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Title: 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:
 [1];  [2];  [1];  [2];  [3];  [3];  [4];  [5];  [4];  [6];  [6];  [6];  [7];  [2];  [1]
  1. Univ. of California, Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Univ. of California, San Diego, CA (United States)
  4. Delft Univ. of Technology (Netherlands)
  5. Eindhoven Univ. of Technology (Netherlands)
  6. Duke Univ., Durham, NC (United States)
  7. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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. 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., and Asta, Mark. Tue . "Charting the complete elastic properties of inorganic crystalline compounds". United States. doi: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 = {2015},
month = {3}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Lower limit to the thermal conductivity of disordered crystals
journal, September 1992

  • Cahill, David G.; Watson, S. K.; Pohl, R. O.
  • Physical Review B, Vol. 46, Issue 10, p. 6131-6140
  • DOI: 10.1103/PhysRevB.46.6131

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943