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Title: The study of disorder and nanocrystallinity in C-S-H, supplementary cementitious materials and geopolymers using pair distribution function analysis

Abstract

Significant progress was achieved with the application of Rietveld method to characterize the crystalline phases in portland cement paste. However, to obtain detailed information on the amorphous or poorly crystalline phases, it is necessary to analyze the total scattering data. The pair distribution function (PDF) method has been successfully used in the study of liquids and amorphous solids. The method takes the Sine Fourier transform of the measured structure factor over a wide momentum transfer range, providing a direct measure of the probability of finding an atom surrounding a central atom at a radial distance away. The obtained experimental characteristic distances can be also used to validate the predictions by the theoretical models, such as, molecular dynamics, ab initio simulations and density functional theory. The paper summarizes recent results of PDF analysis on silica fume, rice husk ash, fly ash, ASR gel, C-S-H and geopolymers.

Authors:
 [1];  [2];  [1]
  1. Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720 (United States)
  2. X-ray Science Division, Argonne National Laboratory, 9700 S. Cass Avenue, Argonne, Illinois 60439 (United States)
Publication Date:
OSTI Identifier:
21576910
Resource Type:
Journal Article
Journal Name:
Cement and Concrete Research
Additional Journal Information:
Journal Volume: 41; Journal Issue: 7; Conference: 13. international congress on the chemistry of cement, Madrid (Spain), 3-8 Jul 2011; Other Information: DOI: 10.1016/j.cemconres.2011.03.027; PII: S0008-8846(11)00103-7; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Journal ID: ISSN 0008-8846
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CALCIUM SILICATES; DENSITY FUNCTIONAL METHOD; DISTRIBUTION FUNCTIONS; FLY ASH; FOURIER TRANSFORMATION; LIQUIDS; MOLECULAR DYNAMICS METHOD; MOMENTUM TRANSFER; PORTLAND CEMENT; PROBABILITY; SILICA; SIMULATION; SOLIDS; STRUCTURE FACTORS; X-RAY DIFFRACTION; AEROSOL WASTES; ALKALINE EARTH METAL COMPOUNDS; ASHES; BUILDING MATERIALS; CALCIUM COMPOUNDS; CALCULATION METHODS; CEMENTS; COHERENT SCATTERING; COMBUSTION PRODUCTS; DIFFRACTION; DIMENSIONLESS NUMBERS; FLUIDS; FUNCTIONS; INTEGRAL TRANSFORMATIONS; MATERIALS; MINERALS; OXIDE MINERALS; OXYGEN COMPOUNDS; RESIDUES; SCATTERING; SILICATES; SILICON COMPOUNDS; TRANSFORMATIONS; VARIATIONAL METHODS; WASTES

Citation Formats

Meral, Cagla, Benmore, C.J., and Monteiro, Paulo J.M., E-mail: monteiro@berkeley.edu. The study of disorder and nanocrystallinity in C-S-H, supplementary cementitious materials and geopolymers using pair distribution function analysis. United States: N. p., 2011. Web. doi:10.1016/j.cemconres.2011.03.027.
Meral, Cagla, Benmore, C.J., & Monteiro, Paulo J.M., E-mail: monteiro@berkeley.edu. The study of disorder and nanocrystallinity in C-S-H, supplementary cementitious materials and geopolymers using pair distribution function analysis. United States. doi:10.1016/j.cemconres.2011.03.027.
Meral, Cagla, Benmore, C.J., and Monteiro, Paulo J.M., E-mail: monteiro@berkeley.edu. Fri . "The study of disorder and nanocrystallinity in C-S-H, supplementary cementitious materials and geopolymers using pair distribution function analysis". United States. doi:10.1016/j.cemconres.2011.03.027.
@article{osti_21576910,
title = {The study of disorder and nanocrystallinity in C-S-H, supplementary cementitious materials and geopolymers using pair distribution function analysis},
author = {Meral, Cagla and Benmore, C.J. and Monteiro, Paulo J.M., E-mail: monteiro@berkeley.edu},
abstractNote = {Significant progress was achieved with the application of Rietveld method to characterize the crystalline phases in portland cement paste. However, to obtain detailed information on the amorphous or poorly crystalline phases, it is necessary to analyze the total scattering data. The pair distribution function (PDF) method has been successfully used in the study of liquids and amorphous solids. The method takes the Sine Fourier transform of the measured structure factor over a wide momentum transfer range, providing a direct measure of the probability of finding an atom surrounding a central atom at a radial distance away. The obtained experimental characteristic distances can be also used to validate the predictions by the theoretical models, such as, molecular dynamics, ab initio simulations and density functional theory. The paper summarizes recent results of PDF analysis on silica fume, rice husk ash, fly ash, ASR gel, C-S-H and geopolymers.},
doi = {10.1016/j.cemconres.2011.03.027},
journal = {Cement and Concrete Research},
issn = {0008-8846},
number = 7,
volume = 41,
place = {United States},
year = {2011},
month = {7}
}