Skip to main content
eScholarship
Open Access Publications from the University of California

The thermodynamic scale of inorganic crystalline metastability

  • Author(s): Sun, W
  • Dacek, ST
  • Ong, SP
  • Hautier, G
  • Jain, A
  • Richards, WD
  • Gamst, AC
  • Persson, KA
  • Ceder, G
  • et al.

Published Web Location

https://doi.org/10.1126/sciadv.1600225
No data is associated with this publication.
Abstract

© 2016 The Authors, some rights reserved. 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.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Main Content

This item is under embargo until December 31, 2999.