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At least 1,693 records · Page 94

Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data

Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size d{sub NC}. I deduce geometrical number series as analytical tools to obtain the number of NC atoms N{sub NC}(d{sub NC}[i]), bonds between NC atoms N{sub bnd}(d{sub NC}[i]) and interface bonds N{sub IF}(d{sub NC}[i]) for seven high symmetry zinc-blende (zb) NCs with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A rapid method to extract Seebeck coefficient under a large temperature difference

The Seebeck coefficient is one of the three important properties in thermoelectric materials. Since thermoelectric materials usually work under large temperature difference in real applications, we propose a quasi-steady state method to accurately measure the Seebeck coefficient under large temperature gradient. Compared to other methods, this method is not only highly accurate but also less time consuming. It can measure the Seebeck coefficient in both the temperature heating up and cooling down processes. In this work, a Zintl material (Mg 3.15 Nb 0.05 Sb 1.5 Bi 0.49 Te 0.01 ) was tested to extract the Seebeck coefficient from room temperature to 573 K. Compared with a commercialized Seebeck coefficient measurement device (ZEM-3), there is ±5% difference between those from ZEM-3 and this method.

36 MATERIALS SCIENCE↗

Thermal collapse of a skyrmion

Thermal collapse of an isolated skyrmion on a two-dimensional spin lattice has been investigated. The method is based upon solution of the system of stochastic Landau-Lifshitz equations for up to 10 4 spins. The recently developed pulse-noise algorithm has been used for the stochastic component of the equations. The collapse rate follows the Arrhenius law. Analytical formulas derived within a continuous spin-field model support numerically-obtained values of the energy barrier. The pre-exponential factor is independent of the phenomenological damping constant that implies that the skyrmion is overcoming the energy barrier due to the energy exchange with the rest of the spin system. Our findings agree with experiments, as well as with recent numerical results obtained by other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Curved-line search algorithm for ab initio atomic structure relaxation

Ab initio atomic relaxations often take large numbers of steps and long times to converge, especially when the initial atomic configurations are far from the local minimum or there are curved and narrow valleys in the multidimensional potentials. An atomic relaxation method based on on-the-flight force learning and a corresponding curved-line search algorithm is presented to accelerate this process. In this work, results demonstrate the superior performance of this method for metal and magnetic clusters when compared with the conventional conjugate-gradient method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Application of the variational autoencoder to detect the critical points of the anisotropic Ising model

We generalize the previous study on the application of variational autoencoders to the two-dimensional Ising model to a system with anisotropy. Due to the self-duality property of the system, the critical points can be located exactly for the entire range of anisotropic coupling. This presents an excellent test bed for the validity of using a variational autoencoder to characterize an anisotropic classical model. Furthermore, we reproduce the phase diagram for a wide range of anisotropic couplings and temperatures via a variational autoencoder without the explicit construction of an order parameter. Considering that the partition function of ($d$ + 1)-dimensional anisotropic models can be mapped to that of the $d$-dimensional quantum spin models, the present study provides numerical evidence that a variational autoencoder can be applied to analyze quantum systems via the quantum Monte Carlo method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron microscopy methods in studies of cultural heritage sites

The history of the development and application of scanning electron microscopy (SEM), transmission electron microscopy (TEM), and energy-dispersive X-ray microanalysis (EDXMA) in studies of cultural heritage sites is considered. In fact, investigations based on these methods began when electron microscopes became a commercial product. Currently, these methods, being developed and improved, help solve many historical enigmas. To date, electron microscopy combined with microanalysis makes it possible to investigate any object, from parchment and wooden articles to pigments, tools, and objects of art. Studies by these methods have revealed that some articles were made by ancient masters using ancient “nanotechnologies”; hence, their comprehensive analysis calls for the latest achievements in the corresponding instrumental methods and sample preparation techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exciton Recombination and Spin Dynamics in Indirect-Gap Quantum Wells and Quantum Dots

The behavior of excitons in heterostructures with indirect-gap GaAs/AlAs quantum wells and (In, Al)As/AlAs quantum dots is discussed. The possibilities of controlled change of the exciton radiative recombination time in the range from dozens of nanoseconds to dozens of microseconds, experimental study of the spin dynamics of long-lived localized excitons, and use of the optical resonant methods for exciting the indirect-band exciton states are demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Small-Angle Neutron Scattering Wave Interference on Ferromagnetic Alloys

The detection conditions and features of direct and scattered neutron wave interference are studied on magnetized Co{sub 67}Fe{sub 31}V{sub 2} alloy slabs. The angular intensity distributions of neutrons passed through a sample are measured for the opposite polarization directions of the initial neutron beam. The sought-for effect that is induced by the magnetic scattering on crystal structure irregularities in specimens manifest itself by different areas of peaks “without neutron spin flip.” The ratio of these areas depends on the thermal treatment mode, sample thickness and strength of the magnetic field applied to the sample. The peaks “with neutron spin flip” are due to the mechanism of neutron wave passage through magnetononcollinear boundaries. The methods for experimental data acquisition and processing are reported as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A snapshot review—Fluctuations in quantum materials: from skyrmions to superconductivity

Abstract By measuring a linear response function directly, such as the dynamic susceptibility, one can understand fundamental material properties. However, a fresh perspective can be offered by studying fluctuations. This can be related back to the dynamic susceptibility through the fluctuation–dissipation theorem, which relates the fluctuations in a system to its response, an alternate route to access the physics of a material. Here, we describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using this theorem. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity. Graphical abstract We describe a new X-ray tool for material characterization that will offer an opportunity to uncover new physics in quantum materials using coherent, short-pulsed X-rays. We provide details of the method and discuss the requisite analysis techniques in order to capitalize on the potential to explore an uncharted region of phase space. This is followed by recent results on a topological chiral magnet, together with a discussion of current work in progress. We provide a perspective on future measurements planned for work in unconventional superconductivity.

36 MATERIALS SCIENCE↗

Development of SRF monolayer/multilayer thin film materials to increase the performance of SRF accelerating structures beyond bulk Nb

The minimization of cost and energy consumption of future particle accelerators, both large and small, depends upon the development of new materials for the active surfaces of superconducting RF (SRF) accelerating structures. SRF properties are inherently a surface phenomenon as the RF only penetrates the London penetration depth ?, typically between 20 and 400 nm depending on the material. The greatest potential for dramatic new performance capabilities lies with methods and materials which deliberately produce the sub-micron-thick critical surface layer in a controlled way. Thus, two opportunities arise for the use of SRF thin ?lms as single layer superconductor or multilayer Superconductor-Insulator-Superconductor structures: SRF properties are inherently a surface phenomenon, and when other technological processes are optimized, the fundamental limit to the maximum supportable RF ?eld amplitude is understood to be the ?eld at which the magnetic ?ux ?rst penetrates into the surface, Hc1. Niobium, the material most exploited for SRF accelerator applications, has Hc1 ? 170 mT, which yields a maximum acceler?ating gradient of less than 50 MV/m. Thus, new materials must be investigated to push this limit to the desired range. Although many compounds have shown higher critical superconducting transition temperature (Tc), their critical ?eld (Hc1) is lower than niobium. To circumvent this issue, a Super?conductor/Insulator/Superconductor (S-I-S) multilayer ?lms approach has been proposed to achieve performance in excess of that of bulk Nb. In this system, the critical ?eld is enhanced and the ?uxon penetration delayed by using, on top of the Nb surface, a superposition of superconductor layers, each less than a penetration depth in thickness, separated by a dielectric layer a few nanometers thick. For bulk type-II superconducting materials, vortex entry occurs at surface magnetic ?eld Hc1. The key aspect of Gurevich's analysis is the recognition that vortex entry is inhibited if the surface layer thick?ness (d) of the superconductor is less than the penetration depth, ?. The overlayer provides magnetic screening of the underlying Nb with the attenuation factor exp(d/ ?0). The Nb surface can remain in the Meissner state at ?elds much higher than in bulk due to the increase of the parallel Hc1 in a thin ?lm. This could potentially lead to further improvement in RF cavity performance using the bene?t of the higher-Tc superconductors without being limited by their lower Hc1. Niobium on copper (Nb/Cu) technology for superconducting cavities has proven over the years to be a viable alternative to bulk niobium. However the deposition techniques used for cavities, mainly magnetron sputtering, have not yielded, so far, SRF surfaces suitable for high ?eld performance. High quality ?lms can be grown using methods of energetic condensation, such as Electron Cy?clotron Resonance (ECR) Nb ion source in UHV and High Power Impulse Magnetron Sputtering (HiP?IMS) with energetic ions only and neutral atoms signi?cantly blocked. The main advantages of these techniques are the production of higher ?ux of ions with controllable incident angle and kinetic energy and the absence of macroparticle production. The project in general, is focusing onto understanding the physics underlying the RF superconduc?tivity in layered structures and developing SRF material ?lms suitable as substrate and S-I-S multilayer structures. In ?rst hand, the primary focus is to understand the physics governing the relationship be?tween growth conditions, ?lm microstructure and RF performance for SRF materials produced by energetic condensation. The deposition by energetic condensation in UHV via ECR and HiPIMS are studied for Nb and B1 superconducting compounds on substrates with various lattice match and sur?face conditions (in-situ etching, high energy assisted atomic annealing, deposition temperature). The general energy-temperature zone model developed by André Anders is explored to de?ne the optimized coating conditions for ?lms suitable for single layer and multilayer SRF structures. The contribution of both the ion incident energy and the substrate lattice energy on the nucleation of the SRF materials considered, and some insulating materials (AlN and MgO) and the in?uence of the coating conditions on the resulting materials, superconducting and/or RF properties will be investigated. Attention is be given to minimize the residual stress (intrinsic and thermal) with the choice of lattice match between the ?lm and substrate materials, the coating temperature, and to evaluate the coating methods used in terms of conformality for 3D structures. In second hand, as a proof of concept, the coating condi?tions developed will be used to prepare multi-layer superconductor/insulator/superconductor (S-I-S) ?lms having high quality factor and high gradient breakthrough potential. A thick Nb ?lm (> 1µm) could be used as a substrate. Particular attention is given to the interface between superconducting and insulator ?lms. For this work, various material analyses techniques have been used to character?ize each type of thin ?lm material: electron backscatter di?raction (EBSD), X-ray di?raction (XRD), high-resolution scanning electron microscopy (SEM), transmission electron microscopy (TEM), stylus and AFM pro?lometry, secondary ion mass spectroscopy (SIMS), scanning auger microscopy (SAM). Superconducting and RF measurements are also performed (RRR, Tc, and low-temperature SRF sur- face impedance, SQUID-magnetometry). The insight gained from this project on the physics involved in RF superconductivity of layered structures open the way to enable major reductions in both capital and operating costs associated with future particle accelerators across the spectrum from low foot?print compact machines to energy frontier facilities. Realization of quality thin ?lm SRF cavities may dramatically change the cost structure of acceleration systems and signi?cantly improve performance consistency and reliability.

VALENTE-FELICIANO, Anne-Marie↗

Abinitio powder x-ray diffraction and PIXEL energy calculations on thiophene derived 1,4 dihydropyridine

We focus on the application of powder diffraction data to get abinitio crystal structure determination of thiophene derived 1,4 DHP prepared by cyclocondensation method using solid catalyst. Crystal structure of the compound has been solved by direct-space approach on Monte Carlo search in parallel tempering mode using FOX program. Initial atomic coordinates were derived using Gaussian 09W quantum chemistry software in semi-empirical approach and Rietveld refinement was carried out using GSAS program. The crystal structure of the compound is stabilized by one N-H…O and three C-H…O hydrogen bonds. PIXEL lattice energy calculation was carried out to understand the physical nature of intermolecular interactions in the crystal packing, on which the total lattice energy is contributed into Columbic, polarization, dispersion, and repulsion energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mechanisms of material removal and mass transport in focused ion beam nanopore formation

Despite the widespread use of focused ion beam (FIB) processing as a material removal method for applications ranging from electron microscope sample preparation to nanopore processing for DNA sequencing, the basic material removal mechanisms of FIB processing are not well understood. We present the first complete atomistic simulation of high-flux FIB using large-scale parallel molecular dynamics (MD) simulations of nanopore fabrication in freestanding thin films. We focus on the root mechanisms of material removal and rearrangement and describe the role of explosive boiling in forming nanopores. FIB nanopore fabrication is typically understood to occur via sputter erosion. This can be shown to be the case in low flux systems, where individual ion impacts are sufficiently separated in time that they may be considered as independent events. But our detailed MD simulations show that in high flux FIB processing, above a threshold level at which thermal effects become significant, the primary mechanism of material removal changes to a significantly accelerated, thermally dominated process. Under these conditions, the target is heated by the ion beam faster than heat is conducted away by the material, leading quickly to melting, and then continued heating to nearly the material critical temperature. This leads to explosive boiling of the target material with spontaneous bubble formation and coalescence. Mass is rapidly rearranged at the atomistic scale, and material removal occurs orders of magnitude faster than would occur by simple sputtering. While the phenomenology is demonstrated computationally in silicon, it can be expected to occur at lower beam fluxes in other cases where thermal conduction is suppressed due to material properties, geometry, or ambient thermal conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Monte Carlo simulation of a cesium atom beam in a magnetic field

We present Monte Carlo simulations of the deflection of a beam of {sup 133}Cs atoms in a two wire magnetic field. Our results reveal the relationship between transmission rate of the atoms and incident parameters. Incident angle and position of the beam with maximum transmission are obtained from the simulations. The effect of the deflection field on the spatial distribution (beam profile) of {sup 133}Cs is derived. The method will help with the design of magnetic deflection experiments and to extract the magnetic properties from such experiments.

43 PARTICLE ACCELERATORS↗

Pressure effects on the electronic structure and superconductivity of ( TaNb ) 0.67 ( HfZrTi ) 0.33 high entropy alloy

Effects of pressure on the electronic structure, electron-phonon interaction and superconductivity of the high entropy alloy (TaNb) 0.67 (HfZrTi) 0.33 , is studied in the range from 0 to 100 GPa. Electronic structure is calculated using the Korringa-Kohn-Rostoker method and the coherent potential approximation. Effects of pressure on the lattice dynamics were simulated using the Debye- Gru ¨neisen model, and the Gruneisen parameter at ambient conditions, Debye temperature and Sommerfeld electronic heat capacity coefficient were additionally experimentally determined. The electron-phonon coupling parameter λ is calculated using the McMillan-Hopfield parameters, computed in the rigid muffin tin approximation. We find, that the system undergoes the Lifshitz transition, as one of the bands cross the Fermi level at elevated pressures. The electron-phonon coupling parameter ? decreases above 10 GPa, however, calculated superconducting Tc increases up to 40 - 50 GPa and later is stabilized at the larger value than for the ambient conditions, in agreement with the experimental findings. Our results show, that the evolution of Tc with pressure in (TaNb) 0.67 (HfZrTi) 0.33 can be very well explained by the classical electron-phonon mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Prediction method of basic domain structure in Fe3%Si(110) single crystal with grooved surface

This paper proposes the method to accurately predict the 180° basic domain width (D{sub w}) in demagnetized states of the grooved Fe3%Si(110) single crystal with the tilt angle of [001] out of the sheet surface (β). The evaluation of D{sub w} enables the estimation of the anomalous eddy current losses. In this paper, D{sub w} is optimized to minimize the magnetic Gibbs free energy represented by vector potentials using the finite element method and the conjugate gradient method. The μ*-method is adopted to approximate the magnetization relaxation. The stray field energy generated by the magnetic charges occurring on both grooves cross section and sheet surfaces is considered in our proposed method. The validity of the proposed method was confirmed by comparison with the observed D{sub w}. As a result, we could reveal the β dependence of D{sub w} against the groove depth. Moreover, the theoretical threshold of the domain refinement due to the grooves has been suggested.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Model for transport and reaction of defects and carriers within displacement cascades in gallium arsenide

A model is presented for recombination of charge carriers at evolving displacement damage in gallium arsenide, which includes clustering of the defects in atomic displacement cascades produced by neutron or ion irradiation. The carrier recombination model is based on an atomistic description of capture and emission of carriers by the defects with time evolution resulting from the migration and reaction of the defects. The physics and equations on which the model is based are presented, along with the details of the numerical methods used for their solution. The model uses a continuum description of diffusion, field-drift and reaction of carriers, and defects within a representative spherically symmetric cluster of defects. The initial radial defect profiles within the cluster were determined through pair-correlation-function analysis of the spatial distribution of defects obtained from the binary-collision code MARLOWE, using recoil energies for fission neutrons. Properties of the defects are discussed and values for their parameters are given, many of which were obtained from density functional theory. The model provides a basis for predicting the transient response of III-V heterojunction bipolar transistors to displacement damage from energetic particle irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Grain-Boundary Shear-Migration Coupling in Al Bicrystals. Atomistic Modeling

The energy of grain boundary shears is calculated for symmetric grain boundaries (GBs) using ab initio methods and molecular-dynamic modeling in order to elucidate mechanisms that control GB shear-migration coupling in typical symmetric GBs, such as Σ3 (111), Σ5 (012), Σ5 (013) and Σ11 (113) tilt GBs, in Al bicrystal. The energy of generalized grain-boundary stacking faults (GB–SF) is determined, and the preferred directions and the energy barrier are established for grain-boundary slippage. It is shown that the relative slippage of neighboring grains at certain directions of particle shears is accompanied by conservative migration of GB in the direction perpendicular to its plain. The modeling data are comparative to known grain-boundary shear-migration coupling mechanisms in Al.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Enhancing Entanglement: Non-Markovian and Floquet Reservoir Engineering in Many-Qubit Superconducting Quantum Circuits

This is an experimental and theoretical project to leverage dissipation engineering under non-Markovian settings in order to aid in the preparation and stabilization of large, non-trivial, entangled quantum states. This project is a collaborative effort between the Painter group at Caltech and the Clerk group at the University of Chicago. By utilization of superconducting qubits coupled to the metamaterial waveguide described in the proposal, we tackle this goal via two parallel thrusts: (i) non-Markovian dynamics of a superconducting qubit strongly coupled to a slow-light waveguide reservoir and generation of 2D cluster states and (ii) many-qubit waveguide circuit QED for studying quantum many-body physics. In addition to device development and testing, we are also developing theoretical methods for understanding physics in the deep non-Markovian regime and driven-dissipative protocols for preparing and stabilizing the quantum many-body states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗