Charting the complete elastic properties of inorganic crystalline compounds

TLDR

The elastic constant tensor fully describes an inorganic compound’s elastic response, offers insight into bonding, correlates with mechanical properties, yet has been measured for only a small fraction of known compounds, limiting targeted materials design. The study presents the largest database to date of calculated elastic properties for inorganic compounds to address this deficiency. The database was constructed using validated computational methods, its accuracy verified by tests, and its format and access options are documented for materials discovery and design. The database currently contains full elastic information for 1,181 inorganic compounds and continues to grow.

Abstract

Abstract The elastic constant tensor of an inorganic compound provides a complete description of the response of the material to external stresses in the elastic limit. It thus provides fundamental insight into the nature of the bonding in the material, and it is known to correlate with many mechanical properties. Despite the importance of the elastic constant tensor, it has been measured for a very small fraction of all known inorganic compounds, a situation that limits the ability of materials scientists to develop new materials with targeted mechanical responses. To address this deficiency, we present here the largest database of calculated elastic properties for inorganic compounds to date. The database currently contains full elastic information for 1,181 inorganic compounds, and this number is growing steadily. The methods used to develop the database are described, as are results of tests that establish the accuracy of the data. In addition, we document the database format and describe the different ways it can be accessed and analyzed in efforts related to materials discovery and design.