Search results for "Structure factor"
showing 10 items of 95 documents
Inelastic neutron scattering measurements on Nd2Fe14B and Y2Fe14B single crystals
1992
Abstract Inelastic neutron scattering measurements have been carried out on Nd 2 Fe 14 B and Y 2 Fe 14 B single crystals. Temperature dependent acoustic magnon dispersion curves have been found along the high-symmetry directions [0,0,1] and [1,0,0] with a gap at (0,0,2). Soft mode behaviour at spin wave vector q = 0 was observed for Nd 2 Fe 14 B near the spin reorientation temperature. The inelastic scattering intensity decreases steeply for larger q . Therefore, the dispersion curves could be measured until the middle of the Brillouin zone only. The experimental results are discussed in the frame of a classical spin wave model.
Transport of Mobile Particles in an Immobile Environment: Computer Simulations of Sodium Silicates
2007
Molecular dynamics (MD) simulations of various sodium silicate melts, (Na2O)x(SiO2) with x=2, 3, 20, are presented. In these systems, the mobility of sodium ions is much higher, often by orders of magnitude, than that of the silicon and oxygen atoms forming a tetrahedral network structure. We show that the high mobility of sodium is intimately related to the chemical ordering in sodium silicates. A network of percolating sodium-rich channels is formed in the static structure that serve as diffusion channels for the sodium ions. This channel network is revealed in static structure factors by a prepeak at the wavenumber q=0.95 A-1. Inelastic neutron scattering experiments of sodium silicate m…
Amorphous Silica at Surfaces and Interfaces: Simulation Studies
2003
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car—Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underlies the classical simulation. By means of a pure classical MD, the interface between amorphous and crystalline SiO2 is investigated, and as a third example the structure of a silica melt between walls is studied in equilibrium and under shear. We show that in the latter three examples important structu…
Structural and dynamical properties of sodium silicate melts: An investigation by molecular dynamics computer simulation
2001
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the coordination numbers, the temperature dependence of the Q^(n) species and the static structure factor, and compare them with experiments. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and the homogeneously distributed sodium atoms which are surrounded on average by 16 silicon and other sodium atoms as nearest neighbors. We compare the diffusion of the ions in the sodium silicate systems with that in pure silica a…
Dynamical block analysis in a non-equilibrium system
1991
Abstract We present molecular dynamics simulation results of quenches into the unstable region of a two-dimensional Lennard-Jones system. The evolution of the system from the non-equilibrium state into equilibrium was analyzed with a dynamical block analysis. This can lead to a new approach in the study of non-equilibrium phenomena. We show that with such an analysis one can obtain results on the dynamic evolution as the system evolves, consistent with those obtained from and analysis of the pair-distribution function, structure factor and excess energy. The simulations were carried out on the parallel computer of the condensed matter theory group at the University of Mainz.
ORDERING KINETICS IN QUASI-ONE-DIMENSIONAL ISING-LIKE SYSTEMS
1993
We present results of a Monte Carlo simulation of the kinetics of ordering in the two-dimensional nearest-neighbor Ising model in anL xM geometry with two free boundaries of length M≫L. This model can be viewed as representing an adsorbant on a stepped surface with mean terrace widthL. We follow the ordering kinetics after quenches to temperatures 0.25 ⩽ T/Tc ⩽ 1 starting from a random initial configuration at a coverage ofΘ=0.5 in the corresponding lattice gas picture. The systems evolve in time according to a Glauber kinetics with nonconserved order parameter. The equilibrium structure is given by a one-dimensional sequence of ordered domains. The ordering process evolves from a short ini…
Disordered hyperuniformity in superconducting vortex lattices
2020
Particles occupying sites of a random lattice present density fluctuations at all length scales. It has been proposed that increasing interparticle interactions reduces long range density fluctuations, deviating from random behaviour. This leads to power laws in the structure factor and the number variance that can be used to characterize deviations from randomness which eventually lead to disordered hyperuniformity. It is not yet fully clear how to link density fluctuations with interactions in a disordered hyperuniform system. Interactions between superconducting vortices are very sensitive to vortex pinning, to the crystal structure of the superconductor and to the value of the magnetic …
A molecular dynamics simulation study of the alpha-relaxation in a 1,4-polybutadiene melt as probed by the coherent dynamic structure factor.
2004
The dynamic coherent structure factor Scoh(q,t) for a 1,4-polybutadiene (PBD) melt has been investigated using atomistic molecular dynamics simulations. The relaxation of Scoh(q,t) at q = 1.44 angstroms(-1) and q = 2.72 angstroms(-1), corresponding to the first and second peaks in the static structure factor for PBD, was studied in detail over a wide range of temperature. It was found that time-temperature superposition holds for the alpha-relaxation for both q values over a wide temperature range and that the alpha-relaxation can be well described by a stretched (Kohlrauch-William-Watts) exponential with temperature independent but q dependent amplitude and stretching exponent. The alpha-r…
Structure relaxation after temperature jumps in homogeneous polystyrene/poly(styrene-co-bromostyrene) blends
1988
Concentration fluctuations in polymer blends and their change after a temperature jump were studied by time-dependent small angle X-ray scattering experiments. Measurements were conducted on homogeneous mixtures of polystyrene and a partially brominated derivative. Structure factors in thermal equilibrium show the form given by the random phase approximation, thus enabling a direct determination of theχ-parameter and the mean radius of gyration. TheT-dependence ofχ can be understood as the result of superposed enthalpic contributions and a free volume term. In theT-jump experiments, samples were quenched to temperatures near Tg. Relaxation occurs on the time scale of minutes and is nonexpon…
Spinodal decomposition of a two-dimensional model alloy with mobile vacancies
1991
Abstract Monte Carlo simulations are performed for the initial stages of phase separation in a model binary alloy (AB), where unmixing is caused by a repulsive energy between atoms of different kind ( e AA = e BB = e ), and a small fraction c v of mobile vacancies is present (typically c v = 0.04.) Unlike previous work, where interdiffusion was modelled in an unrealistic way by direct interchange of A and B atoms for c v = 0, were use the vacancy mechanism of diffusion: A-atoms may jump to vacant sites with a rate Γ A and B-atoms may jump to vacant sites with a rate Γ B , no direct A–B interchange being permitted. It is shown that the overall time-scale on which phase separation proceeds ty…