TY - JOUR AU - Maarten de Jong AU - Wei Chen AU - Thomas Angsten AU - Anubhav Jain AU - Randy Notestine AU - Anthony C Gamst AU - Marcel Sluiter AU - Chaitanya Krishna Ande AU - Sybrand van der Zwaag AU - Jose J Plata AU - Cormac Toher AU - Stefano Curtarolo AU - Gerbrand Ceder AU - Kristin A Persson AU - Mark D Asta AB -

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.

BT - Scientific Data DA - 03/2015 DO - 10.1038/sdata.2015.9 LA - eng N2 -

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.

PY - 2015 T2 - Scientific Data TI - Charting the complete elastic properties of inorganic crystalline compounds VL - 2 ER -