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DOE OSTI2014

Poly-Gaussian model of randomly rough surface in rarefied gas flow

Surface roughness is simulated by the model of non-Gaussian random process. Our results for the scattering of rarefied gas atoms from a rough surface using modified approach to the DSMC calculation of rarefied gas flow near a rough surface are developed and generalized applying the poly-Gaussian model representing probability density as the mixture of Gaussian densities. The transformation of the scattering function due to the roughness is characterized by the roughness operator. Simulating rough surface of the walls by the poly-Gaussian random field expressed as integrated Wiener process, we derive a representation of the roughness operator that can be applied in numerical DSMC methods as well as in analytical investigations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Optimization of the determinant of the Vandermonde matrix and related matrices

Various techniques for interpolation of data, moment matching in stochastic applications and various methods in numerical analysis can be described using Vandermonde matrices. For this reason the properties of the determinant of the Vandermonde matrix and related matrices are interesting. Here the extreme points of the Vandermonde determinant, and related determinants, on some simple surfaces such as the unit sphere are analyzed, both numerically and analytically. Some results are also visualized in various dimensions. The extreme points of the Vandermonde determinant are also related to the roots of certain orthogonal polynomials such as the Hermite polynomials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Electric radiation mapping of silver/zinc oxide nanoantennas by using electron holography

In this work, we report the fabrication of self-assembled zinc oxide nanorods grown on pentagonal faces of silver nanowires by using microwaves irradiation. The nanostructures resemble a hierarchal nanoantenna and were used to study the far and near field electrical metal-semiconductor behavior from the electrical radiation pattern resulting from the phase map reconstruction obtained using off-axis electron holography. As a comparison, we use electric numerical approximations methods for a finite number of ZnO nanorods on the Ag nanowires and show that the electric radiation intensities maps match closely the experimental results obtained with electron holography. The time evolution of the radiation pattern as generated from the nanostructure was recorded under in-situ radio frequency signal stimulation, in which the generated electrical source amplitude and frequency were varied from 0 to 5 V and from 1 to 10 MHz, respectively. The phase maps obtained from electron holography show the change in the distribution of the electric radiation pattern for individual nanoantennas. The mapping of this electrical behavior is of the utmost importance to gain a complete understanding for the metal-semiconductor (Ag/ZnO) heterojunction that will help to show the mechanism through which these receiving/transmitting structures behave at nanoscale level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Bifurcation characteristics and safe basin of MSMA microgripper subjected to stochastic excitation

A kind of magnetic shape memory alloy (MSMA) microgripper is proposed in this paper, and its nonlinear dynamic characteristics are studied when the stochastic perturbation is considered. Nonlinear differential items are introduced to explain the hysteretic phenomena of MSMA, and the constructive relationships among strain, stress, and magnetic field intensity are obtained by the partial least-square regression method. The nonlinear dynamic model of a MSMA microgripper subjected to in-plane stochastic excitation is developed. The stationary probability density function of the system’s response is obtained, the transition sets of the system are determined, and the conditions of stochastic bifurcation are obtained. The homoclinic and heteroclinic orbits of the system are given, and the boundary of the system’s safe basin is obtained by stochastic Melnikov integral method. The numerical and experimental results show that the system’s motion depends on its parameters, and stochastic Hopf bifurcation appears in the variation of the parameters; the area of the safe basin decreases with the increase of the stochastic excitation, and the boundary of the safe basin becomes fractal. The results of this paper are helpful for the application of MSMA microgripper in engineering fields.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Self similar solution of superradiant amplification of ultrashort laser pulses in plasma

Based on the self-similar method, superradiant amplification of ultrashort laser pulses by the counterpropagating pump in a plasma is investigated. Here, we present a governing system of partial differential equations for the signal pulse and the motion of the electrons. These equations are transformed to ordinary differential equations by the self-similar method and numerically solved. It is found that the increase of the signal intensity is proportional to the square of the propagation distance and the signal frequency has a red shift. Also, depending on the pulse width, the signal breaks up into a train of short pulses or its duration decreases with the inverse square root of the distance. Moreover, we identified two distinct categories of the electrons by the phase space analysis. In the beginning, one of them is trapped in the ponderomotive potential well and oscillates while the other is untrapped. Over time, electrons of the second kind also join to the trapped electrons. In the potential well, the electrons are bunched to form an electron density grating which reflects the pump pulse into the signal pulse. It is shown that the backscattered intensity is enhanced with the increase of the electron bunching parameter which leads to the enhanced efficiency of superradiant amplification.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Continuity of the maximum-entropy inference: Convex geometry and numerical ranges approach

We study the continuity of an abstract generalization of the maximum-entropy inference—a maximizer. It is defined as a right-inverse of a linear map restricted to a convex body which uniquely maximizes on each fiber of the linear map a continuous function on the convex body. Using convex geometry we prove, amongst others, the existence of discontinuities of the maximizer at limits of extremal points not being extremal points themselves and apply the result to quantum correlations. Further, we use numerical range methods in the case of quantum inference which refers to two observables. One result is a complete characterization of points of discontinuity for 3 × 3 matrices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

A high-stability non-contact dilatometer for low-amplitude temperature-modulated measurements

Temperature modulated thermophysical measurements can deliver valuable insights into the phase transformation behavior of many different materials. While especially for non-metallic systems at low temperatures numerous powerful methods exist, no high-temperature device suitable for modulated measurements of bulk metallic alloy samples is available for routine use. In this work a dilatometer for temperature modulated isothermal and non-isothermal measurements in the temperature range from room temperature to 1300 K is presented. The length measuring system is based on a two-beam Michelson laser interferometer with an incremental resolution of 20 pm. The non-contact measurement principle allows for resolving sinusoidal length change signals with amplitudes in the sub-500 nm range and physically decouples the length measuring system from the temperature modulation and heating control. To demonstrate the low-amplitude capabilities, results for the thermal expansion of nickel for two different modulation frequencies are presented. These results prove that the novel method can be used to routinely resolve length-change signals of metallic samples with temperature amplitudes well below 1 K. This high resolution in combination with the non-contact measurement principle significantly extends the application range of modulated dilatometry towards high-stability phase transformation measurements on complex alloys.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Beneficial effect of post-deposition treatment in high-efficiency Cu(In,Ga)Se{sub 2} solar cells through reduced potential fluctuations

World-record power conversion efficiencies for Cu(In,Ga)Se{sub 2} (CIGS) solar cells have been achieved via a post-deposition treatment with alkaline metals, which increases the open-circuit voltage and fill factor. We explore the role of the potassium fluoride (KF) post-deposition treatment in CIGS by employing energy- and time-resolved photoluminescence spectroscopy and electrical characterization combined with numerical modeling. The bulk carrier lifetime is found to increase with post-deposition treatment from 255 ns to 388 ns, which is the longest charge carrier lifetime reported for CIGS, and within ∼40% of the radiative limit. We find evidence that the post-deposition treatment causes a decrease in the electronic potential fluctuations. These potential fluctuations have previously been shown to reduce the open-circuit voltage and the device efficiency in CIGS. Additionally, numerical simulations based on the measured carrier lifetimes and mobilities show a diffusion length of ∼10 μm, which is ∼4 times larger than the film thickness. Thus, carrier collection in the bulk is not a limiting factor for device efficiency. By considering differences in doping, bandgap, and potential fluctuations, we present a possible explanation for the voltage difference between KF-treated and untreated samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Theory and observation of the onset of nonlinear structures due to eigenmode destabilization by fast ions in tokamaks

Alfvén waves can induce the ejection of fast ions in different forms in tokamaks. In order to develop predictive capabilities to anticipate the nature of fast ion transport, a methodology is proposed to differentiate the likelihood of energetic-particle-driven instabilities to produce frequency chirping or fixed-frequency oscillations. Furthermore, the proposed method employs numerically calculated eigenstructures and multiple resonance surfaces of a given mode in the presence of energetic ion drag and stochasticity (due to collisions and micro-turbulence). Toroidicity-induced, reversed-shear and beta-induced Alfvén-acoustic eigenmodes are used as examples. Waves measured in experiments are characterized, and compatibility is found between the proposed criterion predictions and the experimental observation or lack of observation of chirping behavior of Alfvénic modes in different tokamaks. It is found that the stochastic diffusion due to micro-turbulence can be the dominant energetic particle detuning mechanism near the resonances in many plasma experiments, and its strength is the key as to whether chirping solutions are likely to arise. We proposed a criterion that constitutes a useful predictive tool in assessing whether the nature of the transport for fast ion losses in fusion devices will be dominated by convective or diffusive processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Design of semiconductor surface pits for fabrication of regular arrays of quantum dots and nanorings

We report a systematic computational study on the formation of complex nanostructures consisting of quantum dots and nanorings on surfaces of coherently strained thin films grown epitaxially on pit-patterned substrates. The analysis is based on self-consistent dynamical simulations according to a film surface evolution model that has been validated experimentally by comparison of its predictions with experimental observations on Ge films grown on Si pit-patterned substrates and is supported by linear stability theory that explains the film surface nanopattern formation as the outcome of a Stranski-Krastanow instability. Emphasis is placed on the design of conical pit patterns and the effects on the resulting film surface nanopattern of varying geometrical design parameters including film thickness, pit-pattern period, pit depth, pit opening diameter, and pit wall inclination. We demonstrate that varying the pit opening diameter and the pit wall slope leads to formation of complex nanostructures inside the pits of a regular pit pattern on the film surface, which include quantum dots, as well as single nanorings and multiple concentric nanorings that may or may not surround a central quantum dot inside each pit. Our simulation predictions demonstrate that the ordered nanostructure patterns forming on the film surface can be controlled precisely by tuning the geometrical parameters of the pits on the pit-patterned substrate. Our findings have important implications for designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory

We present a comprehensive study of two single-reference approaches to singlet biradicaloids. These two approaches are based on the recently developed regularized orbital-optimized Møller-Plesset method (κ-OOMP2). The first approach is to combine Yamaguchi's approximate projection (AP) scheme and κ-OOMP2 with unrestricted (U) orbitals (κ-UOOMP2). By capturing only essential symmetry breaking, κ-UOOMP2 can serve as a suitable basis for AP. The second approach is κ-OOMP2 with complex, restricted (cR) orbitals (κ-cROOMP2). Although its applicability is more limited due to the comparative rarity of cR solutions, κ-cROOMP2 offers a simple framework for describing singlet biradicaloids with complex polarization while removing artificial spatial symmetry breaking. We compare the scope of these two methods with numerical studies. We show that AP+κ-UOOMP2 and κ-cROOMP2 can perform similarly well in the TS12 set, a dataset that includes 12 data points for triplet-singlet gaps of several atoms and diatomic molecules with a triplet ground state. This was also found to be true for the barrier height of a reaction involving attack on a cysteine ion by a singlet oxygen molecule. However, we also demonstrate that in highly symmetric systems like C 30 (D 5h ), κ-cROOMP2 is more suitable as it conserves spatial symmetry. Finally, we present an organic biradicaloid that does not have a κ-cROOMP2 solution in which case only AP+κ-UOOMP2 is applicable. Here, we recommend κ-cROOMP2 whenever complex polarization is essential and AP+κ-UOOMP2 for biradicaloids without essential complex polarization but with essential spin-polarization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Thermocouple-tip-exposing temperature assessment technique for evaluating photothermal conversion efficiency of plasmonic nanoparticles at low laser power density

A new thermocouple (TC) tip-exposing temperature assessment technique that combines experimental temperature measurements with a numerical model of the photothermal conversion efficiency η is presented. The proposed technique is designed to evaluate η for a gold-coated superparamagnetic iron oxide nanoparticle (SPIO-Au NP) solution (26 nm, 12–70 ppm) at low continuous wave laser power (103 mW, 532 nm) irradiation in a convenient manner under ambient conditions. The TC tip temperature is measured during the first 30 s of the laser exposure, and the results are combined with a finite element model to simulate the temperature rise of the NP solution for a given concentration. The value of η is adjusted in the model until the model agrees with the measured transient TC temperature rise. Values of η = 1.00 were observed for all concentrations. Theoretical predictions of η derived by Mie theory confirmed the near unity conversion efficiency of the as-synthesized SPIO-Au NPs. Advantages of the current technique include co-locating the TC tip in the geometric center of the laser-heated region, rather than outside of this region. In addition, the technique can be done under ambient room conditions using unmodified commercially available hardware.

Numerical methods↗

DOE OSTI2019

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. In this work, we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Linear thermomagnetic energy harvester for low-grade thermal energy harvesting

Low-grade thermal energy, either from waste heat or from natural resources, constitutes an enormous energy reserve that remains to be fully harvested. Harvesting low-grade heat is challenging because of the low Carnot efficiency. Among various thermal energy harvesting mechanisms available for capturing low-grade heat (temperature less than 100 degrees C), the thermomagnetic effect has been found to be quite promising. In this study, we demonstrate a scalable thermomagnetic energy harvester architecture that exhibits 140% higher power density compared to the previously published spring-mass designs. The alternating force required to oscillate the thermomagnetic mass is generated through the interaction between two magnetic forces in opposite directions. We employed numerical modeling to illustrate the behavior of a thermomagnetic device under different operating conditions and to obtain the optimal hot-side and cold-side temperatures for continuous mode operations. A miniaturized thermomagnetic harvester was fabricated and experiments were conducted to systematically evaluate the performance. The prototype was found to exhibit an oscillation frequency of 0.33 Hz, a work output of 0.6 J/kg/cycle, and a power density of 0.2 W/kg of gadolinium under the temperature difference of 60 K.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Axisymmetric simulations of vertical displacement events in tokamaks: A benchmark of M3D-C 1 , NIMROD, and JOREK

A benchmark exercise for the modeling of vertical displacement events (VDEs) is presented and applied to the 3D nonlinear magnetohydrodynamic codes M3D-C 1 , JOREK, and NIMROD. The simulations are based on a vertically unstable NSTX equilibrium enclosed by an axisymmetric resistive wall with a rectangular cross section. A linear dependence of the linear VDE growth rates on the resistivity of the wall is recovered for sufficiently large wall conductivity and small temperatures in the open field line region. We report the benchmark results show good agreement between the VDE growth rates obtained from linear NIMROD and M3D-C 1 simulations and from the linear phase of axisymmetric nonlinear JOREK, NIMROD, and M3D-C 1 simulations. Axisymmetric nonlinear simulations of a full VDE performed with the three codes are compared, and an excellent agreement is found regarding the plasma location and plasma currents, as well as eddy and halo currents in the wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Experimental observation and numerical investigation of filamentary structures in magnetized plasmas

Filamentary structures in low-pressure, low-temperature plasmas are produced when strong magnetic fields are applied parallel to the electric field defined by parallel electrodes. Filamentary structures are regions within the plasma that have distinct properties such as optical brightness and extend along the magnetic field lines. In our experiments, an argon, radio frequency discharge is exposed to a strong background magnetic field in the magnetized dusty plasma experiment at Auburn University. Different forms of filamentary structures emerge in the plasma such as columns, target, or spiral-like structures. To investigate the origin and the characteristics of these patterns, we have developed a three-dimensional fluid model that can reproduce the experimental observations which enables us to investigate the underlying mechanisms of the filamentation process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Nonlinear global gyrokinetic delta- f turbulence simulations in a quasi-axisymmetric stellarator

We use the global gyrokinetic stellarator code XGC-S to look at turbulence physics in geometry of the proposed quasi-axisymmetric stellarator, QUASAR. In this article, the XGC-S code is first verified for nonlinear simulations of ion temperature gradient-driven turbulence by a successful benchmark with the established nonlinear tokamak code XGC1 in a CYCLONE-like tokamak case. We then apply the XGC-S code to QUASAR for nonlinear turbulence physics. We find that the highly poloidally localized linear mode gives way to a more evenly distributed nonlinear turbulent structure. Furthermore, the radial extent of the mode increases and occupies a large fraction of the volume, despite the initially localized temperature profile, as the profiles relax.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Two-temperature effects in Hall-MHD simulations of the HIT-SI experiment

A two-temperature Hall-magnetohydrodynamic (Hall-MHD) model, which evolves the electron and ion temperatures separately, is implemented in the PSI-Tet 3D MHD code and used to model plasma dynamics in the Helicity Injected Torus–Steady Inductive (HIT-SI) experiment. The two-temperature model is utilized for HIT-SI simulations in both the PSI-Tet and NIMROD codes at a number of different injector frequencies in the 14.5–68.5 kHz range. At all frequencies, the NIMROD two-temperature model results in increased toroidal current, lower chord-averaged density, higher average temperatures, outward radial shift of the current centroid, and axial symmetrization of the current centroid, relative to the single-temperature NIMROD simulations. The two-temperature PSI-Tet model illustrates similar trends, but at high frequency operation, it exhibits lower electron temperature, smaller toroidal current, and decreased axial symmetrization with respect to the single-temperature PSI-Tet model. With all models, average temperatures and toroidal currents increase with the injector frequency. Power balance and heat fluxes to the wall are calculated for the two-temperature PSI-Tet model and illustrate considerable viscous and compressive heating, particularly at high injector frequency. Parameter scans are also presented for artificial diffusivity, wall temperature, and density. Both artificial diffusivity and the density boundary condition significantly modify the plasma density profiles, leading to larger average temperatures, toroidal current, and relative density fluctuations at low densities. As a result, a low density simulation achieves sufficiently high current gain (G > 5) to generate significant volumes of closed flux lasting 1–2 injector periods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗