Simulations of Time-Resolved X-Ray Diffraction in Laue Geometry

A method of computer simulation of Time-Resolved X-ray Diffraction (TRXD) in asymmetric Laue (transmission) geometry with an arbitrary propagating strain perpendicular to the crystal surface is presented. We present two case studies for possible strain generation by short-pulse laser irradiation: (i) a thermoelastic-like analytic model; (ii) a numerical model including effects of electron-hole diffusion, Auger recombination, deformation potential and thermal diffusion. A comparison with recent experimental results is also presented.Comment: 9 pages, 11 figure

Pressure-induced structural transitions in MgH2{_2}

The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into $\gamma$-MgH${_2}$ at 0.39~GPa. The calculated structural data for $\alpha$- and $\gamma$-MgH${_2}$ are in very good agreement with experimental values. At equilibrium the energy difference between these modifications is very small, and as a result both phases coexist in a certain volume and pressure field. Above 3.84~GPa $\gamma$-MgH${_2}$ transforms into $\beta$-MgH${_2}$; consistent with experimental findings. Two further transformations have been identified at still higher pressure: i) $\beta$- to $\delta$-MgH${_2}$ at 6.73 GPa and (ii) $\delta$- to $\epsilon$-MgH${_2}$ at 10.26~GPa.Comment: 4 pages, 4 figure

Time dependence of Bragg forward scattering and self-seeding of hard x-ray free-electron lasers

Free-electron lasers (FELs) can now generate temporally short, high power x-ray pulses of unprecedented brightness, even though their longitudinal coherence is relatively poor. The longitudinal coherence can be potentially improved by employing narrow bandwidth x-ray crystal optics, in which case one must also understand how the crystal affects the field profile in time and space. We frame the dynamical theory of x-ray diffraction as a set of coupled waves in order to derive analytic expressions for the spatiotemporal response of Bragg scattering from temporally short incident pulses. We compute the profiles of both the reflected and forward scattered x-ray pulses, showing that the time delay of the wave $\tau$ is linked to its transverse spatial shift $\Delta x$ through the simple relationship $\Delta x = c\tau \cot\theta$, where $\theta$ is the grazing angle of incidence to the diffracting planes. Finally, we apply our findings to obtain an analytic description of Bragg forward scattering relevant to monochromatically seed hard x-ray FELs.Comment: 11 pages, 6 figure

New Pseudo-Phase Structure for α\alpha-Pu

In this paper we propose a new pseudo-phase crystal structure, based on an orthorhombic distortion of the diamond structure, for the ground-state $\alpha$-phase of plutonium. Electronic-structure calculations in the generalized-gradient approximation give approximately the same total energy for the two structures. Interestingly, our new pseudo-phase structure is the same as the Pu $\gamma$-phase structure except with very different b/a and c/a ratios. We show how the contraction relative to the $\gamma$ phase, principally in the $z$ direction, leads to an $\alpha$-like structure in the [0,1,1] plane. This is an important link between two complex structures of plutonium and opens new possibilities for exploring the very rich phase diagram of Pu through theoretical calculations

A simple formula for the L-gap width of a face-centered-cubic photonic crystal

The width $\triangle_L$ of the first Bragg's scattering peak in the (111) direction of a face-centered-cubic lattice of air spheres can be well approximated by a simple formula which only involves the volume averaged $\epsilon$ and $\epsilon^2$ over the lattice unit cell, $\epsilon$ being the (position dependent) dielectric constant of the medium, and the effective dielectric constant $\epsilon_{eff}$ in the long-wavelength limit approximated by Maxwell-Garnett's formula. Apparently, our formula describes the asymptotic behaviour of the absolute gap width $\triangle_L$ for high dielectric contrast $\delta$ exactly. The standard deviation $\sigma$ steadily decreases well below 1% as $\delta$ increases. For example $\sigma< 0.1$ for the sphere filling fraction $f=0.2$ and $\delta\geq 20$. On the interval $\delta\in(1,100)$, our formula still approximates the absolute gap width $\triangle_L$ (the relative gap width $\triangle_L^r$) with a reasonable precision, namely with a standard deviation 3% (4.2%) for low filling fractions up to 6.5% (8%) for the close-packed case. Differences between the case of air spheres in a dielectric and dielectric spheres in air are briefly discussed.Comment: 13 pages, 4 figs., RevTex, two references added. For more info see http://www.amolf.nl/external/wwwlab/atoms/theory/index.htm

Spatiotemporal Response of Crystals in X-ray Bragg Diffraction

The spatiotemporal response of crystals in x-ray Bragg diffraction resulting from excitation by an ultra-short, laterally confined x-ray pulse is studied theoretically. The theory presents an extension of the analysis in symmetric reflection geometry [1] to the generic case, which includes Bragg diffraction both in reflection (Bragg) and transmission (Laue) asymmetric scattering geometries. The spatiotemporal response is presented as a product of a crystal-intrinsic plane wave spatiotemporal response function and an envelope function defined by the crystal-independent transverse profile of the incident beam and the scattering geometry. The diffracted wavefields exhibit amplitude modulation perpendicular to the propagation direction due to both angular dispersion and the dispersion due to Bragg's law. The characteristic measure of the spatiotemporal response is expressed in terms of a few parameters: the extinction length, crystal thickness, Bragg angle, asymmetry angle, and the speed of light. Applications to self-seeding of hard x-ray free electron lasers are discussed, with particular emphasis on the relative advantages of using either the Bragg or Laue scattering geometries. Intensity front inclination in asymmetric diffraction can be used to make snapshots of ultra-fast processes with femtosecond resolution

Supersonic strain front driven by a dense electron-hole plasma

We study coherent strain in (001) Ge generated by an ultrafast laser-initiated high density electron-hole plasma. The resultant coherent pulse is probed by time-resolved x-ray diffraction through changes in the anomalous transmission. The acoustic pulse front is driven by ambipolar diffusion of the electron-hole plasma and propagates into the crystal at supersonic speeds. Simulations of the strain including electron-phonon coupling, modified by carrier diffusion and Auger recombination, are in good agreement with the observed dynamics.Comment: 4 pages, 6 figure

Topology of amorphous tetrahedral semiconductors on intermediate lengthscales

Using the recently-proposed ``activation-relaxation technique'' for optimizing complex structures, we develop a structural model appropriate to a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and possesses an almost perfect coordination of four. The model is found to be superior to structures obtained from much more computer-intensive tight-binding or quantum molecular-dynamics simulations. For the elemental system a-Si, where wrong bonds do not exist, the cost in elastic energy for removing odd-membered rings is such that the traditional continuous-random network is appropriate. Our study thus provides, for the first time, direct information on the nature of intermediate-range topology in amorphous tetrahedral semiconductors.Comment: 4 pages, Latex and 2 postscript figure

Field-Induced Quasiparticle Excitation in Ca(Al0.5_{0.5}Si0.5_{0.5})2_2: Evidence for unconventional Superconductivity

The temperature ($T$) and magnetic field ($H$) dependence of the magnetic penetration depth, $\lambda(T,H)$, in Ca(Al$_{0.5}$Si$_{0.5}$)$_2$ exhibits significant deviation from that expected for conventional BCS superconductors. In particular, it is inferred from a field dependence of $\lambda(H)$ ($\propto H$) at 2.0 K that the quasiparticle excitation is strongly enhanced by the Doppler shift. This suggests that the superconducting order parameter in Ca(Al$_{0.5}$Si$_{0.5}$)$_2$ is characterized by a small energy scale $\Delta_S/k_B\le 2$ K originating either from anisotropy or multi-gap structure.Comment: 4 pages, 4 figures, submitted to J. Phys. Soc. Jp

Confinement: Understanding the Relation Between the Wilson Loop and Dual Theories of Long Distance Yang Mills Theory

In this paper we express the velocity dependent, spin dependent heavy quark potential $V_{q\bar q}$ in QCD in terms of a Wilson Loop $W(\Gamma)$ determined by pure Yang Mills theory. We use an effective dual theory of long-distance Yang Mills theory to calculate $W(\Gamma)$ for large loops; i.e. for loops of size $R > R_{FT}$. ($R_{FT}$ is the flux tube radius, fixed by the value of the Higgs (monopole) mass of the dual theory, which is a concrete realization of the Mandelstam 't Hooft dual superconductor mechanism of confinement). We replace $W(\Gamma)$ by $W_{eff}(\Gamma)$, given by a functional integral over the dual variables, which for $R > R_{FT}$ can be evaluated by a semiclassical expansion, since the dual theory is weakly coupled at these distances. The classical approximation gives the leading contribution to $W_{eff}(\Gamma)$ and yields a velocity dependent heavy quark potential which for large $R$ becomes linear in $R$, and which for small $R$ approaches lowest order perturbative QCD. This latter fact means that these results should remain applicable down to distances where radiative corrections giving rise to a running coupling constant become important. The spin dependence of the potential reflects the vector coupling of the quarks at long range as well as at short range. The methods developed here should be applicable to any realization of the dual superconductor mechanism. They give an expression determining $W_{eff}(\Gamma)$ independent of the classical approximation, but semi classical corrections due to fluctuations of the flux tube are not worked out in this paper. Taking these into account should lead to an effective string theory free from the conformal anomaly.Comment: 39 pages, latex2e, 1 figure(fig.eps