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A Database to Enable Discovery and Design of Piezoelectric Materials

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A Database to Enable Discovery and Design of Piezoelectric Materials

Maarten de Jong et al. Sci Data.

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.

Conflict of interest statement

The authors declare no competing financial interests.

Figures

Figure 1
Figure 1. A Heckmann diagram.
Part of a Heckmann diagram, showing the relation between mechanical and electrical properties of solids. After Nye.
Figure 2
Figure 2. An overview of the symmetry constraints on piezoelectric tensors for various crystal point groups, together with surface representations of the piezoelectric tensor.
Piezoelectric tensors and symmetry classes considered in this work, part I. Typical representations of the longitudinal piezoelectric modulus in 3D are also shown for each crystal point group.
Figure 3
Figure 3. An overview of the symmetry constraints on piezoelectric tensors for various crystal point groups, together with surface representations of the piezoelectric tensor.
Piezoelectric tensors and symmetry classes considered in this work, part II. Typical representations of the longitudinal piezoelectric modulus in 3D are also shown for each crystal point group.
Figure 4
Figure 4. High-Throughput calculation scheme.
Flowchart showing a schematic of the HT-infrastructure for calculating piezoelectric constants, including error-checking steps and database insertions.
Figure 5
Figure 5. The longitudinal piezoelectric modulus.
Visualization of the piezoelectric tensor: directional dependence of the longitudinal piezoelectric constant in cubic LaOF. Note that the maximum and minimum piezoelectric constants, eijmax, occur for the 111 family of crystallographic directions.
Figure 6
Figure 6. Distribution of piezoelectric constants.
A graphical representation of the piezoelectric dataset, currently comprising of 941 materials. A series of concentric circles indicate constant values of the maximum longitudinal piezoelectric modulus, eijmax. Concentric circles corresponding to moduli eijmax of 1, 2.5, 5, 10 and 20 C/m2 are indicated explicitly in the figure. The compounds are broken up according to the crystal system and the different point group symmetry-classes considered in this work.
Figure 7
Figure 7. Plot of experimental versus calculated piezoelectric constants.
Comparison of experimental and calculated piezoelectric constants (eijmax) for a selected set of systems, with calculated Pearson correlation coefficient r and Spearman correlation coefficient ρ reported.

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Cited by 5 PubMed Central articles

References

Data Citations

    1. De Jong M., Chen W., Geerlings H., Asta M., Persson K.. Dryad. 2015 http://dx.doi.org/10.5061/dryad.n63m4 - DOI

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