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Charting the Complete Elastic Properties of Inorganic Crystalline Compounds: A Materials Genome Approach

Distribution of calculated bulk moduli K and shear moduli G for over 1,200 inorganic crystalline compounds. Color-coding is performed according to isotropic Poisson ratio.

Scientific Achievement
High throughput first principles-modeling used to create the up-to-date largest data set of calculated complete elastic properties, accessible online by researchers and industry worldwide through the Materials Project.

Significance and Impact
Important properties for the scientific and industrial communities such as bulk modulus, shear modulus, Poisson ratio and elastic anisotropy are extracted from the elastic constants.

Research Details

  • First principles-calculations based on Density Functional Theory of the complete elastic properties of over 1,200 compounds including metals, alloys, oxides and semiconductors.
  • Data are available at Updated regularly and expected to speed up the design process of new materials with target elastic properties.

Maarten de Jong, Wei Chen, Kristin Persson, Mark Asta et al., “Charting the Complete Elastic Properties of Inorganic Crystalline Properties”, Scientific Data 2, Article number: 150009 (2015) doi:10.1038/sdata.2015.9