Search results for "lattice [space-time]"
showing 10 items of 692 documents
Nonexponential 2H spin-lattice relaxation as a signature of the glassy state
1990
Abstract High-precision measurements of 2H spin-lattice relaxation on several molecular glass-forming liquids have been performed. As a general feature the following can be stated: At temperatures more than ten to twenty degrees above the calorimetric glass transition temperature Tg the 2H spin-lattice relaxation is exponential; below that temperature regime the relaxation is nonexponential. This crossover from exponential to nonexponential magnetization recovery implies that no common spin temperature caused by spin diffusion exists in a 2H glass. This contrasts 1H spin-lattice relaxation which is found to be strictly monoexponential throughout. The occurrence of nonexponential 2H relaxati…
Monte Carlo study of cluster-diameter distribution: An observable to estimate correlation lengths
1997
We report numerical simulations of two-dimensional $q$-state Potts models with emphasis on a new quantity for the computation of spatial correlation lengths. This quantity is the cluster-diameter distribution function $G_{diam}(x)$, which measures the distribution of the diameter of stochastically defined cluster. Theoretically it is predicted to fall off exponentially for large diameter $x$, $G_{diam} \propto \exp(-x/\xi)$, where $\xi$ is the correlation length as usually defined through the large-distance behavior of two-point correlation functions. The results of our extensive Monte Carlo study in the disordered phase of the models with $q=10$, 15, and $20$ on large square lattices of si…
Phonon Scattering through a Local Anisotropic Structural Disorder in the Thermoelectric Solid Solution Cu_2Zn_(1−x)Fe_xGeSe_4
2013
Inspired by the promising thermoelectric properties of chalcopyrite-like quaternary chalcogenides, here we describe the synthesis and characterization of the solid solution Cu(2)Zn(1-x)Fe(x)GeSe(4). Upon substitution of Zn with the isoelectronic Fe, no charge carriers are introduced in these intrinsic semiconductors. However, a change in lattice parameters, expressed in an elongation of the c/a lattice parameter ratio with minimal change in unit cell volume, reveals the existence of a three-stage cation restructuring process of Cu, Zn, and Fe. The resulting local anisotropic structural disorder leads to phonon scattering not normally observed, resulting in an effective approach to reduce th…
β-process of supercooled o-terphenyl: a comparison of dielectrical and NMR data guided by mode-coupling theory
1990
Abstract According to predictions of mode-coupling theory of the liquid-glass transition, a Cole-Cole dynamical susceptibility is applied to the β-relaxation of supercooled o -terphenyl as studied by 2 H NMR spin-lattice relaxation and by dielectrical relaxation. A temperature-dependent amplitude (1- f ) is assumed for the β-process which yields a description of the NMR data consistent with the dielectrical data. The plateau value f separating the α- and β-processes in the two-step correlation function reveals a similar temperature dependence as compared to the Debye-Waller factor.
Bis(2-ethylhexyl)phosphoric acid/bis(2-ethylhexyl)amine mixtures as solvent media for lithium-ions: A dynamical study
2016
Abstract The self-diffusion coefficient, the spin-lattice relaxation times and ionic conductivity of lithium ions in liquid mixtures composed of bis(2-ethylhexyl)amine (BEEA) and bis(2-ethylhexyl)phosphoric acid (HDEHP) have been thoroughly investigated as a function of composition and temperature by NMR spectroscopy and conductometry. While the temperature and composition dependence of diffusion coefficients of lithium ions follow the same trend observed for those of the surfactant molecules, the spin-lattice relaxation times of lithium ions and 1 H are remarkably different. The observed behavior has been interpreted in terms of lithium ions diffusion occurring through its association with…
Aging in a free-energy landscape model for glassy relaxation. II. Fluctuation-dissipation relations.
2006
Several fluctuation-dissipation relations are investigated for a simple free-energy landscape model designed to describe the primary relaxation in supercooled liquids. The calculations of the response and of the correlation functions are performed for a quench from a high temperature to a low temperature. In the model, all dynamical quantities reach equilibrium after long times, but for times shorter than the re-equilibration time they do not exhibit time-translational invariance and the fluctuation-dissipation theorem is violated. Two measures for these violations are considered. One such measure is given by the slope in a plot of the integrated response versus the correlation function and…
DSC, Dilatometric, Dielectric, and1H NMR Studies of Phase Transitions and Molecular Motions in [N(C2H5)4]3M2Cl9 (M = Sb, Bi) Crystals
1995
Results in the dependence of stoichiometry of obtained tetraethylammonium (TEA) chloroantiomonate and chlorobismuthate salts on the molar ratio of reactants used in the synthesis are presented. Seven tetraethylammonium salts are obtained: (TEA) 6 M 8 Cl 30 , TEAMCI 4 , (TEA) 3 M 2 Cl 9 (M = Sb, Bi) and (TEA) 2 SbCl 5 . Preliminary X-ray diffraction studies on (TEA) 3 M 2 Cl 9 (M = Sb, Bi) show that they are isomorphous, crystallizing at room temperature in monoclinic symmetry. The dilatometric, dielectric, and DSC studies show that (TEA) 3 Bi 2 Cl 9 undergoes two phase transitions at T c2 = 144 K and at T c1 = 322 K while (TEA) 3 Sb 2 Cl 9 undergoes three transitions at T c3 = 185, T c2 = 2…
First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces.
2010
We present the results of calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the SrZrO(3) and PbZrO(3) (001) and (011) surfaces using the ab initio code CRYSTAL and a hybrid description of exchange and correlation. We consider both SrO(PbO) and ZrO(2) terminations of the (001) surface and Sr(Pb), ZrO, and O terminations of the polar SrZrO(3) and PbZrO(3) (011) surfaces. On the (001) surfaces, we find that all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of the SrO-terminated SrZrO(3) (001) surface second layer O atom. Between all (001) and (011) s…
Statics and Dynamics of a Glassy Crystal: A NMR- and Neutron Scattering Investigation of (NaCl) 0.35 (NaCN) 0.65
1987
The statics and the dynamics of the glass transition in (NaCl)0.35(NaCN)0.65 have been investigated by inelastic neutron scattering and are directly compared to NMR results. Insight into the relaxation dynamics is gained via the temperature dependence of the transverse acoustic phonon modes and via the spin relaxation time T1. The statics of the system is reflected by the growth of a central peak and by the distribution of electric-field gradients. Both quantities are directly related to the glass order parameter. The temperature dependence of the order parameter provides experimental evidence that in NaCl:NaCN mixed crystals the glass transition is dominated by random fields rather than by…
The structure and phase transition of mixed crystals
1996
The phase transition and molecular motions of methylammonium cations are studied in the temperature range from 110 to 450 K in the (x = 0.22, 0.345) (MACAB) crystal by x-ray DSC, dilatometric, dielectric and NMR techniques. It is shown that MACAB (x = 0.22) undergoes a structural phase transition at 222 K. The second moment of the NMR line () and the temperature dependence of spin lattice relaxation time () results are interpreted in terms of ( ion dynamics. In the high-temperature phase (I) the cations undergo isotropic reorientations. In the low-temperature phase (II) only one of three cations is still disordered, whereas the two others perform a type of reorientation about their C - N ax…