Elastic properties database announced

Lawrence Berkeley lab uses big data/HPC to build ‘world’s largest’ elastic properties dataset.

The US Department of energy’s Lawrence Berkeley national laboratory has published the world’s largest set of elastic property data for inorganic compounds. The data set targets materials scientists but may be of interest to earth science researchers. Researchers used the compute infrastructure of the NERSC’s Materials Project to calculate elastic tensors for 1,100 compounds, with dozens being added every week. The computed values are said to show an excellent correlation with experimental values.

The Materials Project uses supercomputers to calculate properties from quantum-mechanical first-principles, avoiding ‘difficult and tedious’ experiments. Although the method was invented 20 years ago, it is only now computationally feasible. We checked out the database by looking up the density of calcium carbonate and silica with surprising results. CaCO3 has 10 entries with densities from 2.1 to 3.3 while SiO2 density ranges from a superlight 0.5 to 1.7! The work has been published in Nature’s Scientific Data open access journal.

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