Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Analyze the stability of nanoparticles of different polymorphs with respect to size. The Wulff shape will be the model for the nanoparticle. Stability will be determined by an energetic competition between the weighted surface energy (surface energy of the Wulff shape) and the bulk energy. A future release will include a 2D phase diagram (e.g. wrt size vs chempot for adsorbed or nonstoichiometric surfaces). Based on the work done here:
Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale stabilization of sodium oxides: Implications for Na-O2 batteries. Nano Letters, 14(2), 1016–1020. https://doi.org/10.1021/nl404557w
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Analyze the stability of nanoparticles of different polymorphs with respect to size. The Wulff shape will be the model for the nanoparticle. Stability will be determined by an energetic competition between the weighted surface energy (surface energy of the Wulff shape) and the bulk energy. A future release will include a 2D phase diagram (e.g. wrt size vs chempot for adsorbed or nonstoichiometric surfaces). Based on the work done here:
Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale stabilization of sodium oxides: Implications for Na-O2 batteries. Nano Letters, 14(2), 1016–1020. https://doi.org/10.1021/nl404557w