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Charting the complete elastic properties of inorganic crystalline compounds.

Publication ,  Journal Article
de Jong, M; Chen, W; Angsten, T; Jain, A; Notestine, R; Gamst, A; Sluiter, M; Krishna Ande, C; van der Zwaag, S; Plata, JJ; Toher, C; Ceder, G ...
Published in: Scientific data
January 2015

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.

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Published In

Scientific data

DOI

EISSN

2052-4463

ISSN

2052-4463

Publication Date

January 2015

Volume

2

Start / End Page

150009
 

Citation

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de Jong, M., Chen, W., Angsten, T., Jain, A., Notestine, R., Gamst, A., … Asta, M. (2015). Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data, 2, 150009. https://doi.org/10.1038/sdata.2015.9
Jong, Maarten de, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel Sluiter, et al. “Charting the complete elastic properties of inorganic crystalline compounds.Scientific Data 2 (January 2015): 150009. https://doi.org/10.1038/sdata.2015.9.
de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, et al. Charting the complete elastic properties of inorganic crystalline compounds. Scientific data. 2015 Jan;2:150009.
de Jong, Maarten, et al. “Charting the complete elastic properties of inorganic crystalline compounds.Scientific Data, vol. 2, Jan. 2015, p. 150009. Epmc, doi:10.1038/sdata.2015.9.
de Jong M, Chen W, Angsten T, Jain A, Notestine R, Gamst A, Sluiter M, Krishna Ande C, van der Zwaag S, Plata JJ, Toher C, Curtarolo S, Ceder G, Persson KA, Asta M. Charting the complete elastic properties of inorganic crystalline compounds. Scientific data. 2015 Jan;2:150009.

Published In

Scientific data

DOI

EISSN

2052-4463

ISSN

2052-4463

Publication Date

January 2015

Volume

2

Start / End Page

150009