Piezoelastic properties of retgersite determined by ultrasonic measurements
The elastic tensor of the tetragonal NiSO4 . 6H2O (retgersite) was measured with a resonant ultrasonic plane parallel plate technique at room temperature as a function of hydrostatic pressure in the range of 0.1-50 MPa and the piezoelastic coefficients have been derived. The monotonic increase in the cij shows that retgersite does not undergo a phase transition in this pressure range. Density functional theory (DFT) based calculations within the linear response method were used to predict the variation of the cij in the range of 1-1000 MPa in the static limit. A comparison of the two data sets shows that while structural parameters and elastic stiffness coefficients are well reproduced by the DFT model, theoretical piezoelastic coefficients of compressible compounds are only in moderate agreement with the corresponding experimental values. The limitations of DFT-based calculations for the calculation of piezoelastic coefficients are discussed.
KeywordsDensity Functional Theory Interatomic Distance Ultrasonic Wave Ultrasonic Measurement Resonant Ultrasound Spectroscopy
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