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Title: A database to enable discovery and design of piezoelectric materials

Abstract

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

Authors:
 [1];  [2];  [1];  [1];  [3]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division; Illinois Inst. of Technology, Chicago IL (United States). Dept. of Mechanical, Materials and Aerospace Engineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Environmental Energy Technologies Division
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:
1513792
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:
97 MATHEMATICS AND COMPUTING

Citation Formats

de Jong, Maarten, Chen, Wei, Geerlings, Henry, Asta, Mark, and Persson, Kristin Aslaug. A database to enable discovery and design of piezoelectric materials. United States: N. p., 2015. Web. doi:10.1038/sdata.2015.53.
de Jong, Maarten, Chen, Wei, Geerlings, Henry, Asta, Mark, & Persson, Kristin Aslaug. A database to enable discovery and design of piezoelectric materials. United States. doi:10.1038/sdata.2015.53.
de Jong, Maarten, Chen, Wei, Geerlings, Henry, Asta, Mark, and Persson, Kristin Aslaug. Tue . "A database to enable discovery and design of piezoelectric materials". United States. doi:10.1038/sdata.2015.53. https://www.osti.gov/servlets/purl/1513792.
@article{osti_1513792,
title = {A database to enable discovery and design of piezoelectric materials},
author = {de Jong, Maarten and Chen, Wei and Geerlings, Henry and Asta, Mark and Persson, Kristin Aslaug},
abstractNote = {Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.},
doi = {10.1038/sdata.2015.53},
journal = {Scientific Data},
number = 1,
volume = 2,
place = {United States},
year = {2015},
month = {9}
}

Journal Article:
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Cited by: 36 works
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    Works referencing / citing this record:

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    Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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    • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
    • APL Materials, Vol. 1, Issue 1
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    Hot Pressing of Potassium-Sodium Niobates
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    Temperature dependence of the piezoelectric response in lead zirconate titanate films
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    • Wolf, R. A.; Trolier-McKinstry, S.
    • Journal of Applied Physics, Vol. 95, Issue 3
    • DOI: 10.1063/1.1636530

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    • Zeches, R. J.; Rossell, M. D.; Zhang, J. X.
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    • DOI: 10.1038/sdata.2015.9

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    • The Journal of the Acoustical Society of America, Vol. 42, Issue 6
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    • Maeder, M. Demartin; Damjanovic, D.; Setter, N.
    • Journal of Electroceramics, Vol. 13, Issue 1-3
    • DOI: 10.1007/s10832-004-5130-y

    Ab-initio modeling of metastable precipitation processes in aluminum 7xxx alloys
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    • Applied Physics Letters, Vol. 91, Issue 11
    • DOI: 10.1063/1.2783279

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    The Elastic Behaviour of a Crystalline Aggregate
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    The high-throughput highway to computational materials design
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    • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
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    • DOI: 10.1038/nmat3568

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    • Yoshimura, Takeshi; Trolier-McKinstry, Susan
    • Journal of Applied Physics, Vol. 92, Issue 7
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    • Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
    • Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
    • DOI: 10.1002/cpe.3505

    Grain-size effects on dielectric and piezoelectric properties of poled BaTiO3 ceramics
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    • Setyawan, Wahyu; Gaume, Romain M.; Lam, Stephanie
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    Temperature Dependence of the Elastic, Piezoelectric, and Dielectric Constants of Lithium Tantalate and Lithium Niobate
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    • Smith, R. T.; Welsh, F. S.
    • Journal of Applied Physics, Vol. 42, Issue 6, p. 2219-2230
    • DOI: 10.1063/1.1660528

    Lead-free piezoelectric ceramics: Alternatives for PZT?
    journal, February 2007


    The hydrostatic pressure dependence of the piezoelectric properties for the barium titanate and lead titanate crystals: Thermodynamic analysis
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    • Gao, Junjie; Xu, Zhuo; Li, Fei
    • Journal of Applied Physics, Vol. 109, Issue 11
    • DOI: 10.1063/1.3596816

    Origin of morphotropic phase boundaries in ferroelectrics
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    • Ahart, Muhtar; Somayazulu, Maddury; Cohen, R. E.
    • Nature, Vol. 451, Issue 7178
    • DOI: 10.1038/nature06459

    The elastic and electromechanical properties of tetragonal BaTiO 3 single crystals
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    • Li, Z.; Chan, S. ‐K.; Grimsditch, M. H.
    • Journal of Applied Physics, Vol. 70, Issue 12
    • DOI: 10.1063/1.349751

    A monoclinic ferroelectric phase in the Pb(Zr1−xTix)O3 solid solution
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    • Noheda, B.; Cox, D. E.; Shirane, G.
    • Applied Physics Letters, Vol. 74, Issue 14
    • DOI: 10.1063/1.123756

    High-throughput and data mining with ab initio methods
    journal, December 2004

    • Morgan, Dane; Ceder, Gerbrand; Curtarolo, Stefano
    • Measurement Science and Technology, Vol. 16, Issue 1
    • DOI: 10.1088/0957-0233/16/1/039