Статья

The thermodynamic scale of inorganic crystalline metastability

Wenhao SunDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 USAStephen DacekDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 USAShyue Ping OngDepartment of NanoEngineering, University of California, San Diego, La Jolla, CA 92093, USAGeoffroy HautierInstitute of Condensed Matter and Nanosciences, Université catholique de Louvain, Louvain-la-Neuve 1348, BelgiumAnubhav JainEnergy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USAWilliam D. RichardsDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 USAAnthony GamstComputational and Applied Statistics Laboratory, Department of Mathematics, University of California, San Diego, La Jolla, CA 92093, USAKristin A. PerssonDepartment of Materials Science and Engineering, University of California, Berkeley, CA 94720, USAGerbrand CederDepartment of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 USA

2016en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1126/sciadv.1600225

Цитирования и источники

Цитирований: 3Использованных источников: 0

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