Ultrasonic and piezoelectric investigations on single crystals of 3-nitroaniline

Bain, Alison M.; El-Korashy, Nagah; Gilmour, Sandra; Pethrick, Richard A.; Sherwood, J. N.

doi:10.1080/13642819208224591

Cited by 22 publications

(30 citation statements)

References 11 publications

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“…Durene, C 6 H 2 (CH 3 ) 4 . Because of the validity of the rigid-body approximation and the simplicity of the model potential, there have been many calculations of the elastic constants of aromatic hydrocarbons, such as benzene, 73,77,81 naphthalene, 77,82 and anthracene.…”

Section: Resultsmentioning

confidence: 98%

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Elastic Constant Calculations for Molecular Organic Crystals

Day

Price

Leslie

2000

Crystal Growth & Design

109

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Elastic constants of a set of molecular organic crystals have been calculated within the crystal modeling program DMAREL, which was developed to allow the use of highly accurate, anisotropic atom-atom potentials. A set of six molecular crystals (durene, m-dinitrobenzene, the form of resorcinol, pentaerythritol, urea, and hexamethylenetetramine) has been chosen to sample a range of intermolecular interactions and crystal symmetries. The sensitivity of such calculations to variations in empirical repulsion-dispersion parameters and the electrostatic model is determined and discussed relative to the other errors in the theoretical model and typical experimental uncertainties. We find that model potentials whose functional form has been simplified often reproduce crystal structures and lattice energies adequately but perform poorly when used to calculate elastic constants. This is because more theoretically justified potentials are required to satisfactorily model the curvature at the equilibrium geometries. The rigid-molecule approximation can result in exaggerated elastic constants, and the neglect of thermal effects also leads to significant overestimation of the stiffness constants.

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Section: Resultsmentioning

confidence: 98%

“…Pentaerythritol, C(CH 2 OH) 4 . Pentaerythritol crystallizes in a body-centered tetragonal space group, (I4 h, Z ) 2) with hydrogen bonding extending in the ab plane ( Figure 4).…”

Section: Resultsmentioning

confidence: 99%

Elastic Constant Calculations for Molecular Organic Crystals

Day

Price

Leslie

2000

Crystal Growth & Design

109

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“…To the best of our knowledge, no prior analysis of the piezoelectric properties of mNA crystal has been reported in literatures, aside from the experimental ndings of the longitudinal components (d 31 17,22,23 in the past twenty years. The calculated elastic stiffness constants of the mNA crystal and the experimentally measured ones are summarized in Table 3.…”

Section: 3031mentioning

confidence: 99%

First-principles analysis of a molecular piezoelectric meta-nitroaniline

Wang

Dai

et al. 2018

RSC Adv.

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The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its singlecrystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO 3 . A molecularlevel insight into the piezoelectric properties of mNA is provided. These results are helpful not only for better understanding mNA, but also for developing new piezoelectric materials.

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“…Bain et al reported on large values of piezoelectric coefficients obtained by a direct method: d 31 and d 33 of about 31 pm/V and 7 pm/V, respectively. 16 Lattice distortions measured by the synchrotron X-ray multiple diffraction technique under an applied electric field proved these coefficients to be as high as 165 pm/V and 103 pm/V. 17 The synchrotron X-ray multiple diffraction technique also revealed a distinct signature of ferroelectricity in the m-NA crystal 18 the hysteresis-like behaviour of the X-ray rocking curve peaks in the plane parallel to b-axis was caused by the application of an electric field E with a steeply rising strength along the polar c-axis.…”

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confidence: 99%

“…Taken into account that PFM method measures only switchable polarization under local PFM conditions, these values match well with those obtained by a direct method in a bulk crystal. 16 In order to further investigate ferroelectric properties in m-NA crystal, the pyroelectric technique for the measurement of the electric charge induced by the temperature change was used. Figure 3 represents the variation of the pyroelectric current with a change of the ramp temperature obtained by the dynamic pyroelectric measurement.…”

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confidence: 99%

Probing ferroelectric behaviour in charge-transfer organic meta-nitroaniline

Isakov

Vasilev

Gomes

et al. 2016

Applied Physics Letters

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Potential ferroelectricity in charge-transfer organic materials is often masked by the intrinsic conductivity. Here, we report the compelling evidence of ferroelectricity in organic π-conjugated meta-nitroaniline (m-NA) crystals as shown by the local electromechanical measurements using the piezoresponse force microscopy (PFM) technique. m-NA is a charge-transfer molecular material with the exceptional optical non-linearity and perceptible conductivity along the crystallographic polar axis. While standard Sawyer-Tower measurements revealed an apparently lossy-dielectric hysteresis, The PFM switching spectroscopy indicated clear ferroelectric behaviour in this technologically important multifunctional material. Further study of the pyroelectric properties in m-NA crystals confirmed their high spontaneous polarization of 18 μC/cm2 at room temperature, comparable to the best known organic ferroelectrics.

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Ultrasonic and piezoelectric investigations on single crystals of 3-nitroaniline

Cited by 22 publications

References 11 publications

Elastic Constant Calculations for Molecular Organic Crystals

Elastic Constant Calculations for Molecular Organic Crystals

First-principles analysis of a molecular piezoelectric meta-nitroaniline

Probing ferroelectric behaviour in charge-transfer organic meta-nitroaniline

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