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Systematic exploration of the mechanical properties of 13 621 inorganic compounds

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Abstract

In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13 621 crystals from the Materials Project database, including both experimentally synthesized and hypothetical structures. We studied both their average (isotropic) behavior, as well as the anisotropy of the elastic properties: bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and linear compressibility. We show that general mechanical trends, which hold for isotropic (noncrystalline) materials at the macroscopic scale, also apply “on average” for crystals. Further, we highlight the importance of elastic anisotropy and the role of mechanical stability as playing key roles in the experimental feasibility of hypothetical compounds. We also quantify the frequency of occurrence of rare anomalous mechanical properties: 3% of the crystals feature negative linear compressibility, and only 0.3% have complete auxeticity.

Graphical abstract: Systematic exploration of the mechanical properties of 13 621 inorganic compounds

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Publication details

The article was received on 05 Apr 2019, accepted on 30 Jul 2019 and first published on 31 Jul 2019


Article type: Edge Article
DOI: 10.1039/C9SC01682A
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Systematic exploration of the mechanical properties of 13 621 inorganic compounds

    S. Chibani and F. Coudert, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC01682A

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