The thermodynamic scale of inorganic crystalline metastability
Lawrence Berkeley National Laboratory · Massachusetts Institute of Technology · +3 more institutions
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…
Citation impact
- FWCI
- 24.97
- Percentile
- 100%
- References
- 65
Authors
9Topics & keywords
- Metastability
- Chemical physics
- Materials science
- Phase (matter)
- Thermodynamics
- Nanotechnology
- Chemistry
- Physics