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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Abstract Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum octets in high mobility pentagonal two-dimensional PdSe 2

Two-dimensional (2D) materials have drawn immense interests in scientific and technological communities, owing to their extraordinary properties and their tunability by gating, proximity, strain and external fields. For electronic applications, an ideal 2D material would have high mobility, air stability, sizable band gap, and be compatible with large scale synthesis. Here we demonstrate air stable field effect transistors using atomically thin few-layer PdSe 2 sheets that are sandwiched between hexagonal BN (hBN), with large saturation current > 350 μA/μm, and high field effect mobilities of ~ 700 and 10,000 cm 2 /Vs at 300 K and 2 K, respectively. At low temperatures, magnetotransport studies reveal unique octets in quantum oscillations that persist at all densities, arising from 2-fold spin and 4-fold valley degeneracies, which can be broken by in-plane and out-of-plane magnetic fields toward quantum Hall spin and orbital ferromagnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Cyclotron resonance in the high mobility GaAs/AlGaAs 2D electron system over the microwave, mm-wave, and terahertz- bands

Abstract The reflected microwave power from the photo-excited high mobility GaAs/AlGaAs 2D device has been measured over the wide frequency band spanning from 30 to 330 GHz simultaneously along with diagonal magnetoresistance as a function of the magnetic field. Easily distinguishable resonances in the reflected power signal are observed at the same magnetic fields as a reduced amplitude in the Shubnikov-de Haas (SdH) oscillations of the diagonal magnetoresistance. The reflection resonances with concurrent amplitude reduction in SdH oscillations are correlated with cyclotron resonance induced by microwave, mm-wave, and terahertz photoexcitation. The magnetoplasma effect was also investigated. The results suggest a finite frequency zero-magnetic-field intercept, providing an estimate for the plasma frequency. The experimentally measured plasma frequency appears to be somewhat lower than the estimated plasma frequency for these Hall bars. The results, in sum, are consistent with an effective mass ratio of m*/m = 0.067, the standard value, even in these high mobility GaAs/AlGaAs devices, at very large filling factors. Preliminary findings from this article have been published as conference proceedings, see Kriisa, A., et al ., J. of Phys. Conf. Ser . 864 , 012057 (2017).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Thermally and field-driven mobility of emergent magnetic charges in square artificial spin ice

Designing and constructing model systems that embody the statistical mechanics of frustration is now possible using nanotechnology. We have arranged nanomagnets on a two-dimensional square lattice to form an artificial spin ice, and studied its fractional excitations, emergent magnetic monopoles, and how they respond to a driving field using X-ray magnetic microscopy. We observe a regime in which the monopole drift velocity is linear in field above a critical field for the onset of motion. The temperature dependence of the critical field can be described by introducing an interaction term into the Bean-Livingston model of field-assisted barrier hopping. By analogy with electrical charge drift motion, we define and measure a monopole mobility that is larger both for higher temperatures and stronger interactions between nanomagnets. The mobility in this linear regime is described by a creep model of zero-dimensional charges moving within a network of quasi-one-dimensional objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Novel Iron-based ternary amorphous oxide semiconductor with very high transparency, electronic conductivity, and mobility

We report that ternary metal oxides of type (Me) 2 O 3 with the primary metal (Me) constituent being Fe (66 atomic (at.) %) along with the two Lanthanide elements Tb (10 at.%) and Dy (24 at.%) can show excellent semiconducting transport properties. Thin films prepared by pulsed laser deposition at room temperature followed by ambient oxidation showed very high electronic conductivity (>5 × 10 4 S/m) and Hall mobility (>30 cm 2 /V-s). These films had an amorphous microstructure which was stable to at least 500 °C and large optical transparency with a direct band gap of 2.85 ± 0.14 eV. This material shows emergent semiconducting behavior with significantly higher conductivity and mobility than the constituent insulating oxides. In conclusion, since these results demonstrate a new way to modify the behaviors of transition metal oxides made from unfilled d- and/or f-subshells, a new class of functional transparent conducting oxide materials could be envisioned.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Restricted mobility of specific functional groups reduces anti-cancer drug activity in healthy cells

Here, the most common cancer treatments currently available are radio- and chemo-therapy. These therapies have, however, drawbacks, such as, the reduction in quality of life and the low efficiency of radiotherapy in cases of multiple metastases. To lessen these effects, we have encapsulated an anti-cancer drug into a biocompatible matrix. In-vitro assays indicate that this bio-nanocomposite is able to interact and cause morphological changes in cancer cells. Meanwhile, no alterations were observed in monocytes and fibroblasts, indicating that this system might carry the drug in living organisms with reduced clearance rate and toxicity. X-rays and neutrons were used to investigate the carrier structure, as well as to assess the drug mobility within the bio-nanocomposite. In conclusion, from these unique data we show that partial mobility restriction of active groups of the drug molecule suggests why this carrier design is potentially safer to healthy cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Toward artifact-free data in Hadamard transform-based double multiplexing of ion mobility-Orbitrap mass spectrometry

The integration of ion mobility spectrometry (IMS) with trap-based mass spectrometer (MS) such as Orbitrap using the dual gate approach suffers from low duty cycle. Efforts to improve the duty cycle involve the utilization of Hadamard transform based double multiplexing which significantly improve the signal to noise ratio and duty cycle of the ion mobility – Orbitrap mass spectrometry (IM – Orbitrap MS) platform. However, significant fluctuations in ion intensity and the temporal shifts in the encoded data give rise to artifacts and noise in the demultiplexed data which significantly reduce the data quality and negate the benefits of multiplexing. We propose a new approach that identifies the true IM peaks and helps in eliminating the artifacts in the demultiplexed data leading to a decrease in false positives in subsequent data processing. The algorithm takes an analytical approach to first identify the position of the IM peak in the temporal domain, and then demultiplex and identify the true data making it easier for subsequent data processing. After the application of the algorithm, the quality of the IM-Orbitrap MS measurements was greatly improved because of the reduction in artifacts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

Selective fluorination of organic semiconducting molecules is proposed as a means to achieving enhanced hole mobility. Naphthalene is examined here as a root molecular system with fluorination performed at various sites. Our quantum chemical calculations show that selective fluorination can enhance attractive intermolecular interactions while reducing charge trapping. Those observations suggest a design principle whereby fluorination is utilized for achieving high charge mobilities in the crystalline form. The utility of this design principle is demonstrated through an application to perylene, which is an important building block of organic semiconducting materials. We also show that a quantum mechanical perspective of nuclear degrees of freedom is crucial for a reliable description of charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2020

FeS colloids – formation and mobilization pathways in natural waters

For this study, we have used synchrotron-based X-ray absorption spectroscopy (structure of Fe–S clusters), transmission electron microscopy (solid-phase crystallinity), Fourier-transform ion-cyclotron-resonance mass spectrometry (identity and composition of natural organic carbon compounds), inductively coupled plasma optical emission spectrometry (total aqueous Fe), and the revised ferrozine method (aqueous Fe( II ) and Fe( III ) concentrations) to determine the stability and nature of colloids generated by sulfidation of ferrihydrite nanoparticles in the absence and presence of organic compounds. We observed that reductive dissolution of ferrihydrite by aqueous sulfide generates nm-scale FeS clusters. Their subsequent aggregation, which promotes settling of FeS aggregates into the solid fraction, was directly correlated with sulfide/Fe ratio. At sulfide/Fe ratios ≤0.5, FeS clusters and larger colloids remained in suspension for at least 14 days (and up to several months). At sulfide/Fe ratios >0.5, sulfidation reaction rates were rapid and FeS cluster aggregation was accelerated. Moreover, the presence of organic compounds increased the time of suspension of FeS colloids, whereas increased ionic strength inhibited the generation of FeS colloids. We present a general conceptual model to predict when and where FeS colloids can form and enhance or inhibit the mobility of contaminants and nutrients associated with them. Our study indicates that in lowsalinity fresh groundwater systems poor in sulfate (i.e. low sulfidation; lakes, floodplains, peatlands etc.), the ferrihydrite sulfidation reaction generates aqueous FeS clusters and larger colloids that remain suspended over long time periods, thus mobilizing a substantial fraction of the total aqueous Fe and S.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A coarse-grained simulation model for colloidal self-assembly via explicit mobile binders

Colloidal particles with mobile binding molecules constitute a powerful platform for probing the physics of self-assembly. Binding molecules are free to diffuse and rearrange on the surface, giving rise to spontaneous control over the number of droplet–droplet bonds, i.e., valence, as a function of the concentration of binders. This type of valence control has been realized experimentally by tuning the interaction strength between DNA-coated emulsion droplets. Optimizing for valence two yields droplet polymer chains, termed ‘colloidomers’, which have recently been used to probe the physics of folding. To understand the underlying self-assembly mechanisms, here we present a coarse-grained molecular dynamics (CGMD) model to study the self-assembly of this class of systems using explicit representations of mobile binding sites. Further, we explore how valence of assembled structures can be tuned through kinetic control in the strong binding limit. More specifically, we optimize experimental control parameters to obtain the highest yield of long linear colloidomer chains. Subsequently tuning the dynamics of binding and unbinding via a temperature-dependent model allows us to observe a heptamer chain collapse into all possible rigid structures, in good agreement with recent folding experiments. Our CGMD platform and dynamic bonding model (implemented as an open-source custom plugin to HOOMD-Blue) reveal the molecular features governing the binding patch size and valence control, and opens the study of pathways in colloidomer folding. This model can therefore guide programmable design in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mobility Gaps between Low-Income and Not Low-Income Households: A Case Study in New York State

Understanding the travel challenges faced by low-income residents has always been and continues to be one of the most important transportation equity topics. This study aims to explore the mobility gaps between low-income households (HHs) and not low-income HHs, and how the gaps vary within different socio-demographic population groups in New York State (NYS). The latest National Household Travel Survey data was used as the primary data source for the analysis. The study first employed the K-prototype clustering algorithm to categorize the HHs in NYS based on their socio-demographic attributes. Five population groups were identified based on nine different household (HH) features such as HH size, vehicle ownership, and elderly status of its members. Then, the mobility differences, measured by trip frequency, trip distance, travel time, and person miles traveled, were examined among the five population groups. Results suggest that the individuals in low-income HHs consistently took fewer trips and made shorter trips compared to their not low-income counterparts in NYS. The travel distance gaps were most obvious among white HHs with more vehicles than drivers. In addition, while the population from low-income HHs made shorter trips on average (2.7 mi shorter per trip), they experienced longer travel time than those from not low-income HHs (1.8 min longer per trip). These key findings provide a deeper understanding of the travel behavior disparities between low-income and not low-income households. The findings could also support policymakers and transportation planners in addressing the critical needs of residents in low-income households in NYS and provide inputs for designing a more equitable transportation system.

Liu, Yuandong↗
DOE OSTI2023

The Convergence of Vehicle Electrification and Automation - Enabling Sustainable Automated Mobility Districts

The transportation industry is entering a new frontier with three major simultaneous transformations: electrification, automation, and on-demand services. All three directly affect the same spaces of vehicle technology, infrastructure, and system operational performance. Further, each area of change adds its own driving forces of complexity to the others' design challenges. This paper explores these transformations, framing the implications for vehicle technology and infrastructure and their impact on operating concepts and strategies, which in turn impact the sustainability of the transportation infrastructure in the built environment. Specifically, this paper examines battery-electric vehicles operating in a fully automated fleet within an "automated mobility district" (AMD) setting with multiple on-demand services. From this examination, the paper assesses the implications for transportation electrification, comparing and contrasting traditional fixed-route services with those of on-demand transit and automated transit networks, including the trade-offs between vehicle range (battery capacity), charging parameters, power availability, and operations predictability with respect to policy and infrastructure configurations. The paper also addresses the configuration and management of boarding and alighting zones (also called pickup and drop-off zones), and the need for complementary infrastructure intelligence at intersections and curbs. Finally, conclusions are drawn with respect to the system integration and analysis needs for AMDs regarding resilience and sustainability of mobility infrastructure.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2011

Thermoelectric and bulk mobility measurements in pentacene thin films

Low-noise thermoelectric and electrical measurements were used to derive the dependences of Seebeck coefficient and hole mobility on carrier concentration and grain size in the “bulk” regions of thermally evaporated pentacene thin films (in contrast to the channel field-effect mobility typically measured using thin-film transistor geometries). Distinct charge transport regimes were observed for larger (0.5 and 0.8 μm ) and smaller (0.2 μm) grain sizes, attributed to carrier-dopant scattering and percolation, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Mobile phone and my health

The interaction of the microwave radiation emitted by mobile phones with the user's body is analyzed from the International Commission on Non-Ionizing Radiation Protection (ICNIRP) recommendations perspective as a correlation between the specific absorption ratio (SAR) of the mobile phone and the call duration. The relative position of the cell phone to the user's body, the dielectric properties of the exposed body parts, the SAR value and the call duration are considered in the local body temperature rise due to the microwave heating effect. The recommended local temperature rise limit in the human body is evaluated according to standards. The aim of this study is to disseminate information to young people, especially high school students, about the microwave thermal effects on the human body, to make them aware of the environmental electromagnetic pollution and to offer them a simple method of biological self protection.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2014

Defect-mediated relaxation in the random tiling phase of a binary mixture: Birth, death and mobility of an atomic zipper

This paper describes the mechanism of defect-mediated relaxation in a dodecagonal square-triangle random tiling phase exhibited by a simulated binary mixture of soft discs in 2D. We examine the internal transitions within the elementary mobile defect (christened the “zipper”) that allow it to move, as well as the mechanisms by which the zipper is created and annihilated. The structural relaxation of the random tiling phase is quantified and we show that this relaxation is well described by a model based on the distribution of waiting times for each atom to be visited by the diffusing zipper. This system, representing one of the few instances where a well defined mobile defect is capable of structural relaxation, can provide a valuable test case for general theories of relaxation in complex and disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

High mobility n-type organic thin-film transistors deposited at room temperature by supersonic molecular beam deposition

In this paper, we report on the fabrication of N,N′-1H,1H-perfluorobutil dicyanoperylenediimide (PDIF-CN{sub 2}) organic thin-film transistors by Supersonic Molecular Beam Deposition. The devices exhibit mobility up to 0.2 cm{sup 2}/V s even if the substrate is kept at room temperature during the organic film growth, exceeding by three orders of magnitude the electrical performance of those grown at the same temperature by conventional Organic Molecular Beam Deposition. The possibility to get high-mobility n-type transistors avoiding thermal treatments during or after the deposition could significantly extend the number of substrates suitable to the fabrication of flexible high-performance complementary circuits by using this compound.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten

We report results of atomistic computations for the interactions of small mobile helium clusters (He{sub n}) with free surfaces and grain boundaries (GBs) in tungsten toward development of continuum drift-diffusion-reaction models for the dynamics of mobile helium clusters in plasma-exposed tungsten. Molecular-statics (MS) simulations based on reliable many-body interatomic potentials are carried out for He{sub n} (1 ≤ n ≤ 7) clusters near sinks to obtain the potential energy profiles of the He{sub n} clusters as a function of the clusters' center-of-mass distance from a sink. Sinks investigated include surfaces, GBs, and regions in the vicinity of junctions where GBs intersect free surfaces. Elastic interaction potentials based on elastic inclusion theory provide an excellent description of the MS results for the cluster-sink interactions. The key parameter in the elastic models is the sink segregation strength, which is found to increase with increasing cluster size. Such cluster-sink interactions are responsible for the migration of small helium clusters by drift and for helium segregation on surfaces and grain boundaries in tungsten. Such helium segregation on sinks is observed in large-scale molecular-dynamics simulations of helium aggregation in model polycrystalline tungsten at 933 K upon helium implantation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High mobility field effect transistor based on BaSnO{sub 3} with Al{sub 2}O{sub 3} gate oxide

We fabricated an n-type accumulation-mode field effect transistor based on BaSnO{sub 3} transparent perovskite semiconductor, taking advantage of its high mobility and oxygen stability. We used the conventional metal-insulator-semiconductor structures: (In,Sn){sub 2}O{sub 3} as the source, drain, and gate electrodes, Al{sub 2}O{sub 3} as the gate insulator, and La-doped BaSnO{sub 3} as the semiconducting channel. The Al{sub 2}O{sub 3} gate oxide was deposited by atomic layer deposition technique. At room temperature, we achieved the field effect mobility value of 17.8 cm{sup 2}/Vs and the I{sub on}/I{sub off} ratio value higher than 10{sup 5} for V{sub DS} = 1 V. These values are higher than those previously reported on other perovskite oxides, in spite of the large density of threading dislocations in the BaSnO{sub 3} on SrTiO{sub 3} substrates. However, a relatively large subthreshold swing value was found, which we attribute to the large density of charge traps in the Al{sub 2}O{sub 3} as well as the threading dislocations.

36 MATERIALS SCIENCE↗