Charting the complete elastic properties of inorganic crystalline compounds

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Maarten de Jong1, Wei Chen2, Thomas Angsten1, Anubhav Jain2, Randy Notestine3, Anthony Gamst3, Marcel H. F. Sluiter4, Chaitanya Krishna Ande5, Sybrand van der Zwaag6, José J. Plata7, Cormac Toher7, Stefano Curtarolo8, Gerbrand Ceder9, Kristin A. Persson2, Mark Asta1
1Department of Materials Science and Engineering, University of California, Berkeley, 94720, California, USA
2Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, 94720, California, USA
3Computational and Applied Statistics Laboratory, San Diego Supercomputer Center, University of California, San Diego, 92093, California, USA
4Department of Materials Science 3ME, Delft University of Technology, Delft, 2628CD, The Netherlands
5Department of Applied Physics, Eindhoven University of Technology, Eindhoven, 5600MB, The Netherlands
6Department of Aerospace Engineering, Delft University of Technology, Delft, 2629HS, The Netherlands
7Department of Mechanical Engineering and Materials Science, Center for Materials Genomics, Duke University, Durham, 27708, North Carolina, USA
8Center for Materials Genomics, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, 27708, North Carolina, USA
9Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, 02139, Massachusetts, USA

Tóm tắt

AbstractThe 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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