Phase Transition Kinetics in Bi3NbO7 Evaluated by in situ Isothermal Conductivity Measurements

Kinetics of phase transformation from pseudocubic to tetragonal phase in Bi3NbO7 solid solution is studied by using the ac impedance method under isothermal conditions. Conductivity of the investigated compound is used to characterize the kinetic process of the transition. The Avrami exponent and the activation energy of phase transition are around 1.5 and 3.5eV, respectively. These kinetic parameters reveal that the pseudocubic-tetragonal transition in Bi3NbO7 .belongs to a three-dimensional diffusion-controlled growth with zero nucleation rate.     

Change of exciton-phonon interaction in layered ferroelastic crystals (Cs3Bi2I9)

The half-width of exciton absorption band (n=1) of Cs₃Bi₂I₉ layered ferroelastic crystals was studied carefully as function of temperature in the range from 5 to 300 K. For the first time, we have found a new physical effect: change of exciton-phonon interaction (from weak to strong) in the same sample as temperature increases. It was established that the temperature value T^*=150 K may be considered as characteristic one, below which a crystal loses the nature of layered substance. The effect is explained using a model that takes into account the reconstruction of the crystal lattice from non-layered to layered one.     

Structural Transition of Gd2O3：Eu Induced by High Pressure

The structural transition of bulk and uano-size Gd2O3：Eu are studied by high pressure energy disperse x-ray diffraction （XRD） and high pressure photoluminescence. Our results show that in spite of different size of Gd2O3 particles, the cubic structure turns into a possible hexagonal one above 13.4 GPa. When the pressure is released, the sample reverses to the monoclinic structure. No cubic structure presents in the released samples. That is to say, the compression and relaxation of the sample leads to the cubic Gd2O3：Eu then turns into the monoclinic one.     

Lattice Dynamics and Superconductivity of RuB2: A First-Principles Study

We report the first-principles linear response calculations on lattice dynamics and electron-phonon coupling （EPC） of superhard material RuB2. Phonon frequencies and eigenvectors are obtained throughout the whole Brillouin zone. The calculated EPC paracneters for the optical phonon modes at F indicate that the d electrons of transition metal play the most important role in deciding the superconducting behaviour, and there are sizeable contributions from B p electrons to EPC. Our calculated EPC constant is 0.41, and the estimated superconducting transition temperature Tc is 1.6K using the Coulomb pseudopotential u^＊ = 0.12, in excellent agreement with the experimental ones.     

Pressure Effects on Solid State Phase Transformation of Aluminium Bronze in Cooling Process

Effects of high pressure （6 CPa） on the solid state phase transformation kinetic parameters of aluminum bronze during the cooling process axe investigated, based on the measurement and calculation of its solid state phase transformation temperature, duration and activation energy and the observation of its microstructures. The results show that high pressure treatment can reduce the solid phase transformation temperature and activation energy in the cooling process and can shorten the phase transformation duration, which is favorable when forming fine-grained aluminum bronze.     

Shock Induced Emission from Sapphire in High-Pressure Phase of Rh2O3 （Ⅱ） Structure

A distinct optical emission from the Rh203 （Ⅱ） structural sapphire is observed under shock compression of 125, 132, and 143 GPa. The emission intensity continuously increases with the thickness of shocked sapphire. The colour temperature is determined to be about 4000 K, which is obviously smaller than the reported value of the alpha phase alumina at the pressures below 80 GPa. The present results suggest that the structural transformation will cause an obvious change of optical property in sapphire.     

High pressure phase transition and band structures of different phases in CeO2

We report a detailed theoretical calculation of the electronic band structure of CeO₂ in cubic and orthorhombic phases under pressure using a tight-binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA). The compressibility behavior of this compound was discussed in the light of the changes occurring in the electronic structure. Apart from the electronic band structure and structural stability calculations, the density of states (DOS) and Fermi energies (E_f) at various pressures are calculated. The calculated lattice parameter, transition pressure, bulk modulus and the pressure-volume relation are found out to be in good agreement with experimental results.     

Phase diagram of the relaxor (1−x)Pb(Zn1/3Nb2/3)O3-xPbTiO3 investigated by dielectric and Raman spectroscopies

Lead zinc niobate-lead titanate[(1−x)Pb(Zn_1/3Nb_2/3)O₃-xPbTiO₃] (PZN-PT) crystals with x=4.5% and x=12% have been investigated using dielectric and Raman measurements over a range of temperatures. Above room temperature, dielectric measurements show that both compositions exhibit structural phase transitions according to the phase diagram proposed by Kuwata et al. [Ferroelectrics 387 (1981) 579]. Below room temperature, an anomaly at around 180 K for the x=12% sample is observed, suggesting another phase transition. Raman measurements are used to study all phase transitions.     

A Strength Softening Phase Transition Observed in Shocked （Mg0.92,Fe0.08）SiO3 Perovskite at About 83 GPa

We report the experimental data of Hugoniot longitudinal sound velocity VL for natural （Mg0.92,Fe0.08）SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but revised by our new Hugoniot equation of state parameters. Three segments, separated by two discontinuities, appear in the VL-PH （shock pressure） plot. Analyses show that the first discontinuity at about 64 GPa, with a sharp increase of VL of about 21%, is judged to be a phase transition from enstatite to Pbnm perovskite （PV）; while the second one at about 83 GPa, with a dramatic decrease of VL of about 23%, is likely caused by a subtle structural change from Pbnm PV to tetragonal PV, accompanied by material strength softening due to melting of oxygen sublattices. This strength softening evidence is obtained first from shock wave experiments, and probably has profound implications for probing into the origin of low seismic velocity anomaly in the Earth＇s lower mantle and thus constraining the geophysical and geochemical models for the Earth＇s lower mantle.     

Numerical Simulation of Wave Propagation and Phase Transition of Tin under Shock-Wave Loading

We undertake a nmnerical simulation of shock experiments on tin reported in the literature, by using a multiphase equation of state （MEOS） and a multiphase Steinberg Guinan （MSG） constitutive model for tin in theβ, γ and liquid phases. In the MSG model, the Bauschinger effect is considered to better describe the unloading behavior. The phase diagram and Hugoniot of tin are calculated by MEOS, and they agree well with the experimental data. Combined with the M130S and MSG models, hydrodynamic computer simulations are successful in reproducing the measured velocity profile of the shock wave experiment. Moreover, by analyzing the mass fraction contour as well as stress and temperature profiles of each phase for tin, we further discuss the complex behavior of tin under shock-wave loading.     

Variable-temperature Raman scattering and X-ray diffraction studies of Bi3.25Nd0.75Ti3O12 ceramics

Neodymium-substituted bismuth titanate (Bi_3.25Nd_0.75Ti₃O₁₂, BNT_0.75) ceramics was prepared by chemical co-precipitation along with calcinations. The lattice instability has been investigated by variable-temperature Raman scattering and X-ray diffraction. The results showed that there was an orthorhombic to pseudo-tetragonal phase transition at about 695 K, in terms of the evolution of temperature dependence of Raman scattering frequencies. Some changes at about 695 K in the XRD lines, the lattice parameters (a, b, and c) as well as the orthorhombic distortion b/a have been detected in the high temperature X-ray diffraction, which confirmed the conclusion that the BNT_0.75 ceramics undergoes a ferroelectric to paraelectric phase transition at about 695 K.     

Molecular dynamics of [(CH2OH)3CNH3]2SiF6 by phase transition of 178 K

We have investigated the molecular motions of TRIS⁺ ([(CH₂OH)₃CNH₃]⁺) and ions in the [(CH₂OH)₃CNH₃]₂SiF₆ crystal below room temperature from the measurements of the spin-lattice relaxation time T₁ and the NMR absorption line of ¹H and ¹⁹F nuclei, in order to elucidate the changes of the molecular motions by the phase transition of T_c=178 K. The narrowing of the ¹⁹F-NMR line was observed around T_c=178 K and the reorientation of the anion appears above T_c. Moreover, from the analysis of the temperature dependence of T₁, we have observed that the activation energy of the reorientational motion of ions changes from 0.168 eV (T>T_c) to 0.185 eV (T<T_c). Based on these results, we found that the reorientational motion of ions is closely related to the origin of the phase transition at T_c. In addition, from the measurement of the ¹H-NMR line, we also found that the reorientational motion of H₂ in the -CH₂OH group becomes active accompanied by the phase transition.     

Raman spectroscopy study of REH3 under pressure

The Raman spectroscopic studies of two rare earth trihydrides: Y H₃, HoH₃, have been performed in the pressure range from ambient up to 16 GPa and 25 GPa respectively. For the first time samples of REH₃ in the form of powder have been studied by Raman spectroscopy using the Diamond Anvil Cell (DAC) technique. A rapid decrease of Raman activity has been observed for the hydrides under pressure values in the vicinity of structural phase transition. Metallization as a possible reason for the observed dramatic change of the REH₃ Raman activity has been discussed.     

Temperature dependent Raman scattering in polycrystalline Bi4Ti3O12 thin films

Polycrystalline Bi₄Ti₃O₁₂ thin films were prepared on quartz substrates by pulsed laser deposition. The films were crystallized in the orthorhombic layer perovskite structure confirmed by X-ray diffraction and Raman spectroscopy. The Raman spectra are strongly dependent on temperature. A subtle phase transition in the temperature range 473-573 K exists in polycrystalline BTO thin films, which is evidenced by the disappearance of the Raman band at 116 cm⁻¹ and appearance of a new Raman band at 151 cm⁻¹. The two broad Raman bands centered at the 57 and 93 cm⁻¹ at 300 K break up into clusters of several sharp Raman peaks at 77 K, due to monoclinic distortion of orthorhombic structure at low temperature in the as-prepared Bi₄Ti₃O₁₂ thin films.     

A high pressure distorted α-uranium (Pnma) structure in plutonium

Under pressure many rare earths and actinide metals transform to α-U type structure or its lower symmetry distorted forms. We have reinterpreted the diffraction data of Dabos et al. for Pu [S. Dabos et al. J. Alloys Compd. 190 (1993) 237] and find that an Am IV type distorted α-U structure in Pnma space group can explain its high pressure phase. The structures of both the high pressure Am IV type phase and α-Pu, the 0.1 MPa phase, are shown to have a distorted hcp topology. The upturn in the atomic volume of Pu at 0.1 MPa can also be rationalized on the basis of this proposal.     

Magnon-TA phonon interaction and the specific heat during the premartensitic transformation in ferromagnetic Ni2MnGa

From the basic spin electron-phonon coupling, we deduced the magnon-TA phonon interaction in the Ni₂MnGa alloy instead of the magnetoelastic coupling between the magnetization and the amplitude of the TA phonon and suggested that the premartensitic transformation (PT) can be driven by the one-magnon-one-TA phonon interaction. Based on the established interaction Hamiltonian, the specific heat varying with the temperature has been calculated and the specific heat anomaly at the PT temperature has been predicated to make a great contribution to the latent heat during the PT because of the strong magnon-phonon interaction. The PT latent heat has been evaluated to be about 5 J/mol which is in agreement with the experimental results measured [Planes et al. Phys. Rev. Lett. 79 (1997) 3926].     

Structures and Phase Transition of GaAs under Pressure

A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory （DFT） is performed to calculate the lattice parameters a and c, the bulk modulus B0 and its pressure derivative B0 of the zinc-blende GaAs （ZB-GaAs）, rocksalt GaAs （RS-GaAs）, CsCl-GaAs, NiAs- GaAs and wurtzite GaAs （WZ-GaAs）. Our results are consistent with the available experimental data and other theoretical results. We also calculate the phase transition pressures among these different phases. The results are satisfactory.     

Giant thermodynamical optical effect near ferroelastic phase transition point in Cs3Bi2I9 layered crystal

For the first time we have found a new giant thermodynamical optical effect near the ferroelastic phase transition point in Cs₃Bi₂I₉ layered crystal. The effect is appeared as periodical oscillations in time of the reflection coefficient. This phenomenon is caused by the small temperature deviations in thermodynamical system the appearance of which in the reflection spectra is strongly amplified in the ferroelastic phase transition point. The optical oscillations are explained on the base of a model that takes into account the temperature dependence of the refractive index through the order parameter (spontaneous strain) of the crystal.     

High-pressure Raman and infrared study of ZrV 2O7

The room-temperature Raman and infrared spectra of zirconium vanadate (ZrV ₂O₇) were observed up to pressures of 12 GPa and 5.7 GPa, respectively. The frequencies of the optically active modes at ambient pressure were calculated using direct methods and compared with experimental values. Average mode Grüneisen parameters were calculated for the Raman and infrared active modes. Changes in the spectra under pressure indicate a phase transition at ∼1.6 GPa, which is consistent with the previously observed α (cubic) to β (pseudo-tetragonal) phase transition, and changes in the spectra at ∼4 GPa are consistent with an irreversible transformation to an amorphous structure.