: INIS; OSTI as DE96008711