Charting the complete elastic properties of inorganic crystalline compounds
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 prope...
| Main Authors: | , , , , , , , , , , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Nature Publishing Group
2015
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| Online Access: | http://hdl.handle.net/1721.1/98423 |
| _version_ | 1826190294678241280 |
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| author | 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 Toher, Cormac Curtarolo, Stefano Ceder, Gerbrand Persson, Kristin A. Asta, Mark |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering 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 Toher, Cormac Curtarolo, Stefano Ceder, Gerbrand Persson, Kristin A. Asta, Mark |
| author_sort | de Jong, Maarten |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T08:38:03Z |
| format | Article |
| id | mit-1721.1/98423 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:38:03Z |
| publishDate | 2015 |
| publisher | Nature Publishing Group |
| record_format | dspace |
| spelling | mit-1721.1/984232022-09-23T13:25:50Z Charting the complete elastic properties of inorganic crystalline compounds 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 Toher, Cormac Curtarolo, Stefano Ceder, Gerbrand Persson, Kristin A. Asta, Mark Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand 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. 2015-09-09T15:59:44Z 2015-09-09T15:59:44Z 2015-03 2014-11 Article http://purl.org/eprint/type/JournalArticle 2052-4463 http://hdl.handle.net/1721.1/98423 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. en_US http://dx.doi.org/10.1038/sdata.2015.9 Scientific Data Creative Commons Attribution http://creativecommons.org/licenses/by/4.0/ application/pdf Nature Publishing Group Nature Publishing Group |
| spellingShingle | 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 Toher, Cormac Curtarolo, Stefano Ceder, Gerbrand Persson, Kristin A. Asta, Mark Charting the complete elastic properties of inorganic crystalline compounds |
| title | Charting the complete elastic properties of inorganic crystalline compounds |
| title_full | Charting the complete elastic properties of inorganic crystalline compounds |
| title_fullStr | Charting the complete elastic properties of inorganic crystalline compounds |
| title_full_unstemmed | Charting the complete elastic properties of inorganic crystalline compounds |
| title_short | Charting the complete elastic properties of inorganic crystalline compounds |
| title_sort | charting the complete elastic properties of inorganic crystalline compounds |
| url | http://hdl.handle.net/1721.1/98423 |
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