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At least 739 records · Page 41

Effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system

We investigate the effect of surface disorder on the chiral surface states of a three-dimensional quantum Hall system. Utilizing a transfer-matrix method, we find that the localization length of the surface state along the magnetic field decreases with the surface disorder strength in the weak disorder regime but increases anomalously in the strong disorder regime. In the strong disorder regime, the surface states mainly locate at the first inward layer to avoid the strong disorder in the outmost layer. The anomalous increase of the localization length can be explained by an effective model, which maps the strong disorder on the surface layer to the weak disorder on the first inward layer. Our work demonstrates that surface disorder can be an effective way to control the transport behavior of the surface states along the magnetic field. We also investigate the effect of surface disorder on the full distribution of conductances P(g) of the surface states in the quasi-one-dimensional (1D) regime for various surface disorder strengths. In particular, we find that P(g) is Gaussian in the quasi-1D metal regime and log-normal in the quasi-1D insulator regime. In the crossover regime, P(g) exhibits highly nontrivial forms, whose shapes coincide with the results obtained from the Dorokhov-Mello-Pereyra-Kumar equation of a weakly disordered quasi-1D wire in the absence of time-reversal symmetry. Our results suggest that P(g) is fully determined by the average conductance, independent of the details of the system, in agreement with the single-parameter scaling hypothesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys

The chemisorption energy is an integral aspect of surface chemistry, central to numerous fields such as catalysis, corrosion, and nanotechnology. Electronic-structure-based methods such as the Newns-Anderson model are therefore of great importance in guiding the engineering of material surfaces with optimal properties. However, existing methods are inadequate for interpreting complex, multi-metallic systems. Herein, we introduce a physics-based chemisorption model for alloyed transition metal surfaces employing primarily metal d-band properties that accounts for perturbations in both the substrate and adsorbate electronic states upon interaction. Importantly, we show that adsorbate-induced changes in the adsorption site interact with its chemical environment leading to a second-order response in chemisorption energy with the d-filling of the neighboring atoms. We demonstrate the robustness of the model on a wide range of transition metal alloys with O, N, CH, and Li adsorbates yielding a mean absolute error of 0.13 eV versus density functional theory reference chemisorption energies.

36 MATERIALS SCIENCE↗

Surface Disturbances at the Punggye-ri Nuclear Test Site: Another Indicator of Nuclear Testing?

A review of available very high-resolution commercial satellite imagery (bracketing the time of North Korea’s most recent underground nuclear test on 9 September 2016 at the Punggye-ri Underground Nuclear Test Site) has led to the detection and identification of several minor surface disturbances on the southern flank of Mt. Mantap. These surface disturbances occur in the form of small landslides, either alone or together with small zones of disturbed bare rock that appear to have been vertically lofted (“spalled”) as a result of the most recent underground explosion. Typically, spall can be uniquely attributed to underground nuclear testing and is not a result of natural processes. However, given the time gap of up to three months between images (pre- and post-event), which was coincident with a period of heavy typhoon flooding in the area1, it is not possible to determine whether the small landslides were exclusively explosion induced, the consequence of heavy rainfall erosion, or some combination of the two.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Lagrangian Investigation of the Precipitation Efficiency of Convective Clouds

The precipitation efficiency of cumulus congestus clouds is explored with a new Lagrangian particle framework for large-eddy simulations. The framework is created to track particles representative of individual water molecules. A Monte Carlo approach facilitates the transition of particles between the different water classes (e.g., vapor, rain, or graupel). With this framework, it is possible to reconstruct the pathways of water as it moves from vapor at a specific altitude to rain at the surface. By tracking water molecules through both physical and microphysical space, the precipitation efficiency can be studied in detail as a function of height. Large-eddy simulations of individual cumulus congestus clouds show that the clouds convert entrained vapor to surface precipitation with an efficiency of around 10%. About two-thirds of all vapor that enters the cloud does so by entrainment in the free troposphere, but free-tropospheric vapor accounts for only one-third to one-half of the surface rainfall, with the remaining surface rainfall originating as vapor entrained through the cloud base. The smaller efficiency with which that laterally entrained water is converted into surface precipitation results from the smaller efficiencies with which it condenses, forms precipitating hydrometeors, and reaches the surface.

54 ENVIRONMENTAL SCIENCES↗

High Quality, Low Cost Bulk Gallium Nitride Substrates Grown by the Electrochemical Solution Growth Method

The objective of this project was to develop the Electrochemical Solution Growth (ESG) method conceived / patented at Sandia National Laboratory into a commercially viable bulk gallium nitride (GaN) growth process that can be scaled to low cost, high quality, and large area GaN wafer substrate manufacturing. The goal was to advance the ESG growth technology by demonstrating rotating seed growth at the lab scale and then transitioning process to prototype commercial system, while validating the GaN material and electronic / optical device quality. The desired outcome of the project is a prototype commercial process for US-based manufacturing of high quality, large area, and lower cost GaN substrates that can drive widespread deployment of energy efficient GaN-based power electronic and optical devices. In year 1 of the project (Sept 2012 – Dec 2013) the overall objective was to demonstrate crystalline GaN growth > 100um on a GaN seed crystal. The development plan included tasks to demonstrate and implement a method for purifying reagent grade salts, develop the reactor 1 process for rotating seed Electrochemical Solution Growth (ESG) of GaN, grow and characterize ESG GaN films, develop a fluid flow and reaction chemistry model for GaN film growth, and design / build an improved growth reactor capable of scaling to 50mm seed diameter. The first year’s project objectives were met in some task areas including salt purification, film characterization, modeling, and reactor 2 design / fabrication. However, the key project objective of the growth of a crystalline GaN film on the seed template was not achieved. Amorphous film growth on the order of a few tenths of a micron has been detected with a film composition including Ga and N, plus several other impurities originating from the process solution and hardware. The presence of these impurities, particularly the oxygen, has inhibited the demonstration of crystalline GaN film growth on the seed template. However, the presence of both Ga and N at the growth surface indicates that the reactor hardware physics is all functioning properly; achieving film growth is a matter of controlling the chemistry at the interface. The impurities originating from the hardware are expected to be straightforward to eliminate. Activities were defined for an extension of budget period 1 to eliminate the undesired impurities originating from the reactor hardware and interfering with crystalline GaN film growth. The budget period 1 extension was negotiated during the 1st half of 2014. The budget period 1 extension spanned approximately from August 2014 to August 2015. The project objective for this extension period was to demonstrate at least 0.5um crystalline GaN film on a GaN seed in the lab scale reactor. The focus of the budget 1 extension period from August 2014 to August 2015 was to eliminate oxygen contamination interference with GaN film growth. The team procured the highest purity lowest oxygen salt for testing. Low oxygen crucible materials such as silicon carbide were installed and evaluated in the laboratory reactor. Growth experiments were performed with high purity salt, high purity hardware, and optimized oxide removal from the seed surface. Experiments were characterized with methods including UV inspection, profilometry, x-ray diffraction (XRD) to determine crystalline structure, optical and scanning electron microscopy, photoluminescence, x-ray photon spectroscopy (XPS), transmission electron microscopy (TEM), and secondary ion mass spectroscopy (SIMS). Despite successfully integrating the low oxygen materials in the laboratory reactor, the goal of depositing 0.5um of crystalline GaN on the MOCVD GaN seed was not met. Very thin (ca. 10nm) cubic phase GaN deposition was observed on the hexagonal MOCVD GaN seeds. But there was a competing etching reaction which was also observed and thought to be related to the presence of metallic lithium, a byproduct of the LiCl-KCl salt used as the process medium. The etching reaction could potentially be addressed by alternate salts not containing lithium, but would necessitate starting all over on the reactor and process design. Further, controlling the reaction of Ga and N in the bulk salt to favor deposition on the seed has proved to be very difficult and unlikely to be solved within the scope of this project in a manner consistent with the original objective for wafer or crystal scale thickness for GaN deposition on a GaN seed. Upon completion of the budget 1 extension period in August 2015 the project partners and DOE agreed to stop work on the project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Differentiation of surface and bulk conductivities in topological insulator via four-probe spectroscopy

Topological insulators, with characteristic topological surface states, have emerged as a new state of matter with rich potentials for both fundamental physics and device applications. However, the experimental detection of the surface transport has been hampered by the unavoidable extrinsic conductivity associated with the bulk crystals. Here we show that a four-probe transport spectroscopy in a multi-probe scanning tunneling microscopy system can be used to differentiate conductivities from the surface states and the coexisting bulk states in topological insulators. We derive a scaling relation of measured resistance with respect to varying inter-probe spacing for two interconnected conduction channels, which allows quantitative determination of conductivities from both channels. Using this method, we demonstrate the separation of 2D and 3D conduction in topological insulators by comparing the conductance scaling of Bi 2 Se 3 , Bi 2 Te 2 Se, and Sb-doped Bi 2 Se 3 with that of a pure 2D conductance of graphene on SiC substrate. We also report the 2D conductance enhancement due to the surface doping effect in topological insulators. This technique can be applied to reveal 2D to 3D crossover of conductance in other complex systems.

36 MATERIALS SCIENCE↗

Nitrogen-induced reconstructions on the Cr(001) surface

Here, we use spin-polarized density functional theory to describe the surface reconstructions formed when the Cr(001) surface is exposed to nitrogen. Our primary goal is to clarify the atomic structure of the N induced c(2x2) Cr(001) reconstruction and to study its properties. After analyzing the relative stability of several models with a ½ monolayer of N atoms on the surface, it was found that only two models were stable for different growth conditions. The first stable model shows two N atoms (per cell) adsorbed on hollow sites following a diagonal pattern. In the second, N atoms replace Cr atoms of the first monolayer, and after optimization, they end up in almost second layer positions. To compare with scanning tunneling microscopy experiments, simulated STM images, using the Tersoff-Hamann approximation, were obtained. Our two models can explain the two different c(2x2) Cr(001) reconstructions observed experimentally. The magnetic properties, such as magnetic moments and alignments, are discussed compared with experimental values.

36 MATERIALS SCIENCE↗

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices

A machine learning method is proposed for representing the elements of diabatic potential energy matrices (PEMs) with high fidelity. This is an extension of the so-called permutation invariant polynomial-neural network (PIP-NN) method for representing adiabatic potential energy surfaces. While for one-dimensional irreducible representations the diagonal elements of a diabatic PEM are invariant under exchange of identical nuclei in a molecular system, the off-diagonal elements require special symmetry consideration, particularly in the presence of a conical intersection. A multiplicative factor is introduced to take into consideration the particular symmetry properties while maintaining the PIP-NN framework. Here, we demonstrate here that the extended PIP-NN approach is accurate in representing diabatic PEMs, as evidenced by small fitting errors and by the reproduction of absorption spectra and product branching ratios in both H 2 O$(\tilde{X} / \tilde{B})$ and NH 3 $(\tilde{X} $/Ã) non-adiabatic photodissociation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Topography inversion in scanning tunneling microscopy of single-atom-thick materials from penetrating substrate states

Scanning tunneling microscopy (STM) is one of the indispensable tools to characterize surface structures, but the distinction between atomic geometry and electronic effects based on the measured tunneling current is not always straightforward. In particular, for single-atomic-thick materials (graphene or boron nitride) on metallic substrates, counterintuitive phenomena such as a larger tunneling current for insulators than for metal and a topography opposite to the atomic geometry are reported. Using first-principles density functional theory calculations combined with analytical modeling, we reveal the critical role of penetrating states of metallic substrates that surpass 2D material states, hindering the measurement of intrinsic 2D materials states and leading to topography inversion. Our finding should be instrumental in the interpretation of STM topographies of atomic-thick materials and in the development of 2D material for (opto)electronic and various quantum applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing the CAM5 Physics Suite in the WRF-Chem Model: Implementation, Resolution Sensitivity, and a First Evaluation for a Regional Case Study

A suite of physical parameterizations (deep and shallow convection, turbulent boundary layer, aerosols, cloud microphysics, and cloud fraction) from the global climate model Community Atmosphere Model version 5.1 (CAM5) has been implemented in the regional model Weather Research and Forecasting with chemistry (WRF-Chem). A downscaling modeling framework with consistent physics has also been established in which both global and regional simulations use the same emissions and surface fluxes. The WRF-Chem model with the CAM5 physics suite is run at multiple horizontal resolutions over a domain encompassing the northern Pacific Ocean, northeast Asia, and northwest North America for April 2008 when the ARCTAS, ARCPAC, and ISDAC field campaigns took place. These simulations are evaluated against field campaign measurements, satellite retrievals, and ground-based observations, and are compared with simulations that use a set of common WRF-Chem Parameterizations. This manuscript describes the implementation of the CAM5 physics suite in WRF-Chem provides an overview of the modeling framework and an initial evaluation of the simulated meteorology, clouds, and aerosols, and quantifies the resolution dependence of the cloud and aerosol parameterizations. We demonstrate that some of the CAM5 biases, such as high estimates of cloud susceptibility to aerosols and the underestimation of aerosol concentrations in the Arctic, can be reduced simply by increasing horizontal resolution. We also show that the CAM5 physics suite performs similarly to a set of parameterizations commonly used in WRF-Chem, but produces higher ice and liquid water condensate amounts and near-surface black carbon concentration. Further evaluations that use other mesoscale model parameterizations and perform other case studies are needed to infer whether one parameterization consistently produces results more consistent with observations.

CAM5 physics suite↗

Impact of nuclear reactor radiation on the performance of AlN/sapphire surface acoustic wave devices

The performance of an AlN/sapphire surface acoustic wave (SAW) delay line device was characterized in real time under irradiation inside a nuclear reactor. Both its resonant frequency and transmission efficiency were observed to respond to a change in reactor power. The response follows an exponentially saturating behavior after a step power increase, followed by an exponentially decaying recovery after reactor shutdown. A sensitivity analysis based on the governing electro-mechanical equations shows that the frequency shift can be attributed to the softening of sapphire’s elastic constants under neutron radiation. Additionally, a kinetic rate equation is adopted to interpret device response and describe its microstructural evolution. These results suggest that the AlN/sapphire SAW device remains functional under irradiation, is sensitive to neutron and gamma ray fluxes, and offers an opportunity for remote sensing and in-situ measurement of material properties when exposed to nuclear reactor environment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Energy gap of topological surface states in proximity to a magnetic insulator

Abstract Topological surface-states can acquire an energy gap when time-reversal symmetry is broken by interfacing with a magnetic insulator. This gap has yet to be measured. Such topological-magnetic insulator heterostructures can host a quantized anomalous Hall effect and can allow the control of the magnetic state of the insulator in a spintronic device. In this work, we observe the energy gap of topological surface-states in proximity to a magnetic insulator using magnetooptical Landau level spectroscopy. We measure Pb 1-x Sn x Se–EuSe heterostructures grown by molecular beam epitaxy exhibiting a record mobility and low Fermi energy. Through temperature dependent measurements and theoretical calculations, we show this gap is likely due to quantum confinement and conclude that the magnetic proximity effect is weak in this system. This weakness is disadvantageous for the realization of the quantum anomalous Hall effect, but favorable for spintronic devices which require the preservation of spin-momentum locking at the Fermi level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Legacy surface change analyses of the 1993 Rock Valley earthquake sequence for direct comparison to planned NA-22 underground conventional high-explosive experiments (Source Physics Experiment 3 (SPE3) - RV/DC Task 1.3 FY22 Final Report)

Recent work under two previous phases of the NNSA NA-22 Source Physics Experiment (SPE) have shown that underground chemical high-explosive experiments can produce detectable surface changes that differ in spatial extent and vertical magnitude depending on the geologic media at the site (Schultz-Fellenz et al., 2018; 2020; Crawford et al., 2021). Neither of these two prior phases of SPE identified natural earthquake-related surface effects in the same region that occurred at a similar depth as the explosive experiments for direct comparison. While earthquakes can also produce surface changes that are detectable using remote sensing data analyses, it is expected that the pattern and spatial extent of surface changes would vary between earthquakes and explosions. However, no direct-observed surface-change signature comparison between earthquakes and explosions has ever been performed. The SPE Phase 3 Rock Valley/Direct Comparison (RV/DC) program presents a unique opportunity to investigate and characterize co-occurrence of both earthquakes and explosions. In this project, we worked to address five tasks in a workflow, as follows: 1. Identify and obtain existing high-resolution legacy satellite and aerial imagery as close in time before and after the 1993 Rock Valley earthquake sequence to temporally constrain the analyses. 2. Transform these pre-earthquake and post-earthquake datasets into digital elevation models (DEMs) using geospatial analysis software packages (e.g., ArcGIS, Agisoft Metashape, and Google Earth Engine). 3. Perform DEM differencing analyses to assess and quantify earthquake-related changes from the 1993 sequence, and develop map products that visualize these analyses. 4. Use the analyses from (3) to: (a) assess spatial distribution and magnitude of surface changes due to the 1993 Rock Valley earthquake sequence, and (b) determine parameters of forthcoming, planned explosion-related surface change data collection from sensors mounted on unmanned aerial vehicles (UAVs) (e.g., spatial extent of collection, design and density of survey control, sensors to deploy, forward speed and line spacing of UAV flight lines, flight altitude). 5. Develop a summary report on the analyses, including how the analyses define parameters and identify focus areas for any future surface change analytical field campaigns related to the explosive experiment. Analyzing these legacy data and identifying whether they can detect any surface changes related to the earthquake sequence facilitates opportunities for direct signature comparison of surface change from explosions at one location, which has never previously been performed. Comparing the surface change signatures from a co-located and depth-equivalent earthquake and an explosion could help to advance remote sensing event discrimination techniques. This report summarizes the work completed toward this ambitious goal.

42 ENGINEERING↗

Surface-modified microchannel-type process heat exchanger (PHE) for hydrogen production using sulfur-iodine cycle - 18481

For massive production of hydrogen using a very high temperature gas-cooled reactor (VHTR) system, a small-scale process heat exchanger (PHE) for feasibility testing of a sulfur-iodine (S-I) cycle is designed at KAERI. Printed circuit type heat exchanger (PCHE), which is suitable for a helium/decomposed sulfuric acid (SO{sub 3}/SO{sub 2}) heat transfer system, is employed with surface modification to protect the substrate alloy from the corrosive sulfuric acid environment. Experiments on diffusion bonding, which is a key technology in compact-type heat exchangers, are conducted to achieve considerable strength and ductility at both room and high temperature. Metallographic examination reveals the migrated grain boundary across the interface. Tensile ductility over 35 % is achieved and dimples are observed on the fracture surface in all testing temperatures. For surface modification, β-SiC having high corrosion resistance is deposited on the surface of the microchannels using electron beam physical vapor deposition (EB-PVD) followed by ion-beam irradiation to enhance the adherence at the interface of β-SiC/alloy. Through corrosion testing in aqueous sulfuric acid (60 vol.%), the weight loss of the surface-modified specimens is decreased by one order of magnitude, implying the relevance of coating for this application. (authors)

08 HYDROGEN↗

Separability of H 2 O molecular potential surfaces in hyperspherical coordinates via adiabatic approximation

An adiabatic scheme for separation of the three-dimensional (3D) nuclear dynamics on the ground electronic Born-Oppenheimer potential energy surface of an H 2 O molecule in hyperspherical coordinates is presented. It is found that the three vibrational modes are weakly coupled and the 3D vibrational wave function can be approximated as a product of three separable functions: one represented by the hyperradius and two by the two hyperangles individually. Additionally, this framework is then used for investigation of the formation and the role of a saddlelike barrier arising in the two hyperspherical angles that is to moderate the OH + H dissociation process. In order to test the validity of the framework, vibrational states with energies up to 19 500 cm -1 are constructed under the assumptions of adiabaticity and separability and compared to full three-dimensional high-precision numerical calculations yielding remarkable correspondence. As a result we present a simple construction scheme for separated molecular vibration states as the first step towards theoretical investigation of laser-driven molecular dynamics of triatomic molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

Accurate in vivo tumor detection using plasmonic-enhanced shifted-excitation Raman difference spectroscopy (SERDS)

For the majority of cancer patients, surgery is the primary method of treatment. In these cases, accurately removing the entire tumor without harming surrounding tissue is critical; however, due to the lack of intraoperative imaging techniques, surgeons rely on visual and physical inspection to identify tumors. Surface-enhanced Raman scattering (SERS) is emerging as a non-invasive optical alternative for intraoperative tumor identification, with high accuracy and stability. However, Raman detection requires dark rooms to work, which is not consistent with surgical settings. Methods: Herein, we used SERS nanoprobes combined with shifted-excitation Raman difference spectroscopy (SERDS) detection, to accurately detect tumors in xenograft murine model. Results: We demonstrate for the first time the use of SERDS for in vivo tumor detection in a murine model under ambient light conditions. We compare traditional Raman detection with SERDS, showing that our method can improve sensitivity and accuracy for this task. Conclusion: Our results show that this method can be used to improve the accuracy and robustness of in vivo Raman/SERS biomedical application, aiding the process of clinical translation of these technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Excitation of surface and volume plasmons in a metal nanosphere by fast electrons

Collective multipole oscillations (surface and volume plasmons) excited in a metal nanosphere by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk (dielectric) losses traditionally taken into account, the surface and radiative ones are also considered as the physical mechanisms responsible for the plasmon damping. The second and third mechanisms are found to be essential for the surface plasmons (at small or large cluster radii, respectively) and depend very differently on the multipole mode order. The differential equations are obtained which describe the temporal evolution of every particular mode as that one of a linear oscillator excited by the given external force, and the electron energy loss spectra are calculated. The changes in spectrum shape with the impact parameter and with the electron passage time are analyzed; the first of them is found to be in good enough agreement with the data of scanning transmission electron microscopy experiments. It is shown that, in the general case, a pronounced contribution to the formation of the loss spectrum is given by the both surface and volume plasmons with low and high multipole indices. In particular, at long electron passage time, the integral (averaged over the impact parameter) loss spectrum which is calculated for the free-electron cluster model contains two main peaks: a broad peak from merging of many high-order multipole resonances of the surface plasmons and a narrower peak of nearly the same height from merged volume plasmons excited by the electrons that travel through the central region of the cluster. Comparatively complex dependences of the calculated excitation coefficients and damping constants of various plasmons on the order of the excited multipole result in wide diversity of possible types of the loss spectrum even for the same cluster material and should be taken into account in interpretation of corresponding electron energy loss spectroscopy experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗