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The Thermodynamic Scale of Inorganic Crystalline Metastability

Thermodynamic metastability (ΔH above groundstate) of observed ICSD phases in the Materials Project, plotted as a function of chemistry. Within chemistry classes, accessible metastability scales with cohesive energy.

Scientific Achievement
Data-mining the stability of 29,902 observed phases from the Materials Project reveals the thermodynamic landscape of inorganic crystalline metastability.

Significance and Impact
Understanding the thermodynamics of metastable materials, which offer promising new design opportunities for high-performance materials, is key towards a predictive theory of ab initio-guided materials synthesis.

Research Details

  • Using the Materials Project as an materials informatics platform, we reveal new insights about how chemistry and composition influences the accessible metastability for polymorphic and phase-separating inorganic solids.
  • Many hypothetical low-energy metastable compounds may not be synthesizable, prompting need for stringent synthesis criteria.
  • A principle of 'Remnant Metastability' is proposed: Observable metastable phases are remnants of thermodynamic conditions where they were once the lowest free-energy phase.

W.Sun, S.T. Dacek, S.P. Ong, G. Hautier, A. Jain, W.D. Richards, A.C. Gamst, K.A. Persson, G. Ceder, Science Advances. 2, e1600225 (2016). DOI: 10.1126/sciadv.1600225