Search results for "transition"
showing 10 items of 3988 documents
Ab initio phase diagram of silver
2021
Silver has been considered as one of the simple one-phase materials that do not exhibit high pressure or high temperature polymorphism. The solid phase of Ag at ambient conditions is face-centered cubic (fcc) one. However, very recently another solid phase of silver, body-centered cubic (bcc) one, was detected in shock-wave (SW) experiments, and a more sophisticated phase diagram of Ag with the two solid phases was published by Smirnov. In this work, using a suite ofab initioquantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid-solid phase boundaries, …
Large scale computer modelling of point defects in ABO 3 perovskites
2005
We present results for basic intrinsic defects: F-type electron centers, free and bound electron and hole polarons in ABO3 perovskites. Both one-site (atomic) and two-site (molecular) hole polarons are expected to coexist, characterized by close absorption energies. Shell Model (SM) and intermediate neglect of differential overlap (INDO) calculations of the F center diffusion indicate that the relevant activation energy is quite low, ca. 0.8 eV. Further INDO calculations support the existence of self-trapped electron polarons in PbTiO3, BaTiO3, KNbO3, and KTaO3 crystals. The relevant lattice relaxation energies are typically 0.2 eV, whereas the optical absorption energies are around 0.8 eV.…
<title>Glass to ferroelectric phase transition induced by ac electric field in PbMg<formula><inf><roman>1/3</roman><…
2003
The nonlinear dielectric response of epitaxial heterostructures of relaxor ferroelectric PbMg1/3Nb2/3O3 thin films was experimentally studied using digital Fourier analysis. The amplitudes and the phase angles of the dielectric harmonics were determined as a function of temperature and the amplitude of the sinusoidal ac field. The response of the films was reconstructed assuming a linear contribution of the film-electrode interface capacitance. In the films at low amplitudes of ac field, a glass-like behavior was identified by a maximum in the third-order nonlinear dielectric permittivity around the freezing temperature, accompanied by a square field dependence of the amplitudes of the odd …
Thermodynamic properties at the phase transition of Pb(Zr, Sn, Ti)O3solid solutions
2000
Abstract Field induced deformation and electrocaloric effect are investigated in the vicinity of phase transition at 163°C. The sharp increase of electrostriction below Tc is explained by the field induced ferroelectric to antiferroelectric phase transition. The antiferroelectric phase appears and remains stable below Tc in the absence of field. Elastic compliance and thermal expansion as functions of temperature are studied.
Relation between deformation and polarization in the region of diffused phase transition of plzt 8/65/35
1995
Abstract The deformation as a function of polarization was measured in PLZT 8-10/65/35 in the region of diffused phase transition. A different behaviour of deformation in the region of double hysteresis loops was observed corresponding to ferroelectric and nonpolar phases as well as to the field induced phase transition region. In the ferroelectric phase the results are described by electrostriction. The decrease of volume as well as small longitudinal deformations at the field induced transition to ferroelectric state are explained by large remanent deformations, existing in the nonpolar phase. Since description of deformation in the framework of electrostriction cannot be motivated in the…
Experimental evidence for a local disorder in pure and doped perovskites
1992
Abstract In the soft mode picture, the ferroelectric phase transitions in most of ABO3 perovskites are triggered by the long wavelength oscillations of the B ions against their oxygen cage. There is now a lot of experimental evidence that this picture is incomplete. An extra contribution has to be included in the dynamical response. This contribution is usually thought to arise from local lattice distorsions; this is what will be called local disorder. A complete understanding of this local disorder requires the experimental determination of the microscopic origin, of the dynamics and spatial extension of the lattice distorsions. A useful way to summarize these requirements is to use the co…
Magnetic field tuning of the smart materials domain structure
1998
The investigation of the behavior of the ferroelectric phase transition with magnetic filed tuning and concentration change is highly attractive owing to the possibility to prepare alloying samples and to predict theoretically the parameters of the magnetic field and concentration response at relatively small concentrations. These parameters may be extracted from the equation of states of the perovskite under investigation in the assumption of the linear response. The study of the movement of the paraelectric - ferroelectric interphase boundary in (Ba,Sr)TiO 3 with concentration change and in constant magnetic fields is provided in the framework of the mean-field theory. The analytical solu…
Phase transitions of Pb0.99Nb0.02(Zr0.75Sn0.20Ti0.05)O3ceramics
2001
Abstract The dielectric, elastic and electromechanical properties, electrocaloric effect and thermal expansion of poled and depoled Pb0.99Nb0.02(Zr0.75Sn0.20Ti0.05)O3 samples are presented to evaluate the nature of polar phases existing in the solid solution above room temperature. The Kittel's free energy expansion is used to explain some essential features of physical properties.
Monte Carlo Simulations of Alloy Phase Transformations
1994
The use of Monte Carlo simulation methods for study of order-disorder phase transitions in lattice models of alloys is reviewed, with an emphasis on interfacial phenomena and the kinetics of ordering and/or phase separation. Topics discussed include the attempt to predict the phase diagram of Fe-Al alloys from recent measurements of effective interaction parameters, competition between magnetic and crystallographic ordering in such alloys, and the structure of their antiphase domain boundaries. Both an interfacial roughening transition of this domain wall and interfacial enrichment phenomena are predicted. Then simulations of alloy-vacuum surfaces are discussed, and it is shown that both ca…
Photoelectron spectroscopy of thin discontinuous metal films deposited onto a sapphire substrate
1995
Abstract The charging of small metallic clusters forming discontinuous gold and gallium films, condensed in vacuum onto an insulating substrate (sapphire), was experimentally studied by the method of ultraviolet photoelectron spectroscopy (UPS) for a photon energy of 5.4 eV. It seems that the charging is due to electron emission as well as to electron transfer from metal islands to the empty electron states in the metal-insulator interface.