Elastic properties of tricalcium aluminate from high-pressure experiments and first-principles calculations

Juhyuk Moon, Seyoon Yoon, Renata M. Wentzcovitch, Simon M. Clark, Paulo J M Monteiro*

*Corresponding author for this work

    Research output: Contribution to journalConference paperpeer-review

    21 Citations (Scopus)

    Abstract

    The structure and elasticity of tricalcium aluminate (C 3A) have been experimentally and theoretically studied. From high-pressure X-ray diffraction experiments, the bulk modulus of 102(6) and 110(3) GPa were obtained by fitting second- and third-order finite strain equation of state, respectively. First-principles calculations with a generalized gradient approximation gave an isotropic bulk modulus of 102.1 GPa and an isothermal bulk modulus of 106.0 GPa. The static calculations using the exchange-correlation functional show an excellent agreement with the experimental measurements. Based on the agreement, accurate elastic constants and other elastic moduli were computed. The slight difference of behavior at high pressure can be explained by the infiltration of pressure-transmitting silicone oil into structural holes in C 3A. The computed elastic and mechanical properties will be useful in understanding structural and mechanical properties of cementitious materials, particularly with the increasing interest in the advanced applications at the nanoscale.

    Original languageEnglish
    Pages (from-to)2972-2978
    Number of pages7
    JournalJournal of the American Ceramic Society
    Volume95
    Issue number9
    DOIs
    Publication statusPublished - Sep 2012
    EventInternational Conference on Biomaterials and Implants: Prospects and Possibilities in the New Millennium - Kolkata, India, Kolkata
    Duration: 21 Jul 201123 Jul 2011

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