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At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2017

Breaking the Time Barrier in Kelvin Probe Force Microscopy: Fast Free Force Reconstruction Using the G-Mode Platform

The atomic force microscope (AFM) offers unparalleled insight into structure and material functionality across nanometer length scales. However, the spatial resolution afforded by the AFM tip is counterpoised by slow detection speeds compared to other common microscopy techniques (e.g. optical, scanning electron microscopy etc.). In this work, we develop an AFM imaging approach allowing ultrafast reconstruction of the tip-sample forces having ~2 orders of magnitude higher time resolution than standard detection methods. Fast free force recovery (F3R) overcomes the widely-viewed temporal bottleneck in AFM, i.e. the mechanical bandwidth of the cantilever, enabling time-resolved imaging at sub-bandwidth speeds. We demonstrate quantitative recovery of electrostatic forces with ~10 µs temporal resolution, free from cantilever ring-down effects. We further apply the F3R method to Kelvin probe force microscopy (KPFM) measurements. F3R-KPFM is an open loop imaging approach (i.e. no bias feedback), allowing ultrafast surface potential measurements (e.g. < 20 µs) to be performed at regular KPFM scan speeds. F3R-KPFM is demonstrated for exploration of ion migration in organometallic halide perovskites materials and shown to allow spatio-temporal imaging of positively charged ion migration under applied electric field, as well as subsequent formation of accumulated charges at the perovskite/electrode interface. In this work we demonstrate quantitative F3R-KPFM measurements – however, we fully expect the F3R approach to be valid for all modes of non-contact AFM operation, including non-invasive probing of ultrafast electrical and magnetic dynamics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Linear Response Function Reveals the Most Effective Remote Forcing in Causing September Arctic Sea Ice Melting in CESM

We apply the linear response function method to investigate the most excitable mode of the September Arctic sea ice and its corresponding remote oceanic forcing in climate models. The method is useful in identifying the fundamental, dynamical and causal relationship between the remote forcing and sea ice response. We find that the most excitable mode of the September Arctic sea ice preferentially takes place over the Pacic side of the Arctic and its remote forcing corresponds to a dipole pattern of precipitation anomaly in the tropics with an increase of precipitation over the western and central tropical and subtropical Pacic ocean while a decrease over the Maritime Continent. The tropical precipitation anomaly likely drives a Rossby wave train propagating toward higher latitudes and leads to a ridge anomaly over the Pacic side of the Arctic, resulting in poleward atmospheric heat transport, enhanced downward longwave radiation and thus melting of the sea ice. In addition, a good agreement is found with the leading tropical Arctic teleconnection mode detected in a pre-industrial control simulation, which supports the usefulness and robustness of the linear response function method and the importance of tropical forcing in shaping the sea ice variability.

Wu, Yutian↗

DOE OSTI2014

Note: A rigid piezo motor with large output force and an effective method to reduce sliding friction force

We present a completely practical TunaDrive piezo motor. It consists of a central piezo stack sandwiched by two arm piezo stacks and two leg piezo stacks, respectively, which is then sandwiched and spring-clamped by a pair of parallel polished sapphire rods. It works by alternatively fast expanding and contracting the arm/leg stacks while slowly expanding/contracting the central stack simultaneously. The key point is that sufficiently fast expanding and contracting a limb stack can make its two sliding friction forces well cancel, resulting in the total sliding friction force is <10% of the total static friction force, which can help increase output force greatly. The piezo motor's high compactness, precision, and output force make it perfect in building a high-quality harsh-condition (vibration resistant) atomic resolution scanning probe microscope.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Quantification of in-contact probe-sample electrostatic forces with dynamic atomic force microscopy

Here, atomic force microscopy (AFM) methods utilizing resonant mechanical vibrations of cantilevers in contact with a sample surface have shown sensitivities as high as few picometers for detecting surface displacements. Such a high sensitivity is harnessed in several AFM imaging modes. Here, we demonstrate a cantilever-resonance-based method to quantify electrostatic forces on a probe in the probe-sample junction in the presence of a surface potential or when a bias voltage is applied to the AFM probe. We find that the electrostatic forces acting on the probe tip apex can produce signals equivalent to a few pm of surface displacement. In combination with modeling, the measurements of the force were used to access the strength of the electrical field at the probe tip apex in contact with a sample. We find an evidence that the electric field strength in the junction can reach ca. 1 V nm –1 at a bias voltage of a few volts and is limited by non-ideality of the tip-sample contact. This field is sufficiently strong to significantly influence material states and kinetic processes through charge injection, Maxwell stress, shifts of phase equilibria, and reduction of energy barriers for activated processes. Besides, the results provide a baseline for accounting for the effects of local electrostatic forces in electromechanical AFM measurements as well as offer additional means to probe ionic mobility and field-induced phenomena in solids.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Effect of the Magnus force on skyrmion relaxation dynamics

We perform systematic Langevin molecular dynamics simulations of interacting skyrmions in thin films. The interplay between the Magnus force, the repulsive skyrmion-skyrmion interaction, and the thermal noise yields different regimes during nonequilibrium relaxation. In the noise-dominated regime, the Magnus force enhances the disordering effects of the thermal noise. In the Magnus-force-dominated regime, theMagnus force cooperates with the skyrmion-skyrmion interaction to yield a dynamic regime with slow decaying correlations. Furthermore, these two regimes are characterized by different values of the aging exponent. In general, the Magnus force accelerates the approach to the steady state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Implementing Chiral Three-Body Forces in Terms of Medium-Dependent Two-Body Forces

Three-nucleon (3N) forces are an indispensable ingredient for accurate few-body and many- body nuclear structure and reaction theory calculations. While the direct implementation of chiral 3N forces can be technically very challenging, a simpler approach is given by employing instead a medium-dependent NN interaction V med that reflects the physics of three-body forces at the two-body normal-ordered approximation. We review the derivation and construction of Vmed from the chiral 3N interaction at next-to-next-to-leading order (N2LO), consisting of a long-range 2π-exchange term, a mid-range 1π-exchange component and a short-range contact-term. Several applications of V med to the equation of state of cold nuclear and neutron matter, the nucleon single-particle potential in nuclear matter, and the nuclear quasiparticle interaction are discussed. We also explore differences in using local vs. nonlocal regulating functions on 3N forces and make direct comparisons to exact results at low order in perturbation theory expansions for the equation of state and single-particle potential. We end with a discussion and numerical calculation of the in-medium NN potential V med from the next-to-next-to-next-to-leading order (N3LO) chiral 3N force, which consists of a series of long-range and short-range terms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1998

Recent Advances in the Method of Forces: Integrated Force Method of Structural Analysis

Stress that can be induced in an elastic continuum can be determined directly through the simultaneous application of the equilibrium equations and the compatibility conditions. In the literature, this direct stress formulation is referred to as the integrated force method. This method, which uses forces as the primary unknowns, complements the popular equilibrium-based stiffness method, which considers displacements as the unknowns. The integrated force method produces accurate stress, displacement, and frequency results even for modest finite element models. This version of the force method should be developed as an alternative to the stiffness method because the latter method, which has been researched for the past several decades, may have entered its developmental plateau. Stress plays a primary role in the development of aerospace and other products, and its analysis is difficult. Therefore, it is advisable to use both methods to calculate stress and eliminate errors through comparison. This paper examines the role of the integrated force method in analysis, animation and design.

Patnaik, Surya N.↗

NASA NTRS1998

Recent Advances in the Method of Forces: Integrated Force Method of Structural Analysis

Patnaik, Surya N.↗

NASA NTRS2000

Sensitivity of Force Specifications to the Errors in Measuring the Interface Force

Force-Limited Random Vibration Testing has been applied in the last several years at the NASA Goddard Space Flight Center (GSFC) and other NASA centers for various programs at the instrument and spacecraft level. Different techniques have been developed over the last few decades to estimate the dynamic forces that the test article under consideration will encounter in the flight environment. Some of these techniques are described in the handbook, NASA-HDBK-7004, and the monograph, NASA-RP-1403. This paper will show the effects of some measurement and calibration errors in force gauges. In some cases, the notches in the acceleration spectrum when a random vibration test is performed with measurement errors are the same as the notches produced during a test that has no measurement errors. The paper will also present the results Of tests that were used to validate this effect. Knowing the effect of measurement errors can allow tests to continue after force gauge failures or allow dummy gauges to be used in places that are inaccessible to a force gage.

Worth, Daniel↗

NASA NTRS2016

The Model Intercomparison Project on the Climatic Response to Volcanic Forcing (VolMIP): Experimental Design and Forcing Input Data for CMIP6

The enhancement of the stratospheric aerosol layer by volcanic eruptions induces a complex set of responses causing global and regional climate effects on a broad range of timescales. Uncertainties exist regarding the climatic response to strong volcanic forcing identified in coupled climate simulations that contributed to the fifth phase of the Coupled Model Intercomparison Project (CMIP5). In order to better understand the sources of these model diversities, the Model Intercomparison Project on the climatic response to Volcanic forcing (VolMIP) has defined a coordinated set of idealized volcanic perturbation experiments to be carried out in alignment with the CMIP6 protocol. VolMIP provides a common stratospheric aerosol data set for each experiment to minimize differences in the applied volcanic forcing. It defines a set of initial conditions to assess how internal climate variability contributes to determining the response. VolMIP will assess to what extent volcanically forced responses of the coupled ocean-atmosphere system are robustly simulated by state-of-the-art coupled climate models and identify the causes that limit robust simulated behavior, especially differences in the treatment of physical processes. This paper illustrates the design of the idealized volcanic perturbation experiments in the VolMIP protocol and describes the common aerosol forcing input data sets to be used.

Volcanoes↗

DOE OSTI2015

Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Potential-Dependent Adhesion Forces between dsDNA and Electroactive Surfaces

A promising approach to regulating the interactions between polyelectrolytes and materials is the use of electroactive surfaces that can change their charge state. However, common electroactive groups are too unstable to be practical for this purpose. Here we have performed a single molecule force spectroscopy study of the interactions between dsDNA and an 1,1'-biferrocenylene (BFD = bis(fulvalene)diiron)-terminated self-assembled monolayer surface that allows us to reversibly change the charge state. We found that the interaction force between DNA and the surface is correlated to the oxidation state of the BFD groups, which is conveniently controlled by the electrochemical potentials. We discovered that the electroactive SAM produces much stronger interaction forces than its nonelectroactive counterpart. A model based on the Grahame equation was able to quantitatively reproduce the experimentally observed relation between the applied potentials and adhesion forces. Our electroactive surface provides a model system for quantitative studies of the interactions between polyelectrolyte and charged surfaces in liquid. Furthermore, these insights may enable new opportunities for actively manipulating the binding, orientations, and conformations of polyelectrolytes for biosensing, nanomotors, and other applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ{sub DS}) with the local liquid's density on a solid surface being ρ{sub DS}. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

High-speed adaptive contact-mode atomic force microscopy imaging with near-minimum-force

In this paper, an adaptive contact-mode imaging approach is proposed to replace the traditional contact-mode imaging by addressing the major concerns in both the speed and the force exerted to the sample. The speed of the traditional contact-mode imaging is largely limited by the need to maintain precision tracking of the sample topography over the entire imaged sample surface, while large image distortion and excessive probe-sample interaction force occur during high-speed imaging. In this work, first, the image distortion caused by the topography tracking error is accounted for in the topography quantification. Second, the quantified sample topography is utilized in a gradient-based optimization method to adjust the cantilever deflection set-point for each scanline closely around the minimal level needed for maintaining stable probe-sample contact, and a data-driven iterative feedforward control that utilizes a prediction of the next-line topography is integrated to the topography feeedback loop to enhance the sample topography tracking. The proposed approach is demonstrated and evaluated through imaging a calibration sample of square pitches at both high speeds (e.g., scan rate of 75 Hz and 130 Hz) and large sizes (e.g., scan size of 30 μm and 80 μm). The experimental results show that compared to the traditional constant-force contact-mode imaging, the imaging speed can be increased by over 30 folds (with the scanning speed at 13 mm/s), and the probe-sample interaction force can be reduced by more than 15% while maintaining the same image quality.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Effects of aging time and temperature of Fe-1wt.%Cu on magnetic Barkhausen noise and FORC

Magnetic Barkhausen noise (MBN), hysteresis measurements, first order reversal curves (FORC), Vickers microhardness, and Transmission Electron Microscopy (TEM) analyses were performed on Fe-1wt.%Cu (Fe-Cu) samples isothermally aged at 700°C for 0.5 – 25 hours to obtain samples with different sized Cu precipitates and dislocation structures. Fe-Cu is used to simulate the thermal and irradiation-induced defects in copper-containing nuclear reactor materials such as cooling system pipes and pressure vessel materials. The sample series showed an initial increase followed by a decrease in hardness and coercivity with aging time, which is explained by Cu precipitates formation and growth as observed by TEM measurements. Further, the MBN envelope showed a continuous decrease in its magnitude and the appearance of a second peak with aging. Also, FORC diagrams showed multiple peaks whose intensity and location changed for different aging time. The changes in FORC diagrams are attributed to combined changes of the magnetic behavior due to Cu precipitate characteristics and dislocation structure. A second series of samples aged at 850°C, which is above the solid solution temperature of Fe-Cu, was studied to isolate the effects of dislocations. These samples showed a continuous decrease in MBN amplitude with aging time although the coercivity and hardness did not change significantly. The decrease of MBN amplitude and the appearance of the second MBN envelope peak are attributed to the changes in dislocation density and structure. This study shows that the effect of dislocations on MBN and FORC of Fe-Cu materials can vary significantly and should be considered in interpreting magnetic signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn–Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes.

An adaptive, machine learning-based sampling method is presented for simulation of systems having rugged, multidimensional free energy landscapes. The method's main strength resides in its ability to learn both from the frequency of visits to distinct states and the generalized force estimates that arise in a system as it evolves in phase space. This is accomplished by introducing a self-integrating artificial neural network, which generates an estimate of the free energy directly from its derivatives. The usefulness of the proposed combined approach is examined in the context of two concrete examples, namely, an alanine dipeptide molecule in water and a polymer diffusing through a narrow pore. This new method is found to be robust, faster, and more accurate than approaches that rely only on frequency-based or generalized force-based estimations. After combining the proposed approach with overfill protection and support for sparse data storage and training, the method is shown to be more effective than comparable, previously available techniques and capable of scaling efficiently to larger numbers of collective variables.

Sevgen, Emre↗

DOE OSTI2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.

Chemistry↗