The thermodynamic scale of inorganic crystalline metastability

The thermodynamic scale of inorganic crystalline metastability

TitleThe thermodynamic scale of inorganic crystalline metastability
Publication TypeJournal Article
Year of Publication2016
AuthorsWenhao Sun, Stephen T Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D Richards, Anthony C Gamst, Kristin A Persson, Gerbrand Ceder
JournalScience Advances
Volume2
Issue11
Paginatione1600225
Date Published11/2016
Abstract

The space of metastable materials offers promising new design opportunities for next-generation technological materials, such as complex oxides, semiconductors, pharmaceuticals, steels, and beyond. Although metastable phases are ubiquitous in both nature and technology, only a heuristic understanding of their underlying thermodynamics exists. We report a large-scale data-mining study of the Materials Project, a high-throughput database of density functional theory–calculated energetics of Inorganic Crystal Structure Database structures, to explicitly quantify the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. We reveal the influence of chemistry and composition on the accessible thermodynamic range of crystalline metastability for polymorphic and phase-separating compounds, yielding new physical insights that can guide the design of novel metastable materials. We further assert that not all low-energy metastable compounds can necessarily be synthesized, and propose a principle of ‘remnant metastability’—that observable metastable crystalline phases are generally remnants of thermodynamic conditions where they were once the lowest free-energy phase.

DOI10.1126/sciadv.1600225
Short TitleSci. Adv.
Refereed DesignationRefereed