Temel Mühendislik Ana Bilim Dalı

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A Thermodynamic Study On Pbzr0.52Ti0.48O3 Ceramic Close to the Tetragonal-Cubic Transition
(Springer, 2020) Kiracı, Ali; 42475
The isobaric Grüneisen parameter and the wavenumber (frequency) of various Raman modes in PbZr1-xTixO3 (PZT x = 0.48) ceramic were calculated by means of the unit cell volume of this crystal. In addition, the damping constant (linewidth) of the Raman modes studied was computed from the pseudospin-phonon coupled and from the energy fluctuation models close to the tetragonal-cubic transition temperature of TC = 650 K. This calculation of the damping constant performed in terms of the order parameter (spontaneous polarization), which was associated with the wavenumbers of the Raman modes studied. Furthermore, the inverse relaxation time of the Raman modes in this ceramic calculated and the values of the activation energy were deduced in terms of the Arrhenius plot close to the tetragonal-cubic transition in PZT (x = 0.48) ceramic. Finally, the temperature dependence of some thermodynamic quantities, such as the isothermal compressibility and the specific heat of this ceramic, was predicted.
Calculation of the frequency shifts and damping constant for the Raman modes (A(1g), B-1) near the tetragonal-cubic transition in SrTiO3
(Scientific Technical Research Council Turkey-Tubitak, 2017) Kiracı, Ali; Yurtseven, Hasan Hamit; 42475
Raman shifts of the soft mode A(1g) and the B-1 mode are calculated at various pressures at room temperature for the cubic-tetragonal transition (P-c = 9.5 GPa) in SrTiO3. This calculation is performed using the observed volume data through the mode Gruneisen parameters of A(1g) and B-1 which vary with pressure, by fitting to the experimental wavenumbers in this crystalline system. Calculated Raman shifts are then used as order parameters to predict the pressure dependence of the damping constant and the inverse relaxation time for the cubic-tetragonal transition in SrTiO3. Our predictions from the pseudospin-phonon coupling and the energy fluctuation models can be compared with the experimental measurements when available in the literature.
Calculation of the raman frequency, damping constant (Linewidth) and the relaxation time near the tetragonal-cubic transition in PbTiO3
(Elsevier GMBH, 2017) Kiracı, Ali; Yuetseven, Hamit; 42475
Frequencies, damping constants and the relaxation times of some Raman modes including the two soft modes are calculated as a function of pressure near the tetragonal-cubic transition in PbTiO3. Calculation of the Raman frequencies is performed using the observed volume data from the literature by means of the mode Gruneisen parameter at various pressures. Pressure dependence of the damping constant and the relaxation time is predicted using the pseudospin-phonon coupled model and the energy fluctuation model by considering that the Raman frequency can be taken as the order parameter (spontaneous polarization) for the tetragonal-cubic transition in PbTiO3. Expressions from both models for the damping constants are fitted to the observed Raman linewidths of the two soft modes and for the other Raman modes the damping constant and the relaxation time are predicted close to the transition. We find that damping constants diverge and the inverse relaxation time decreases for the soft modes with increasing pressure near the critical pressure (P-c similar to 11 GPa). The other Raman modes exhibit unusual critical behavior. Our results indicate that the observed behavior of the Raman frequencies can be predicted from the volume data through the mode Gruneisen parameter for the tetragonal-cubic transition in PbTiO3. The damping constant and the relaxation time for the Raman modes can also be predicted adequately using the pseudospin-phonon coupled model and the energy fluctuation model to explain the mechanism of the phase transition between the tetragonal and cubic phases in PbTiO3
Calculation of the raman frequency, damping constant (Linewidth) and the relaxation time near the tetragonal-cubic transition in PbTiO3
(Elsevier GMBH, 2017) Kiracı, Ali; Yurtseven, H.; 42475
Frequencies, damping constants and the relaxation times of some Raman modes including the two soft modes are calculated as a function of pressure near the tetragonal-cubic transition in PbTiO3. Calculation of the Raman frequencies is performed using the observed volume data from the literature by means of the mode Gruneisen parameter at various pressures. Pressure dependence of the damping constant and the relaxation time is predicted using the pseudospin-phonon coupled model and the energy fluctuation model by considering that the Raman frequency can be taken as the order parameter (spontaneous polarization) for the tetragonal-cubic transition in PbTiO3. Expressions from both models for the damping constants are fitted to the observed Raman linewidths of the two soft modes and for the other Raman modes the damping constant and the relaxation time are predicted close to the transition. We find that damping constants diverge and the inverse relaxation time decreases for the soft modes with increasing pressure near the critical pressure (P-c similar to 11 GPa). The other Raman modes exhibit unusual critical behavior. Our results indicate that the observed behavior of the Raman frequencies can be predicted from the volume data through the mode Gruneisen parameter for the tetragonal-cubic transition in PbTiO3. The damping constant and the relaxation time for the Raman modes can also be predicted adequately using the pseudospin-phonon coupled model and the energy fluctuation model to explain the mechanism of the phase transition between the tetragonal and cubic phases in PbTiO3
Damping constant and the relaxation time calculated for the lowest-frequency soft mode in the ferroelectric phase of Cd2Nb2O7
(Elsevier GMBH, 2016) Kiracı, Ali; Yurtseven, H.; 42475
The temperature dependence of the phonon frequency omega(ph) and of the damping constant Gamma(sp) due to pseudospin-phonon coupling of the lowest-frequency soft mode is calculated in the ferroelectric phase near the transition temperature (T-C =196 K) in Cd2Nb2O7. Raman frequency of the soft mode is used as an order parameter which is calculated from the molecular field theory. On that basis, the damping constant is calculated by fitting the expressions from the pseudospin-phonon coupled model and the energy fluctuation model to the observed linewidth from the literature below T-C in Cd2Nb2O7. From our analysis, we find that the molecular field theory is adequate for the soft mode behaviour and that both models are also satisfactory for the divergence behaviour of the damping constant as T-C is approached from the ferroelectric phase in Cd2Nb2O7. Values of the activation energy U are extracted from the temperature dependence of the damping constant (HWHM) of the soft mode in the ferroelectric phase of this crystal. Also, the inverse relaxation time is predicted using the Raman frequency and damping constant close to the T-C in the ferroelectric phase of Cd2Nb2O7, which increases considerably as T-C is approached from the ferroelectric phase, as observed experimentally. (C) 2016 Elsevier GmbH. All rights reserved.
Temperature dependence of the damping constant and the relaxation time close to the tetragonal-cubic phase transition in SrZrO3
(Elsevier Science BV, 2017) Kiracı, Ali; Kiracı, Ali; 42475
The damping constant Gamma(sp) due to the pseudospin-phonon coupling is calculated as a function of temperature using the pseudospin-phonon coupled model and the energy fluctuation model close to the tetragonal-cubic transition (T-C = 1443 K) in SrZrO3. Using the observed Raman frequencies and the linewidth (FWHM) of the soft modes (E-g and A(1g)) from the literature, predictions of both models studied, are examined for the tetragonal-cubic transition in this crystalline system. Values of the activation energy U are extracted and also the inverse relaxation time is predicted as a function of temperature close to the phase transition studied in SrZrO3. Divergence behaviour of the damping constant (FWHM) of the soft modes is predicted from both models as also observed experimentally when T-C is approached from the tetragonal to the cubic phase in SrZrO3. The relaxation time also diverges close to the T-C in this crystal. It is indicated that the tetragonal cubic transition is of a second order as predicted from both models studied here, as also observed experimentally in SrZrO3.
Temperature dependence of the polarization, dielectric constant, damping constant and the relaxation time close to the ferroelectric-paraelectric phase transition in LiNbO3
(Elsevier GMBH, 2017) Kiracı, Ali; Yurtseven, H.; 42475
We calculate the order parameter (spontaneous polarization) and the inverse dielectric susceptibility at various temperatures in the ferroelectric phase of LiNbO3 for its ferroelectric-paraelectric phase transition (T-C =1260 K) using the Landau phenomenological model. For this calculation, the Raman frequencies of the soft optic mode (TO1) are used as the order parameter and the fitting procedure is employed for both the order parameter and the inverse dielectric susceptibility by means of the observed data from the literature. The temperature dependences of the damping constant and the inverse relaxation time are also computed using the pseudospin-phonon coupled model and the energy fluctuation model for the ferroelectric phase of LiNbO3. The activation energy is deduced from the damping constant for both models studied and compared with the k(B)T(C) value of LiNbO3. We find that the order parameter (Raman frequency of the TO1 mode) and the inverse dielectric susceptibility decrease with increasing temperature, as expected from the mean field model. We also find that the damping constant and the inverse relaxation time of this soft mode increases and decreases, respectively, with increasing temperature on the basis of the two models studied in the ferroelectric phase of LiNbO3. This indicates that our method of calculation is satisfactory to describe the observed behaviour of the ferroelectric-paraelectric phase transition in LiNbO3.

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