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Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling

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Abstract

Grain boundaries influence many physical and chemical properties of crystalline materials. Here, we perform molecular dynamics simulations to study the structure of a series of [100] symmetric tilt grain boundaries in Mg2SiO4 forsterite. The present results show that grain boundary energies depend significantly on misorientation angle. For small misorientation angles (up to 22°), grain boundary structures consist of an array of partial edge dislocations with Burgers vector \(\frac{1}{2}[001]\) associated with stacking faults and their energies can be readily fit with a model which adds the Peach-Koehler equation to the Read-Shockley dislocation model for grain boundaries. The core radius of partial dislocations and the spacing between the partials derived from grain boundary energies show that the transition from low- to high-angle grain boundaries occurs for a misorientation angle between 22° and 32°. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Finally, we use a low energy atomic configuration obtained by molecular dynamics for the misorientation of 12.18° as input to simulate a high-resolution transmission electron microscopy (HRTEM) image. The simulated image is in good agreement with an observed HRTEM image, which indicates the power of the present approach to predict realistic atomic structures of grain boundaries in complex silicates.

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Acknowledgments

This work was funded by the German Research Foundation (DFG) with grants to OA (DR213/13-1), KM (HE2015/11-1), and SJ (JA1469/4-1). We greatly appreciate helpful discussion with Richard Wirth and Sergio Speziale. We thank Stefan Heinemann for providing HRTEM image (Fig. 9a). KM likes to thank Tore Niermann for his time, help and patience during HRTEM image simulation. The comments of two anonymous reviewers significantly improved the manuscript.

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  1. Deutsches GeoForschungsZentrum GFZ, Section 3.3, Telegrafenberg, 14473, Potsdam, Germany

    Omar Adjaoud, Katharina Marquardt & Sandro Jahn

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  1. Omar Adjaoud
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Correspondence to Omar Adjaoud.

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Adjaoud, O., Marquardt, K. & Jahn, S. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling. Phys Chem Minerals 39, 749–760 (2012). https://doi.org/10.1007/s00269-012-0529-5

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  • DOI: https://doi.org/10.1007/s00269-012-0529-5

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