110 research outputs found
Holographic Methods as Local Probes of the Atomic Order in Solids
In the last fifteen years several techniques based on the holographic
principle have been developed for the study of the 3D local order in solids.
These methods use various particles: electrons, hard x-ray photons, gamma
photons, or neutrons to image the atoms. Although the practical realisation of
the various imaging experiments is very different, there is a common thread;
the use of inside reference points for holographic imaging. In this paper we
outline the basics of atomic resolution holography using inside reference
points, especially concentrating to the hard x-ray case. Further, we outline
the experimental requirements and what has been practically realized in the
last decade. At last we give examples of applications and future perspectives.Comment: 14 pages, 6 figure
Measurement of synchrotron-radiation-excited Kossel patterns
Kossel line patterns contain information on the crystalline structure, such as the
magnitude and the phase of Bragg reflections. For technical reasons, most of
these patterns are obtained using electron beam excitation, which leads to
surface sensitivity that limits the spatial extent of the structural information. To
obtain the atomic structure in bulk volumes, X-rays should be used as the
excitation radiation. However, there are technical problems, such as the need
for high resolution, low noise, large dynamic range, photon counting, twodimensional
pixel detectors and the small spot size of the exciting beam, which
have prevented the widespread use of Kossel pattern analysis. Here, an
experimental setup is described, which can be used for the measurement of
Kossel patterns in a reasonable time and with high resolution to recover
structural information
Holographic analysis of diffraction structure factors
We combine the theory of inside-source/inside-detector x-ray fluorescence
holography and Kossel lines/x ray standing waves in kinematic approximation to
directly obtain the phases of the diffraction structure factors. The influence
of Kossel lines and standing waves on holography is also discussed. We obtain
partial phase determination from experimental data obtaining the sign of the
real part of the structure factor for several reciprocal lattice vectors of a
vanadium crystal.Comment: 4 pages, 3 figures, submitte
Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
Here, we review the basic concepts and applications of the
phase-field-crystal (PFC) method, which is one of the latest simulation
methodologies in materials science for problems, where atomic- and microscales
are tightly coupled. The PFC method operates on atomic length and diffusive
time scales, and thus constitutes a computationally efficient alternative to
molecular simulation methods. Its intense development in materials science
started fairly recently following the work by Elder et al. [Phys. Rev. Lett. 88
(2002), p. 245701]. Since these initial studies, dynamical density functional
theory and thermodynamic concepts have been linked to the PFC approach to serve
as further theoretical fundaments for the latter. In this review, we summarize
these methodological development steps as well as the most important
applications of the PFC method with a special focus on the interaction of
development steps taken in hard and soft matter physics, respectively. Doing
so, we hope to present today's state of the art in PFC modelling as well as the
potential, which might still arise from this method in physics and materials
science in the nearby future.Comment: 95 pages, 48 figure
An asymptotic form of the reciprocity theorem with applications in x-ray scattering
The emission of electromagnetic waves from a source within or near a
non-trivial medium (with or without boundaries, crystalline or amorphous, with
inhomogeneities, absorption and so on) is sometimes studied using the
reciprocity principle. This is a variation of the method of Green's functions.
If one is only interested in the asymptotic radiation fields the generality of
these methods may actually be a shortcoming: obtaining expressions valid for
the uninteresting near fields is not just a wasted effort but may be
prohibitively difficult. In this work we obtain a modified form the reciprocity
principle which gives the asymptotic radiation field directly. The method may
be used to obtain the radiation from a prescribed source, and also to study
scattering problems. To illustrate the power of the method we study a few
pedagogical examples and then, as a more challenging application we tackle two
related problems. We calculate the specular reflection of x rays by a rough
surface and by a smoothly graded surface taking polarization effects into
account. In conventional treatments of reflection x rays are treated as scalar
waves, polarization effects are neglected. This is a good approximation at
grazing incidence but becomes increasingly questionable for soft x rays and UV
at higher incidence angles.
PACs: 61.10.Dp, 61.10.Kw, 03.50.DeComment: 19 pages, 4 figure
Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation
Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the appropriate Euler-Lagrange equations. The examples shown include the comparison of various models of homogeneous crystal nucleation with atomistic simulations for the single component hard-sphere fluid. Extending previous work for pure systems (Gránásy L, Pusztai T, Saylor D and Warren J A 2007 Phys. Rev. Lett. 98 art no 035703), heterogeneous nucleation in unary and binary systems is described via introducing boundary conditions that realize the desired contact angle. A quaternion representation of crystallographic orientation of the individual particles (outlined in Pusztai T, Bortel G and Gránásy L 2005 Europhys. Lett. 71 131) has been applied for modeling a broad variety of polycrystalline structures including crystal sheaves, spherulites and those built of crystals with dendritic, cubic, rhombododecahedral, truncated octahedral growth morphologies. Finally, we present illustrative results for dendritic polycrystalline solidification obtained using an atomistic phase-field model
Phase-field crystal modelling of crystal nucleation, heteroepitaxy and patterning
We apply a simple dynamical density functional theory, the
phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous
crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation
in highly compressed Fe liquid. External periodic potentials are used to
approximate inert crystalline substrates in addressing heterogeneous
nucleation. In agreement with experiments in 2d colloids, the PFC model
predicts that in 2d supersaturated liquids, crystalline freezing starts with
homogeneous crystal nucleation without the occurrence of the hexatic phase. At
extreme supersaturations crystal nucleation happens after the appearance of an
amorphous precursor phase both in 2d and 3d. We demonstrate that contrary to
expectations based on the classical nucleation theory, corners are not
necessarily favourable places for crystal nucleation. Finally, we show that
adding external potential terms to the free energy, the PFC theory can be used
to model colloid patterning experiments.Comment: 21 pages, 16 figure
3D atomic structure from a single XFEL pulse
X-ray Free Electron Lasers (XFEL) are the most advanced pulsed x-ray sources.
Their extraordinary pulse parameters promise unique applications. Indeed,
several new methods have been developed at XFEL-s. However, no methods are
known, which would allow ab initio atomic level structure determination using
only a single XFEL pulse. Here, we present experimental results, demonstrating
the determination of the 3D atomic structure from data obtained during a single
25 fs XFEL pulse. Parallel measurement of hundreds of Bragg reflections was
done by collecting Kossel line patterns of GaAs and GaP. With these
measurements, we reached the ultimate temporal limit of the x-ray structure
solution possible today. These measurements open the way for studying
non-repeatable fast processes and structural transformations in crystals for
example measuring the atomic structure of matter at extremely non-ambient
conditions or transient structures formed in irreversible physical, chemical,
or biological processes. It would also facilitate time resolved pump-probe
structural studies making them significantly shorter than traditional serial
crystallography.Comment: 16 pages of manuscript followed by 15 pages of supplementary
informatio
Differential Photoelectron Holography: A New Approach for Three-Dimensional Atomic Imaging
We propose differential holography as a method to overcome the long-standing
forward-scattering problem in photoelectron holography and related techniques
for the three-dimensional imaging of atoms. Atomic images reconstructed from
experimental and theoretical Cu 3p holograms from Cu(001) demonstrate that this
method suppresses strong forward-scattering effects so as to yield more
accurate three-dimensional images of side- and back-scattering atoms.Comment: revtex, 4 pages, 2 figure
Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory
Crystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous
nucleation on foreign surfaces. Herein, we review recent advances made in modeling
heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles
within the framework of a simple dynamical density functional theory, known as the phase-field
crystal model. It will be shown that the contact angle and the nucleation barrier are nonmonotonous
functions of the lattice mismatch between the substrate and the crystalline phase.
In continuous cooling studies for substrates with lattice mismatch, we recover qualitatively the
Matthews–Blakeslee mechanism of stress release via the misfit dislocations. The simulations
performed for particle-induced freezing will be confronted with recent analytical results,
exploring thus the validity range of the latter. It will be demonstrated that time-dependent
studies are essential, as investigations based on equilibrium properties often cannot identify the
preferred nucleation pathways. Modeling of these phenomena is essential for designing materials
on the basis of controlled nucleation and/or nano-patterning
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