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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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High temperature elastic properties of Mg-cordierite: experimental studies and atomistic simulations

Eiken Haussühl* / Victor L. Vinograd1 / Thomas F. Krenzel2 / Jürgen Schreuer3 / Dan J. Wilson4 / Jan Ottinger5

1 Goethe Universtät Frankfurt, Institut für Geowissenschaften, Frankfurt, Deutschland

2 Goethe Universtät Frankfurt, Institut für Geowissenschaften, Frankfurt

3 Ruhr-Universität Bochum, Institut für Geologie, Mineralogie und Geophysik, Bochum, Deutschland

4 Goethe Universtät Frankfurt, Institut für Geowissenschaften, Frankfurt, Deutschland

5 Goethe Universtät Frankfurt, Institut für Geowissenschaften, Frankfurt, Deutschland

* Correspondence address: Goethe Universtät Frankfurt, Institut für Geowissenschaften, Altenhöferallee 1, 90438 Frankfurt, Deutschland,

Citation Information: Zeitschrift für Kristallographie Crystalline Materials. Volume 226, Issue 3, Pages 236–253, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2011.1307, January 2011

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The temperature dependence of the elastic stiffness coefficients of natural orthorhombic Mg-cordierite was studied between 295 K and 1573 K using resonant ultrasound spectroscopy. The measurements revealed a continuous decrease of all the elastic constants with increasing temperature. The bulk modulus softens from about 129(2) GPa at 295 K to 110(2) GPa at 1473 K. Irreversible anomalies in the temperature evolution of the resonance frequencies of certain eigenmodes were observed above 920 K due to the escape of volatiles and the occurrence of microcracks. However, the dehydrated samples still showed integrity on the macroscopic scale. Therefore, despite the occurence of the micro-cracks, a reasonable quantitative analysis of the high-temperature RUS data of cordierite samples was still feasible. The thermal expansion was studied between 100 K and 1570 K using dilatometry. The new data are consistent with earlier experimental results and confirm the expansion of the a and b unit cell parameters and the contraction of the c parameter with increasing temperature. Posäsible contributions of the Al/Si disorder to the elastic properties of Mg-cordierite were estimated on the basis of force-field and quantum mechanical calculations. The behaviour of individual elastic stiffness coefficients was followed across the order/disorder transition by Monte Carlo simulations. The simulations predicted a decrease in the bulk modulus with increasing Al/Si disorder. However, this effect is much smaller than that observed experimentally. The measured decrease in the elastic stiffness coefficients is mainly due to phonon softening effects.

Keywords: Cordieriete; Elasticity; Thermal expansion; Resonant ultrasound spectroscopy; Monte Carlo simulations

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