Charting the complete elastic properties of inorganic crystalline compounds
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.
- Authors:
-
- Univ. of California, Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of California, San Diego, CA (United States)
- Delft Univ. of Technology (Netherlands)
- Eindhoven Univ. of Technology (Netherlands)
- Duke Univ., Durham, NC (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1512177
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Data
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2052-4463
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
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., and Asta, Mark. Charting the complete elastic properties of inorganic crystalline compounds. United States: N. p., 2015.
Web. doi:10.1038/sdata.2015.9.
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. United States. https://doi.org/10.1038/sdata.2015.9
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., and Asta, Mark. Tue .
"Charting the complete elastic properties of inorganic crystalline compounds". United States. https://doi.org/10.1038/sdata.2015.9. https://www.osti.gov/servlets/purl/1512177.
@article{osti_1512177,
title = {Charting the complete elastic properties of inorganic crystalline compounds},
author = {de Jong, Maarten and Chen, Wei and Angsten, Thomas and Jain, Anubhav and Notestine, Randy and Gamst, Anthony and Sluiter, Marcel and Krishna Ande, Chaitanya and van der Zwaag, Sybrand and Plata, Jose J. and Toher, Cormac and Curtarolo, Stefano and Ceder, Gerbrand and Persson, Kristin A. and Asta, Mark},
abstractNote = {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.},
doi = {10.1038/sdata.2015.9},
journal = {Scientific Data},
number = 1,
volume = 2,
place = {United States},
year = {Tue Mar 17 00:00:00 EDT 2015},
month = {Tue Mar 17 00:00:00 EDT 2015}
}
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Table 1: Properties derived from the elastic constant matrix in this work, and their corresponding JSON
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