Issue 37, 2019

Systematic exploration of the mechanical properties of 13 621 inorganic compounds

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

Supplementary files

Article information

Article type
Edge Article
Submitted
05 apr 2019
Accepted
30 iyl 2019
First published
31 iyl 2019
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2019,10, 8589-8599

Systematic exploration of the mechanical properties of 13 621 inorganic compounds

S. Chibani and F. Coudert, Chem. Sci., 2019, 10, 8589 DOI: 10.1039/C9SC01682A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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