Jose J. Plata

TL;DR: In this article, the authors present the largest database of calculated elastic properties for inorganic compounds to date, which contains full elastic information for 1,181 compounds, and this number is growing steadily.

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.

TL;DR: In this article, a quasiharmonic Debye approximation has been implemented within the aflow and materials project frameworks for high-throughput computational materials science (Automatic Gibbs Library, agl), in order to calculate thermal properties such as the Debye temperature and the thermal conductivity of materials.

TL;DR: The Automatic Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described in this paper, where standard parameter values for k-point grid density, basis set plane wave kinetic energy cut-off, exchange-correlation functionals, pseudopotentials, DFT+U parameters, and convergence criteria used in AFLOW calculations are described.

TL;DR: The largest database of calculated elastic properties for inorganic compounds to date is presented and the different ways it can be accessed and analyzed in efforts related to materials discovery and design are described.