Structural phase transitions in multipole traps

A small number of laser-cooled ions trapped in a linear radiofrequency multipole trap forms a hollow tube structure. We have studied, by means of molecular dynamics simulations, the structural transition from a double ring to a single ring of ions. We show that the single-ring configuration has the advantage to inhibit the thermal transfer from the rf-excited radial components of the motion to the axial component, allowing ions to reach the Doppler limit temperature along the direction of the trap axis. Once cooled in this particular configuration, the ions experience an angular dependency of the confinement if the local adiabaticity parameter exceeds the empirical limit. Bunching of the ion structures can then be observed and an analytic expression is proposed to take into account for this behavior.     

Structural phase transitions in KMnF3

The structural transitions of the perovskite KMnF₃ are studied with an energy-dispersive X-ray diffractometer. It is found that the 83 K transition is of first order, though the transition related to the condensation of a M₃-soft phonon mode is considerably affected by crystallographic domain-walls occurring below the 186 K transition. The latter transition is observed at 88.0 K (first-order), and 92.0 K (second-order) in different single crystals, respectively. The difference of the transition temperature and the transition order is interpreted in terms of inner strains appeared in the domain walls.     

Structural phase transitions in barium-titanate-type ferroelectrics

Barium-titanate-type ferroactive crystals are analysed thermodynamically using dimensionless variables. The paper considers the conditions of phase stability, the equation determining polarization, the interval of the possible existence of a phase (or interval of several phases of simultaneous coexistence), constraints on numerical values of thermodynamic potential coefficients. The results obtained have good qualitative agreement with experiment.     

Structural phase transitions in CdTiO3

The reconstructive phase transition from the ilmenite-like CdTiO₃ modification to the perovskite modification is investigated thoroughly. It is revealed that the reconstructive transition is determined by size effects, results in the formation of the closest packing of the ilmenite CdTiO₃ structure, and is irreversible with a decrease in temperature. The perovskite CdTiO₃ modification undergoes displacive structural phase transitions at temperatures of 110, 220, and 380°C. The first displacive phase transition is isostructural, whereas the second and third transitions are associated with rotations of oxygen octahedra.     

Structural phase transformations in annealed cubic ZnS nanocrystals

The structural changes of cubic ZnS (cZnS) nanocrystals (NCs) doped with 0.2 at.% Mn²⁺ pulse annealed in vacuum and in air, up to 500 °C, were investigated by multifrequency electron paramagnetic resonance (EPR), X-ray diffraction (XRD), and transmission electron microscopy (TEM). The samples, prepared by a surfactant (Tween20)-assisted liquid–liquid reaction at pH = 6, consist of NCs with a tight size distribution around 3 nm and high crystallinity self-assembled into a stable mesoporous structure. The EPR spectra of the as prepared samples contain only the characteristic lines of the substitutional Mn²⁺(I) centers. No spectra from Mn²⁺ ions localized in (hydro)oxidized regions of the NCs surface were observed. The absence of such a surface layer could explain the stability of the cubic (sphalerite) structure observed by XRD and TEM in the investigated cZnS:Mn NCs annealed in vacuum up to 500 °C. The observation of the cubic-hexagonal transformation for the same NCs annealed in air supports the role of such layer in promoting this structural transformation. The narrowing of the EPR spectral lines above 200 °C with the increase in the average size of the cZnS:Mn crystallites was observed. The effect was more pronounced for the sample annealed in air. EPR also revealed the formation of minute amounts of substitutional Mn²⁺-type centers in a hexagonal ZnO structure at T ~ 300 °C, corresponding to the early stages of the thermally induced oxidation of the cZnS:Mn NCs.     

Structural phase transitions in ionic molecular solids

An overview is presented of our studies on the nature of structural instabilities in relatively complex ionic solids. These are based on parameter-free interionic potentials based on the Gordon-Kim modified electron gas formalism extended to molecular ions.

We describe the manner in which there emerge from these studies quite general concepts of “size” and “shape” as structural determinants. In particular, we discuss how these, and the approximate symmetries that they can produce, can provide a relatively simple structure-based explanation of the origins of incommensurate phases in these systems. However, we also emphasize that the existence of such symmetries does not guarantee an incommensurate phase. This can only be realized if long-range correlations are sufficiently strong to overcome random local disordering. Thus, either the molecular units are partially linked and/or there exist long-range Coulomb interactions between individual units.     

Structural phase transitions in niobium oxide nanocrystals

Niobium oxide nanocrystals were successfully synthesized employing the green synthesis method. Phase formation, microstructure and compositional properties of 1, 4 and 7 days incubation treated samples after calcinations at 450 °C were examined using X-ray diffraction, Raman, photoluminescence (PL), infrared, X-ray photoelectron spectra and transmission electron microscopic characterizations. It was observed that phase formation of Nb₂O₅ nanocrystals was dependent upon the incubation period required to form stable metal oxides. The characteristic results clearly revealed that with increasing incubation and aging, the transformation of cubic, orthorhombic and monoclinic phases were observed. The uniform heating at room temperature (32 °C) and the ligation of niobium atoms due to higher phenolic constituents of utilized rambutan during aging processing plays a vital role in structural phase transitions in niobium oxide nanocrystals. The defects over a period of incubation and the intensities of the PL spectra changing over a period of aging were related to the amount of the defects induced by the phase transition.     

Structural phase transitions in isotropic magnetic elastomers

Magnetic elastomers represent a new type of materials that are “soft” matrices with “hard” magnetic granules embedded in them. The elastic forces of the matrix and the magnetic forces acting between granules are comparable in magnitude even under small deformations. As a result, these materials acquire a number of new properties; in particular, their mechanical and/or magnetic characteristics can depend strongly on the polymer matrix filling with magnetic particles and can change under the action of an external magnetic field, pressure, and temperature. To describe the properties of elastomers, we use a model in which the interaction of magnetic granules randomly arranged in space with one another is described in the dipole approximation by the distribution function of dipole fields, while their interaction with the matrix is described phenomenologically. A multitude of deformation, magnetic-field, and temperature effects that are described in this paper and are quite accessible to experimental observation arise within this model.     

Structural phase transitions on stepped surfaces

We predict a new class of structural phase transitions which occur on a microscopic length scale on stepped surfaces. These include commensurate and incommensurate “step-step” transitions. They can occur either on clean equilibrium surfaces or can be adsorbate induced. We also present a Landau-Lifshitz classification of some of these structural phase transitions. Critical exponents characterizing these transitions can be experimentally determined by LEED measurements.     

Four-photon transitions in ZnS

The non-linear photoconductivity in ZnS has been studied by means of three-photon and four-photon excitation with a ruby and neodymium laser, respectively. By using the experimental results obtained at the two different wavelengths and the previous value of three photon non linear cross section γ₃, a quantitative determination of γ₄ is obtained. The results are compared with three different theoretical calculations: semiclassical perturbation theory, quantum electrodynamic theory and Keldysh's theory.     

Structural phase transitions in yttrium under ultrahigh pressures

X-ray diffraction studies were carried out on the rare earth metal yttrium up to 177?GPa in a diamond anvil cell at room temperature. Yttrium was compressed to 37% of its initial volume at the highest pressure. The rare earth crystal structure sequence hcp?→?Sm?type?→?dhcp?→?mixed(dhcp?+?fcc)?→?distorted fcc (dfcc) is observed in yttrium below 50?GPa. The dfcc (hR24) phase has been observed to persist in the pressure range of 50-95?GPa. A structural transition from dfcc to a low symmetry phase has been observed in yttrium at 99?±?4?GPa with a volume change of -?2.6%. This low symmetry phase has been identified as a monoclinic C2/m phase, which has also been observed in other rare earth elements under high pressures. The appearance of this low symmetry monoclinic phase in yttrium shows that its electronic structure under extreme conditions resembles that of heavy rare earth metals, with a significant increase in d-band character of the valence electrons and possibly some f-electron states near the Fermi level.     

Structural phase transitions in elpasolite- and cryolite-type fluorides

The occurrence of phase transitions in elpasolite- and cryolite-type fluorides depends mainly on two factors: the electronic structure of the involved transition element and/or the value of the tolerance factor (t) close to the lower limit of the stability range. The phase transitions have been followed using low- and hightemperature X-ray diffraction. EPR signals of Ni¹¹¹ and Pd¹¹¹ compounds are characteristic of a doublet ground state. The trivalent species are located in axially elongated octahedra and a static ← dynamic Jahn-Teller transition can be observed in some of these phases.     

Structural phase transitions in langmuir liquid crystal films

The isotherms of water molecule absorption on hyperfine Langmuir films made based on liquid crystals are investigated. A sharp increase in the adsorption capacity of the films at temperatures of 75°C (for a film with a thickness of ten monolayers) and 102°C (for a film with a thickness of five monolayers) has been revealed. This behavior is explained by structural phase transitions that take place at these temperatures.     

Structural phase transitions in KCdF3

The successive phase transitions in KCdF₃ have been studied by using X-ray diffraction and differential type thermal analysis. Three transitions are observed at 485, 471 and 243 K; these are of 1st-, 2nd- and 2nd-order respectively. The space groups of the four phases are found, from the high temperature side, to be Pm3m, P4/mbm, Pbnm and Pbnm respectively. The first and second transitions can respectively be explained in terms of the condensation of soft-phonon modes at the M and R points in the cubic Brillouin zone. The third transition may be caused by instability due to titlings of CdF₆ octahedra.     

Structural phase transitions in crystals with coupled softening modes

Structural phase transitions in crystals with more than one softening phonon mode are investigated in mean field theory. It is found that, for negative coupling energies between two modes, the critical temperature of each mode increases. For large coupling, both modes become soft at the same temperature and the phase transition becomes of first order. For positive coupling energies, the critical temperatures rapidly go to zero but not for the same value of coupling. A phase diagram is given and a possible application to alkali-TCNQ salts is discussed.     

Structural and magnetic phase transitions in rare-earth-cadmium equiatomic compounds

The tendency to structural instability and the nature of the magnetic ordering are investigated in all the cubic rare-earth-cadmium equiatomic compounds from measurements of resistivity and magnetic susceptibility. The CsCl-type structure is stable at room temperature in all the compounds. However, LaCd exhibits a lattice change at 61 K, while CeCd and PrCd undergo two transitions at 107 and 216 K, and 125 and 190 K, respectively. The low-temperature phases are unknown, but seem to have a symmetry lower than tetragonal. Other compounds are cubic at least in their paramagnetic phase. In connection with the change in the lattice symmetry, a change of the magnetic ordering is observed from ferromagnetism towards antiferromagnetism. Among the heavy rare-earth compounds, cubic thus ferromagnetic, DyCd plays a peculiar role since it undergoes a structural transition in its ordered range, the magnetoelastically stressed lattice becoming unstable again. The strength of bilinear interactions and the occurrence of quadrupolar pair coupling are then discussed.     

Structural phase transitions in crystals. I. Database

The database on structural phase transitions is presented in the simple and easy accessible form of table. The symmetry changes and temperature for 3446 phase transitions and the references for each of 2242 registered crystalline materials with well defined stoichoimetry are the main data in this table. The rules for constructing and reading the database table are also presented.     

Structural phase transitions of tellurium nanoplates under pressure

In situ high-pressure angle dispersive x-ray diffraction experiments using synchrotron radiation on Te nanoplates were carried out with a diamond anvil cell at room temperature. The results show that Te-I with a trigonal structure transforms to triclinic Te-II at about 4.9 GPa, Te-II transforms to monoclinic Te-III at about 8.0 GPa, Te-III turns to rhombohedral Te-IV at about 23.8 GPa, and Te-IV changes to body centered cubic Te-V at 27.6 GPa. The bulk moduli B0 of Te nanoplates are higher than those of Te bulk materials.