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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Comment on “Tunneling-tip-induced collapse of the charge gap in the excitonic insulator Ta 2 NiSe 5 ”

In this study, we investigate the discrepancy between the estimate of Q. He [], who observed a remarkable collapse of the exciton gap in Ta 2 NiSe 5 due to the electrostatic field between the scanning tunneling microscope (STM) tip and the sample, and that of a recent angle-resolved photoemission spectroscopy investigation [C. Chen , ]. It is proposed that a critical factor contributing to this discrepancy is due to He 's assumption of a constant work function of the STM tip. This assumption led to an underestimation of the tip-induced electric field. Using a literature value for the sample work function, a more substantial electric field strength is obtained, which resolves the apparent conflict between the doping estimates of these two techniques. Furthermore, our findings highlight the importance of the STM tip condition, which can significantly impact the tip work function and, consequently, influence the doping estimation in experiments involving tip-induced electric fields. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Intrinsic Defect-Induced Local Semiconducting-to-Metallic Regions Within Monolayer 1T-TiS2 Displayed by First-Principles Calculations and Scanning Tunneling Microscopy

Using density functional theory (DFT) and scanning tunneling microscopy (STM), the intrinsic point defects, formation energy, and electronic structure of 1T-TiS2 were investigated. Defect systems include single-atom vacancies, interstitial and adatom additions, and direct atomic substitution. Using a collective approach for analyzing realistic systems for point defect investigation, we provide a more straightforward comparison to the experimental measurements, reproducing more realistic environmental conditions related to thin film growth. STM images are compared to computationally simulated electron density images to identify specific geometries that result from favorable point defects. DFT suggests that titanium interstitials are the most energetically favorable intrinsic defect, and sulfur vacancies are more likely to form than titanium vacancies within this realistic analysis, which is in agreement with STM data. A pristine, stoichiometric monolayer system is calculated to have a direct band gap of 0.422 eV, which varies based on local point defects. Local semiconducting-to-metallic electronic transitions are predicted to occur based on the presence of Ti interstitials.

Keeney, P. J.↗
DOE OSTI2025

Guiding Principles for Geochemical/Thermodynamic Model Development and Validation in Nuclear Waste Disposal: A Close Examination of Recent Thermodynamic Models for H + —Nd 3+ —NO 3 - (—Oxalate) Systems

Development of a defensible source-term model (STM), usually a thermodynamical model for radionuclide solubility calculations, is critical to a performance assessment (PA) of a geologic repository for nuclear waste disposal. Such a model is generally subjected to rigorous regulatory scrutiny. In this article, we highlight key guiding principles for STM model development and validation in nuclear waste management. We illustrate these principles by closely examining three recently developed thermodynamic models with the Pitzer formulism for aqueous H + —Nd 3+ —NO 3 - (—oxalate) systems in a reverse alphabetical order of the authors: the XW model developed by Xiong and Wang, the OWC model developed by Oakes et al., and the GLC model developed by Guignot et al., among which the XW model deals with trace activity coefficients for Nd(III), while the OWC and GLC models are for concentrated Nd(NO 3 ) 3 electrolyte solutions. The principles highlighted include the following: (1) Principle 1. Validation against independent experimental data: A model should be validated against experimental data or field observations that have not been used in the original model parameterization. We tested the XW model against multiple independent experimental data sets including electromotive force (EMF), solubility, water vapor, and water activity measurements. The results show that the XW model is accurate and valid for its intended use for predicting trace activity coefficients and therefore Nd solubility in repository environments. (2) Principle 2. Testing for relevant and sensitive variables: Solution pH is such a variable for an STM and easily acquirable. All three models are checked for their ability to predict pH conditions in Nd(NO 3 ) 3 electrolyte solutions. The OWC model fails to provide a reasonable estimate for solution pH conditions, thus casting serious doubt on its validity for a source-term calculation. In contrast, both the XW and GLC models predict close-to-neutral pH values, in agreement with experimental measurements. (3) Principle 3. Honoring physical constraints: Upon close examination, it is found that the Nd(III)-NO 3 association schema in the OWC model suffers from two shortcomings. Firstly, its second stepwise stability constant for Nd(NO 3 ) 2+ (log K 2 ) is much higher than the first stepwise stability constant for NdNO 3 2+ (log K 1 ), thus violating the general rule of (log K 2 –log K 1 ) < 0, or $\frac{K1}{K2}$>1. Secondly, the OWC model predicts abnormally high activity coefficients for Nd(NO 3 ) 2 + (up to ~900) as the concentration increases. (4) Principle 4. Minimizing degrees of freedom for model fitting: The OWC model with nine fitted parameters is compared with the GLC model with five fitted parameters, as both models apply to the concentrated region for Nd(NO 3 ) 3 electrolyte solutions. The latter appears superior to the former because the latter can fit osmotic coefficient data equally well with fewer model parameters. The work presented here thus illustrates the salient points of geochemical model development, selection, and validation in nuclear waste management.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1988

Scanning Tunneling Microscopy methods for spectroscopic imaging of subsurface interfaces

A new method for spatially-resolved, spectroscopic investigation of subsurface interface structure has been developed. The method, Ballistic Electron Emission Microscopy (BEEM), is based on Scanning Tunneling Microscopy (STM) techniques. BEEM combines STM vacuum tunneling with unique ballistic electron spectroscopy capabilities. BEEM enables, for the first time, direct imaging of subsurface interface electronic properties with nanometer spatial resolution. STM topographic images of surface structure and BEEM images of subsurface properties are obtained simultaneously. BEEM capabilities are demonstrated by investigation of important metal-semiconductor interfaces.

Bell, L. D.↗
NASA NTRS1993

Scanning Tunneling Microscopy analysis of space-exposed polymer films

The characterization of the surface of selected space-exposed polymer films by Scanning Tunneling Microscopy (STM) is reported. Principles of STM, an emerging new technique for materials analysis, are reviewed. The analysis of several films which received up to 5.8 years of low Earth orbital (LEO) exposure onboard the NASA Long Duration Exposure Facility (LDEF) is discussed. Specimens included FEP Teflon thermal blanket material, Kapton film, and several experimental polymer films. Ultraviolet and atomic oxygen-induced crazing and erosion are described. The intent of this paper is to demonstrate how STM is enhancing the understanding of LEO space environmental effects on polymer films.

Kalil, Carol R.↗
NASA NTRS1999

Computational Study of Field Initiated Surface Reactions for Synthesis of Diamond and Silicon

This project involves using quantum chemistry to simulate surface chemical reactions in the presence of an electric field for nanofabrication of diamond and silicon. A field delivered by a scanning tunneling microscope (STM) to a nanometer scale region of a surface affects chemical reaction potential energy surfaces (PES) to direct atomic scale surface modification to fabricate sub-nanometer structures. Our original hypothesis is that the applied voltage polarizes the charge distribution of the valence electrons and that these distorted molecular orbitals can be manipulated with the STM so as to change the relative stabilities of the electronic configurations over the reaction coordinates and thus the topology of the PES and reaction kinetics. Our objective is to investigate the effect of applied bias on surface reactions and the extent to which STM delivered fields can be used to direct surface chemical reactions on an atomic scale on diamond and silicon. To analyze the fundamentals of field induced chemistry and to investigate the application of this technique for the fabrication of nanostructures, we have employed methods capable of accurately describing molecular electronic structure. The methods we employ are density functional theory (DFT) quantum chemical (QC) methods. To determine the effect of applied bias on surface reactions we have calculated the QC PESs in various applied external fields for various reaction steps for depositing or etching diamond and silicon. We have chosen reactions which are thought to play a role in etching and the chemical vapor deposition growth of Si and diamond. The PESs of the elementary reaction steps involved are then calculated under the applied fields, which we vary in magnitude and configuration. We pay special attention to the change in the reaction barriers, and transition state locations, and search for low energy reaction channels which were inaccessible without the applied bias.

Musgrave, Charles Bruce↗
NASA NTRS2001

Transport Modeling for Metallic Electrode: Semiconducting Nanotube Systems

Recently, current-voltage (I-V) characteristics have been reported by Collins et al. for a system with a scanning tunneling microscope (STM) tip and a carbon nanotube. The STM tip was driven forward into a film of many entangled nanotubes on a substrate, and then was retracted, so that one of nanotubes bridged the STM and the film. I-V characteristics had two different patterns for different heights. One showed large dI/ dV with V greater than 0, small dI/dV with V less than 0, and I = 0 near V = 0 (type-I), while the other showed rectification, i.e., I does not equal 0 only with V less than 0 (type-II), with the tip grounded. We propose a physical mechanism to explain the observed I-V patterns. We consider that the observed characteristics strongly reflected the nature of the tip (metal) - nanotube (semiconductor) contact. The other end of the nanotube was entangled well in the film, and simply provided a good Ohmic contact. We will argue that there are two different contact modes: vacuum gap and touching modes, depending on the presence or absence of a tiny vacuum gap d approx. 0.1 - 0.2 nm at the junction. These modes may be related to physisorption and chemisorption, respectively. Once admitting their existence, it is naturally shown that I-V characteristics are type-I in the vacuum gap mode, and type-II in the touching mode. We argue that the nanotube had to be an n-type semiconductor judging from the I-V characteristics, contrary to often observed p-type in the transistor applications, where p-type is probably due to the oxidation in air or the trapped charges in the silicon dioxide. Additional information is contained in the original extended abstract.

Yamada, Toshishige↗
NASA NTRS2013

ESD Test Apparatus for Soldering Irons

ESDA (Electrostatic Discharge Association) ESD STM 13.1-2000 requires frequent testing of the voltage leakage from the tip of a soldering iron and the resistance from the tip of the soldering iron to the common point ground. Without this test apparatus, the process is time-consuming and requires several wires, alligator clips, or test probes, as well as additional equipment. Soldering iron tips must be tested for electrostatic discharge risks frequently, and this typically takes a lot of time in setup and testing. This device enables the operator to execute the full test in one minute or less. This innovation is a simple apparatus that plugs into a digital multimeter (DMM) and the Common Point Ground (CPG) reference. It enables the user to perform two of the electrostatic discharge tests required in ESD STM 13.1-2000. The device consists of a small black box with two prongs sticking out of one end, two inputs on the opposite end (one of the inputs is used to connect the reference CPG to the DMM), and a metal tab on one side. Inside the box are wires, several washers of various materials, and assembly hardware (nuts and screws/bolts). The device is a passive electronic component that is plugged into a DMM. The operator sets the DMM to read voltage. The operator places the heated tip of the soldering iron onto the metal tab with a small amount of solder to ensure a complete connection. The voltage is read and recorded. The operator switches the DMM to read resistance. The operator places the heated tip of the soldering iron onto the metal tab with a small amount of solder to ensure a complete connection. The resistance is recorded. If the recorded voltage and resistance are below a number stated in ESDA ESD STM 13.1-2000, the test is considered to pass. The device includes all the necessary wiring internal to its body so the operator does not need to do any independent wiring, except for grounding. It uses a stack of high-thermal-resistance washers to minimize the heat transfer from the soldering iron to the wiring used to measure the resistance and voltages. This minimizes thermal error. The device allows very rapid execution of a test that is performed frequently.

Sancho, Jose↗
NASA NTRS2015

Numerical Computation of a Continuous-thrust State Transition Matrix Incorporating Accurate Hardware and Ephemeris Models

A significant body of work exists showing that providing a nonlinear programming (NLP) solver with expressions for the problem constraint gradient substantially increases the speed of program execution and can also improve the robustness of convergence, especially for local optimizers. Calculation of these derivatives is often accomplished through the computation of spacecraft's state transition matrix (STM). If the two-body gravitational model is employed as is often done in the context of preliminary design, closed form expressions for these derivatives may be provided. If a high fidelity dynamics model, that might include perturbing forces such as the gravitational effect from multiple third bodies and solar radiation pressure is used then these STM's must be computed numerically. We present a method for the power hardward model and a full ephemeris model. An adaptive-step embedded eight order Dormand-Prince numerical integrator is discussed and a method for the computation of the time of flight derivatives in this framework is presented. The use of these numerically calculated derivatieves offer a substantial improvement over finite differencing in the context of a global optimizer. Specifically the inclusion of these STM's into the low thrust missiondesign tool chain in use at NASA Goddard Spaceflight Center allows for an increased preliminary mission design cadence.

Low Thrust↗
NASA NTRSDate not supplied

A Numerical Method for Computing the State Transition Matrix Using Poincare Integral Invariants

The Poincare integral invariants describe the volumes of sets in Hamiltonian phase space. We use these invariants to derive a new numerical procedure for obtaining the state transition matrix (STM), which can be applied to both conservative and nonconservative systems. The method is analogous to a finite difference approximation of the STM, where perturbed states are numerically propagated along with the reference trajectory. We discuss the mathematical similarities between this new STM and existing methods, show numerical results for orbital motion and uncertainty propagation, and discuss new insights afforded by the Hamiltonian properties of phase flow.

state transition matrix↗
DOE OSTI2023

Methods and devices configured to operated scanning tunneling microscopes using out-of-bandwidth frequency components added to bias voltage and related software

In the system and method disclosed, an ultrahigh vacuum (UHV) scanning tunneling microscope (STM) tip is used to selectively desorb hydrogen atoms from the Si(100)-2X1:H surface by injecting electrons at a negative sample bias voltage. A new lithography method is disclosed that allows the STM to operate under imaging conditions and simultaneously desorb H atoms as required. A high frequency signal is added to the negative sample bias voltage to deliver the required energy for hydrogen removal. The resulted current at this frequency and its harmonics are filtered to minimize their effect on the operation of the STM's feedback loop. This approach offers a significant potential for controlled and precise removal of hydrogen atoms from a hydrogen-terminated silicon surface and thus may be used for the fabrication of practical silicon-based atomic-scale devices.

Moheimani, Seyed Omid Reza↗
DOE OSTI2023

Adaptive, Active Learning, and Multifidelity Monte Carlo Methods in the MOOSE Stochastic Tools Module

MOOSE is an open-source computational platform for constructing multi-physics models and executing them in a massively parallel fashion. It has a stochastic tools module (STM) for forward/inverse uncertainty quantification (UQ) and surrogate modeling. This presentation details some recent developments to the STM with respect to the implementation of adaptive, active learning, and multifidelity Monte Carlo methods for forward UQ of computational models. Specifically, the adaptive Monte Carlo methods include Markov Chain Monte Carlo (MCMC)-driven algorithms like adaptive importance sampling and parallelized subset simulation for statistical QoI estimation, rare events analysis, and stochastic gradient-free optimization. The active learning methods include Gaussian Process (GP) surrogates and their training via Adam optimization, design of acquisition functions, and integration with samplers like Monte Carlo, adaptive importance, and parallelized subset simulation. These active learning methods are also designed to work in a batch mode, wherein, the required calls to the full computational model are executed in parallel whenever a user-specified batch size is met. The multifidelity methods in STM are broadly divided into two categories: hierarchical, where a defined hierarchy exists among the low-fidelity models, and peer, where all the low-fidelity models are treated equally. A GP surrogate is used to learn the differences between the low- and high-fidelity models in both multifidelity categories, and acquisition functions from the active learning classes are used to decide whether to rely on a low-fidelity model or call the expensive high-fidelity model. Alongside the software description and usage, applications are also presented to nuclear engineering computational models including a TRISO nuclear fuel particle, a reactor pressure vessel, and a heat-pipe microreactor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Development of online pulse-finding algorithms for the Mu2e Stopping Target Monitor and an evaluation of the signal to background ratio for the Mu2e stopped-muon rate determination

This thesis presents a determination of the acceptance of the Mu2e Stopping Target Monitor (STM) detector for both signal and background events. The rate of X-rays of a specific energy in the STM is used to determine the rate of stopped muons in the aluminium stopping target, which is used as the normalisation for all Mu2e measurements, particularly the branching ratio for a charged lepton flavour violating (cLFV) process. The acceptance for the 347\,keV $2p-1s$ aluminium signal X-ray is determined to be $(8.03 \pm 0.05) \times 10^{-10}$\,cm$^{-2}$ and the acceptance for the background photons (at 347\,keV) to be $(3.19 \pm 0.21) \times 10^{-8}$\,cm$^{-2}$. This results in a signal-to-background ratio of approximately two which is significantly higher than had previously been estimated. These signal-to-background rates are used to determine the time required to achieve a statistical uncertainty of 10\% on the number of 347\,keV X-rays as a function of the detector resolution and back ground rate. For a resolution of 2\,keV, and the background rate determined in this thesis, approximately one minute of data is required. The three corrections needed to be applied to the measured 347\,keV rate to determine the rate of stopped muons are also determined and potential sources of bias arising from the background shape, background fit range and energy calibration are investigated and found to be insignificant. The raw energy of the particles in the STM detector comes from a 16-bit ADC digitising at $\sim 300$\,MHz. It is not possible to store all the raw digitisations and online algorithms have been developed to rapidly select pulses in the detector and reconstruct their energy. The performance of these algorithms has been characterised with simulated data as a function of detector rate and resolution and optimum operating points for the algorithms have been defined. The integrity of the algorithms has also been demonstrated and characterised on test-beam data at high r ates and with radioactive sources at low rates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Comparative Study of Enhanced Geothermal System Supply Curves Across CONUS from Two Temperature Models Using the Renewable Energy Potential Model (reV)

Enhanced geothermal systems (EGS) have had recent breakthroughs within the geothermal sector. These breakthroughs are reflected in the National Renewable Energy Laboratory (NREL) 2024 Annual Technology Baseline and will result in updated EGS supply curves (i.e., the available resource capacity relative to cost). Our research uses NREL's Renewable Energy Potential (reV) model to compare EGS supply curves across the conterminous United States (CONUS) for two different temperature models: the Stanford temperature model (STM) and the Southern Methodist University temperature model (SMU). The reV model provides the levelized cost of energy (LCOE) at a consistent resolution across CONUS, taking into consideration transmission costs and constraints as well as technical exclusions pertaining to sensitive cultural, ecological, or infrastructure locations. In addition to a countrywide analysis of both models, we also conducted a regional analysis of Texas. We observed the STM had, on average, lower temperatures across different depths, resulting in slightly higher mean and median LCOEs as compared to the SMU temperature model at the same depths. In the regional analysis for Texas, however, when we compared only the common points between the two temperature models, the STM had lower median and mean LCOEs compared to SMU due to higher temperatures at depths greater than 5 km.

enhanced geothermal systems↗
DOE OSTI2024

Ghost states and surface structures of the charge density wave kagome metal ScV 6 Sn 6

In this work, we investigate the high-temperature phase of the kagome metal ScV 6 Sn 6 using scanning tunneling microscopy/spectroscopy (STM/S) and density functional theory calculations. STM topographic images of the cleaved sample reveal two distinct surface terminations: flat islands with Sn termination and trenches terminated by kagome layers with Sn as the outermost atomic layer. STS measurements on the Sn-terminated and kagome-terminated surfaces show significant differences, in particular the presence of large density of states near the Fermi level in the former case. Our first-principles calculations reveal that the charge density on the kagome-terminated surface gives rise to “ghost states” which show intensity away from surface atoms, arising due to hybridization of orbitals above the surface. These states can obscure the intrinsic properties of the surface, potentially leading to misattribution of the surface termination. This underscores the need for careful interpretation in STM studies, especially when discerning surface states of localized states. Understanding the surface structure of this versatile quantum material provides essential information for interpreting surface-sensitive experiments, tailoring material properties, engineering interfaces, and controlling stability and reactivity. This knowledge paves the way for further exploration and potential applications of kagome lattice materials in various fields, including quantum computing, topological physics, and advanced electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Composition-Dependent Reconstructions of Titanium Oxide Clusters and Cu(111) Support via Cluster-Adatom Interactions

Mass-selected cluster deposition and scanning tunneling microscopy (STM) were used to investigate the surface structure and thermal stability of Ti 3 O y (y = 5, 6) clusters on a Cu(111) surface. STM imaging shows that the substoichiometric Ti 3 O 5 clusters aggregate into large dendritic assemblies at step edges, while the stoichiometric Ti 3 O 6 clusters are highly dispersed as single or small groupings of clusters. Cluster deposition also results in extensive reconstruction of the Cu(111) surface. The Ti 3 O 5 /Cu(111) surface exhibits one Cu-layer deep pits that are ringed by cluster assemblies that nucleate and grow at the perimeter step edges. By comparison, the Ti 3 O 6 /Cu(111) surface consists of irregular step edges and small one Cu-layer islands that are decorated with clusters. The restructuring of the Cu(111) surface is attributed to strong Cu-cluster interactions that release Cu adatoms from the step edges. This mechanism is supported by density functional theory (DFT) calculations, which predict that the Cu adatom attachment to the clusters is energetically favorable. Annealing the surfaces at elevated temperatures (400-700 K) results in higher densities of irregular steps, pits and isolated Cu islands as well as increased cluster aggregation. In conclusion, this work highlights adatom-cluster interactions as another manifestation of strong cluster-support interactions that can significantly alter the nature of the oxide-metal interface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Distinguishing Elements at the Sub‐Nanometer Scale on the Surface of a High Entropy Alloy

Materials in crystalline form possess translational symmetry (TS) when the unit cell is repeated in real space with long- and short-range orders. The periodic potential in the crystal regulates the electron wave function and results in unique band structures, which further define the physical properties of the materials. Amorphous materials lack TS due to the randomization of distances and arrangements between atoms, causing the electron wave function to lack a well-defined momentum. High entropy materials provide another way to break the TS by randomizing the potential strength at periodic atomic sites. The local elemental distribution has a great impact on physical properties in high entropy materials. It is critical to distinguish elements at the sub-nanometer scale to uncover the correlations between the elemental distribution and the material properties. Here, the use of synchrotron X-ray scanning tunneling microscopy (SX-STM) with sub-nm scale resolution in identifying elements on a high entropy alloy (HEA) surface is demonstrated. By examining the elementally sensitive X-ray absorption spectra with an STM tip to enhance the spatial resolution, the elemental distribution on an HEA's surface at a sub-nm scale is extracted. In conclusion, these results open a pathway towards quantitatively understanding high entropy materials and their material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Identification of Defects and the Origins of Surface Noise on Hydrogen–Terminated (100) Diamond

Near-surface nitrogen vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The targeted creation of defects is central to proposed bottom-up approaches to nanofabrication of quantum diamond processors, and uncontrolled surface defects may generate noise and charge trapping which degrade shallow NV device performance. Surface preparation protocols may be able to control the production of desired defects and eliminate unwanted defects, but only if their atomic structure can first be conclusively identified. This work uses a combination of scanning tunnelling microscopy (STM) imaging and first-principles simulations to identify several surface defects on H:C(100)—2 × 1 surfaces prepared using chemical vapour deposition (CVD). The atomic structure of these defects is elucidated, from which the microscopic origins of magnetic noise and charge trapping are determined based on the modeling of their paramagnetic properties and acceptor states. Rudimentary control of these deleterious properties is demonstrated through STM tip-induced manipulation of the defect structure. Furthermore, the results validate accepted models for CVD diamond growth by identifying key adsorbates responsible for the nucleation of new layers.

36 MATERIALS SCIENCE↗