Electronic structure calculations of calcium silicate hydrates

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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 ... continued below

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8 p.

Creation Information

Sterne, P. A. & Meike, A. November 1995.

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  • Sterne, P. A. Univ. of California, Davis, CA (United States). Dept. of Physics
  • Meike, A. Lawrence Livermore National Lab., CA (United States)

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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.

Notes

INIS; OSTI as DE96008711

Source

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

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

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  • November 1995

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  • June 29, 2015, 9:42 p.m.

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  • Nov. 30, 2015, 8:05 p.m.

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Sterne, P. A. & Meike, A. Electronic structure calculations of calcium silicate hydrates, report, November 1995; California. (digital.library.unt.edu/ark:/67531/metadc665674/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.