Charting the complete elastic properties of inorganic crystalline compounds
Name
de Jong-2015-Charting the complete.pdf
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516.96 KB
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Author(s)
de Jong, Maarten
Chen, Wei
Angsten, Thomas
Jain, Anubhav
Notestine, Randy
Gamst, Anthony
Sluiter, Marcel
Krishna Ande, Chaitanya
van der Zwaag, Sybrand
Plata, Jose J
Date Issued
March 2015
Journal
Scientific Data
Publisher
Nature Publishing Group
Citation
De Jong, Maarten, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, et al. “Charting the Complete Elastic Properties of Inorganic Crystalline Compounds.” Sci. Data 2 (March 17, 2015): 150009.
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
http://dx.doi.org/10.1038/sdata.2015.9
