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We studied the temperature and pressure structural stability of 5 nm BaTiO3 particles by using high resolution synchrotron X-ray diffraction, high pressure Raman spectroscopy, and high pressure impedance technique. A coexistence of the tetragonal and orthorhombic phases is observed in 5 nm Barium titanate BaTiO3 particles with weight fractions 67(6.6)% and 33(8.0)% at ambient condition, respectively. In the temperature range from -123 °C to 177 °C, the phase boundaries of 5 nm BaTiO3 are diffusive and several phases coexist. Pressure dependent Raman spectra of 5 nm BaTiO3 indicates that there exist two phase transitions: the first is at 7.5 GPa when the coexisting phases of orthorhombic and tetragonal undergoes transition to tetragonal phase; the second is around 17.3 GPa when the tetragonal transforms to cubic phase. Observed transitions were confirmed by the high pressure impedance property measurement. [ABSTRACT FROM AUTHOR]

Bi2NiTiO6 compound which shows both magnetic (TM = 58 K) and ferroelectric properties (TC = 513 K) was synthesized under high pressure of 5 GPa and temperature of 1273 K. The crystal structure, as determined by X-ray powder diffraction and neutron powder diffraction, is a distorted A(B1B2)O3 type perovskite with space group Pn21a. Structural evolution of multiferroic Bi2NiTiO6 shows that there are two isostructural phase transitions at ∼2 GPa and ∼15 GPa under high pressure and at room temperature and indicates that isostructural phase transitions occurred with temperature higher than 823 K under ambient condition. All the isostructural phase transitions come from the Bi ion discontinuous shift, which identifies the phase transition at ∼15 GPa and at temperature higher than 823 K are the same. Using a modified high-T Birch-Murnaghan equation of state and a thermal-pressure approach, we have derived the thermoelastic parameters of high pressure phase Bi2NiTiO6, including the ambient bulk modulus K0, temperature derivative of bulk modulus at constant pressure, volumetric thermal expansivity, pressure derivative of thermal expansion, and temperature derivative of bulk modulus at constant volume. [ABSTRACT FROM AUTHOR]

Using high resolution synchrotron x-ray diffraction, we systemically study the crystal structure evolution of nano BaTiO3 as function of temperatures and particle sizes. In the temperature range from 200 K to 450 K, the nano BaTiO3 with different particles in the range from 5 nm to 100 nm are phase coexisting. The phase fraction evolutions of different nano BaTiO3 indicated that there is an anomaly at particle size around 20 nm, a phase reentrance taking place. The competition of the shear stresses and the compressive stresses on the particle surface, and the delicate balance between them are responsible for the reentrance phenomenon. [ABSTRACT FROM AUTHOR]

The phase relation of tetragonal and cubic PbTiO3 and their unit-cell parameters have been determined by synchrotron x-ray diffraction at pressures up to 7.8 GPa and temperatures up to 1074 K with a cubic anvil apparatus. From these measurements, a pressure-temperature phase boundary between the tetragonal and cubic phases has been established. With increasing temperature or pressure, the c/a ratio of the ferroelectric, tetragonal PbTiO3 becomes closer to unity, suggesting that both heating and compression favor the paraelectric, cubic structure. Using a modified high-T Birch-Murnaghan equation of state and a thermal-pressure approach, we have derived the thermoelastic parameters of tetragonal and cubic PbTiO3, including the ambient bulk modulus K0, temperature derivative of bulk modulus at constant pressure, volumetric thermal expansivity, pressure derivative of thermal expansion, and temperature derivative of bulk modulus at constant volume. Our obtained K0 value for tetragonal PbTiO3 is consistent with previously reported results, while that for cubic PbTiO3 is smaller than earlier results probably due to differences in the experimental techniques used (cubic anvil apparatus versus diamond anvil cell) and related stress conditions of the samples. All other thermoelastic parameters for both tetragonal and cubic PbTiO3 have been determined for the first time. Compared with previous high-temperature data at atmospheric pressure, our P-V-T dataset for tetragonal PbTiO3 infers a pressure-induced crossover in volumetric thermal expansion from negative to positive between 0 and 1 GPa, an phenomenon that is of fundamentally interest and practically important. [ABSTRACT FROM AUTHOR]

We conducted in-situ high-temperature neutron and X-ray diffraction studies on tetragonal PbTiO3. Using a combination of Rietveld analysis and Maximum Entropy Method, the nuclear and charge density distributions were determined as a function of temperature up to 460 °C. The ionic states obtained from charge density distributions reveal that the covalency of Pb–O2 bonds gradually weakens with increasing temperature. The spontaneous polarizations calculated from the contributions of ionic state, ionic displacement, and nuclear polarization, are in good agreement with the experimental measurements. This method provides an effective approach to determine spontaneous polarizations in multiferroics with high-current leakage and low resistance. [ABSTRACT FROM PUBLISHER]

We studied polycrystalline tetragonal LaFeAsO0.9F0.1 up to 9 GPa using time-of-flight neutron and synchrotron X-ray diffraction. Consistent with previous studies, the layer-structured LaFeAsO0.9F0.1 has a bulk modulus of 74–79 GPa, with the c−axis being twice as compressible as the a−axis. The refined structural parameters under pressure show non-monotonic variation with kink points at 4 GPa, well correlating with a maximum superconducting temperature (Tc) of 43 K previously reported for LaFeAsO0.9F0.1. At this pressure, however, both the As–Fe–As bond angle and anion height from the Fe layers deviate substantially from the respective ideal values of 109.47° and 1.38 Å for a regular FeAs4 tetrahedron. These findings indicate that the correlation between the maximum Tc and the geometry of conductive Fe–As layers is material dependent and may also be sensitive to atomic doping in the parent Fe-based superconductors. [ABSTRACT FROM PUBLISHER]

Dense (1− x)BiScO3–xPbTiO3 nanoceramics with morphotropic phase boundaries and an average grain size of 11nm were prepared. Synchrotron X-ray diffraction studies revealed that tetragonal and monoclinic phases coexist, and the grain boundary regions could be modeled as a paraelectric cubic phase. The grain boundary regions possessed complicated stress and electric fields. The polarization switching became more difficult under electric field due to the restriction and screening effect of grain boundary regions. The nanoceramics retained ferroelectricity with d 33 ∗ =292.9±29.8pmV−1 and d 33 =19.8pCN−1. [ABSTRACT FROM AUTHOR]

Abstract Sulfide-based conductors are one class of the most promising solid electrolytes for next-generation of all-solid-state batteries due to their advantages on high ionic conductivity and favorable mechanical properties of easy densification. Besides new material chemistry to be explored, understanding the pressure effect on structure and property is equally important from both fundamental and practical considerations, as pressure is one way to tune the properties of such solid electrolytes. Here we report the pressure-driven structural evolution and conductivity change of Na 3 SbS 4 solid electrolyte through the integration of molecular dynamics (MD) simulation and in-situ experiments. Theoretical calculation predicts that no phase transition happens to tetragonal Na 3 SbS 4 under 10 GPa isotopically pressure. Synchrotron X-ray diffraction and Raman results confirm that Na 3 SbS 4 keeps stable tetragonal structure but shows anisotropic compressibility along different directions. After pressure release, the ionic conductivity of Na 3 SbS 4 increases by four folds to 1.6 mS cm−1, which is resulted from the dramatic decrease of grain boundary resistance. Highlights • Both theoretical calculation and in-situ high-pressure experiments are integrated. • Na 3 SbS 4 keeps tetragonal structure but show anisotropic compressibility. • The ionic conductivity of Na 3 SbS 4 increases to 1.6 mScm−1 after pressure treatment. • Decreased grain boundary resistance contributes to the increase of conductivity. [ABSTRACT FROM AUTHOR]

Abstract: The phase relationship of the TbO1.81–Mn3O4–Fe2O3 pseudo-ternary system synthesized at 1200°C was determined using X-ray and neutron diffraction method. Four solid solutions, Mn3−3 x Fe3 x O4 (0.00⩽ x ⩽0.278), Mn3−3 x Fe3 x O4 (0.291⩽ x ⩽0.667), Mn2−2 x Fe2 x O3 (0.89⩽ x ⩽1.00), and (Tb1− y Mn z Fe x )(Fe w Mn1− w )O3 (1−y + x + z ⩽1, 0.00⩽ w ⩽1.00) were found along with six two-phase regions and three three-phase regions. The boundaries were determined by several different methods such as phase disappearing, the Vigard’s law, and the lever rule. [Copyright &y& Elsevier]