Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite

Daniil A. Kitchaev; Gerbrand Ceder

doi:10.1038/ncomms13799

journal article Open Access Dec 14, 2016

Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite

Daniil A. Kitchaev

Gerbrand Ceder

Nature Communications Vol. 7 No. 1 · Springer Science and Business Media LLC

View at Publisher Save 10.1038/ncomms13799

Abstract

AbstractWhile the ab initio prediction of the properties of solids and their optimization towards new proposed materials is becoming established, little predictive theory exists as to which metastable materials can be made and how, impeding their experimental realization. Here we propose a quasi-thermodynamic framework for predicting the hydrothermal synthetic accessibility of metastable materials and apply this model to understanding the phase selection between the pyrite and marcasite polymorphs of FeS2. We demonstrate that phase selection in this system can be explained by the surface stability of the two phases as a function of ambient pH within nano-size regimes relevant to nucleation. This result suggests that a first-principles understanding of nano-size phase stability in realistic synthesis environments can serve to explain or predict the synthetic accessibility of structural polymorphs, providing a guideline to experimental synthesis via efficient computational materials design.

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Published: Dec 14, 2016
Vol/Issue: 7(1)
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Authors

Materials Science and Engineering, University of California Berkeley, Berkeley, California 94720, United States

Cite This Article

Daniil A. Kitchaev, Gerbrand Ceder (2016). Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite. Nature Communications, 7(1). https://doi.org/10.1038/ncomms13799

Evaluating structure selection in the hydrothermal growth of FeS2 pyrite and marcasite

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