2016/12/14 by Daniil A. Kitchaev, Gerbrand Ceder · 2 citations
Engineering · Environmental Science · #Metal Extraction and Bioleaching #Minerals Flotation and Separation Techniques #Mine drainage and remediation techniques
paper · pdf · doi:10.1038/ncomms13799
openalex publication_date 2016/12/14 · openalex created_date 2017/01/06 · openalex updated_date 2026/08/04
Abstract While 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 FeS 2 . 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.