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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Photodissociation of H 2 on Ag and Au Nanoparticles: Effect of Size and Plasmon versus Interband Transitions on Threshold Intensities for Dissociation

This Article provides new insights concerning the simulation of plasmon-driven chemical reactions using real-time TDDFT based on the tight-binding electronic structure code DFTB+, with applications to the dissociation of H 2 on octahedral silver and gold nanoparticles with 19–489 atoms. A new component of these calculations involves sampling a 300 K canonical ensemble to determine the distribution of possible outcomes of the calculations, and with this approach we are able to determine the threshold for dissociation as a function of laser intensity, wavelength, and nanocluster size. We show that the threshold intensity varies as an inverse power of nanocluster size, which makes it possible to extrapolate the results to sizes that are more typical of experimental studies. The intensities obtained from this extrapolation are around a factor of 100 above powers used in the pulsed experiments. This is a closer comparison of theory and experiment than has been obtained in previous real-time simulations, and the remaining discrepancy can be understood in terms of electromagnetic hot spots that are associated with cluster formation. Here, we also compare the influence of plasmon excitation versus interband excitation on reaction thresholds, revealing that for silver clusters plasmon excitation leads to lower thresholds, but for gold clusters interband excitation is more effective. Our study also includes an analysis of charge transfer to and from the H 2 molecule, and a determination of orbital populations during and after the pulse, showing the correlation between metal excitations and the location of the antibonding level of H 2 .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Suppression of low temperature magnetic ordering in samarium nanoparticles

The role of finite size effects on magnetic order has been investigated in samarium nanoparticles prepared by physical vapor deposition. In this study, a dense layer composed of distinct nanoparticles with a mean particle diameter of 26 nm was deposited on a diamagnetic substrate. M(T) measurements identify the expected pair of antiferromagnetic ordering temperatures in the bulk Sm precursor, at 113 K and 14 K, where the magnetic unit cell for the lower ordering temperature is 10.36 nm along the c-axis. The high temperature ordering of the hexagonal sites in the Sm nanocrystals is slightly decreased with respect to that of bulk Sm, while the low temperature transition associated with the cubic sites is significantly suppressed. The observed changes are attributed to finite size effects, with ordering suppressed as the particle radius approaches the length of the magnetic unit cell, and surface moments become more prominent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A predictive discrete-continuum multiscale model of plasticity with quantified uncertainty

Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of uncertainty in the computational predictions delivered by them. In this work, a sequential multiscale model has been developed, incorporating discrete dislocation dynamics (DDD) simulations and a strain gradient plasticity (SGP) model to predict the size effect in plastic deformations of metallic micro-pillars. The DDD simulations include uniaxial compression of micro-pillars with different sizes and over a wide range of initial dislocation densities and spatial distributions of dislocations. An SGP model is employed at the continuum level that accounts for the size-dependency of flow stress and hardening rate. Sequences of uncertainty analyses have been performed to assess the predictive capability of the multiscale model. The variance-based global sensitivity analysis determines the effect of parameter uncertainty on the SGP model prediction. The multiscale model is then constructed by calibrating the continuum model using the data furnished by the DDD simulations. A Bayesian calibration method is implemented to quantify the uncertainty due to microstructural randomness in discrete dislocation simulations (density and spatial distribution of dislocations) on the macroscopic continuum model prediction (size effect in plastic deformation). Here, the outcomes of this study indicate that the discrete-continuum multiscale model can accurately simulate the plastic deformation of micro-pillars, despite the significant uncertainty in the DDD results. Additionally, depending on the macroscopic features represented by the DDD simulations, the SGP model can reliably predict the size effect in plasticity responses of the micropillars with below 10% of error.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhanced ferroelectricity in ultrathin films grown directly on silicon

Ultrathin ferroelectric materials could potentially enable low-power logic and nonvolatile memories. As ferroelectric materials are made thinner, however, the ferroelectricity is usually suppressed. Size effects in ferroelectrics have been thoroughly investigated in perovskite oxides—the archetypal ferroelectric system. Perovskites, however, have so far proved unsuitable for thickness scaling and integration with modern semiconductor processes. In this paper we report ferroelectricity in ultrathin doped hafnium oxide (HfO 2 ), a fluorite-structure oxide grown by atomic layer deposition on silicon. We demonstrate the persistence of inversion symmetry breaking and spontaneous, switchable polarization down to a thickness of one nanometre. Our results indicate not only the absence of a ferroelectric critical thickness but also enhanced polar distortions as film thickness is reduced, unlike in perovskite ferroelectrics. This approach to enhancing ferroelectricity in ultrathin layers could provide a route towards polarization-driven memories and ferroelectric-based advanced transistors. This work shifts the search for the fundamental limits of ferroelectricity to simpler transition-metal oxide systems—that is, from perovskite-derived complex oxides to fluorite-structure binary oxides—in which ‘reverse’ size effects counterintuitively stabilize polar symmetry in the ultrathin regime.

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

Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles

Oriented attachment (OA) of nanoparticles is an important pathway of crystal growth, but tools for quantitatively modeling OA are lacking. Here we present several simple models that relate the probability of achieving OA to basic geometric parameters such as particle size, shape, and lattice periodicity. A Moiré-domain model is applied to understand twist-misorientations between parallel surfaces, and it predicts that the range of twist angles yielding perfect OA is inversely related to the width of the contact area. This is confirmed and further developed using a surface functional model, which predicts how crystallographic registration forces drive the emergence of complex orientational energy landscapes. The energy landscapes are predicted to possess local minima that can trap particles in imperfect alignments, and these local minima become deeper and more numerous as the contact area increases, making OA more challenging for large particles. Further, a second set of models is presented to understand the sequence of events by which two crystallographic faces become co-planer after collision. We use a ‘central force approximation’ to quantitatively predict the odds of attaining coalignment between various faces when particles collide with random misalignments, and we show that in the absence of biasing forces, the probability of attaining alignment on a given face is roughly proportional to its solid angle as viewed from the center of the particle. The model predicts that OA is most favorable between well-faceted particles and becomes exceedingly unlikely for large spherical particles that express many microfacets.

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

Remarkable heat conduction mediated by non-equilibrium phonon polaritons

Surface waves can lead to intriguing transport phenomena. In particular, surface phonon polaritons (SPhPs), which result from coupling between infrared light and optical phonons, have been predicted to contribute to heat conduction along polar thin films and nanowires. However, experimental efforts so far suggest only very limited SPhP contributions. Through systematic measurements of thermal transport along the same 3C-SiC nanowires with and without a gold coating on the end(s) that serves to launch SPhPs, here we show that thermally excited SPhPs can substantially enhance the thermal conductivity of the uncoated portion of these wires. The extracted pre-decay SPhP thermal conductance is more than two orders of magnitude higher than the Landauer limit predicted on the basis of equilibrium Bose–Einstein distributions. Here, we attribute the notable SPhP conductance to the efficient launching of non-equilibrium SPhPs from the gold-coated portion into the uncoated SiC nanowires, which is strongly supported by the observation that the SPhP-mediated thermal conductivity is proportional to the length of the gold coating(s). The reported discoveries open the door for modulating energy transport in solids by introducing SPhPs, which can effectively counteract the classical size effect in many technologically important films and improve the design of solid-state devices.

42 ENGINEERING↗
DOE OSTI2025

Effects of size of an oxide layer on the surface properties of lithium irradiated by deuterium plasma

We investigate how growth of an oxide film will influence the deuterium recycling properties of Li on plasma facing surfaces. Lithium films on the walls or plasma-facing material surfaces of a fusion vacuum vessel improves plasma performance in part by removing residual impurity atoms from the plasma. Oxygen atoms, from residual water vapor or eroded oxide surfaces, are a prominent ubiquitous impurity that can create a layer of oxide on lithium films. The results of the work herein also indicate a possibility for determining the thickness of the oxide layer on such Li films by measuring the reflection probability of incident deuterium particles from the surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Entanglement transitions from restricted Boltzmann machines

The search for novel entangled phases of matter has lead to the recent discovery of a new class of “en- tanglement transitions,” exemplified by random tensor networks and monitored quantum circuits. Most known examples can be understood as some classical ordering transitions in an underlying statistical mechanics model, where entanglement maps onto the free-energy cost of inserting a domain wall. In this paper we study the possibility of entanglement transitions driven by physics beyond such statistical mechanics mappings. Motivated by recent applications of neural-network-inspired variational Ansätze, we investigate under what conditions on the variational parameters these Ansätze can capture an entanglement transition. We study the entanglement scaling of short-range restricted Boltzmann machine (RBM) quantum states with random phases. For uncorrelated random phases, we analytically demonstrate the absence of an entanglement transition and reveal subtle finite-size effects in finite-size numerical simulations. Introducing phases with correlations decaying as 1/r α in real space, we observe three regions with a different scaling of entanglement entropy depending on the exponent α. We study the nature of the transition between these regions, finding numerical evidence for critical behavior. Furthermore, our work establishes the presence of long-range correlated phases in RBM-based wave functions as a required ingredient for entanglement transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes

Salt-doped polymers without added solvents have potential as nonflammable, robust electrolytes for batteries but suffer from low ion conductivity. Using bulky anions with delocalized charge may reduce ion agglomeration and increase conduction. However, size asymmetry between ions may increase preferential solvation of cations versus the larger anions, lowering the transference number t + (fraction of conductivity contributed by the cation, relevant to battery performance). We use coarse-grained molecular dynamics simulations, including a 1/r 4 potential to capture size-dependent solvation effects, to relate polymer and ion chemistry to t + and overall conductivity. At low ion size disparity, increasing dielectric constant improves cation conduction due to the mitigation of ion aggregation and correlated cation-anion motion. However, at high ion size disparity, high dielectric medium results in strong preferential solvation of cations, reducing cation mobility and t + . The trade-off between better cation-anion separation and cation preferential solvation suggests that the strategy of developing high dielectric polymers may enhance performance only at low ion size disparity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Method for Evaluating Irradiation Effects on Flow Stress in Fe-9%Cr ODS Using TEM In Situ Cantilevers

Transmission electron microscopic (TEM) in situ mechanical testing has become a widely utilized tool for simultaneously measuring mechanical properties and understanding fundamental deformation mechanisms in irradiated and nuclear materials. Although tensile and compression specimen geometries are amongst the most common, opportunities remain for investigating alternative geometries that could provide unique insights into the plasticity of irradiated materials. This research demonstrates a new TEM in situ cantilever beam configuration. Cantilevers are produced from as-received and proton irradiated (1 dpa, 500°C) Fe-9%Cr oxide dispersion strengthened (ODS) steel. Flow stress is measured using a TEM in situ depth-sensing mechanical testing holder. A 200 MPa increase in flow stress is measured due to irradiation. Size effects arise when the intrinsic (i.e. microstructural) size approaches the extrinsic (i.e. external dimensions) size and can be described using a power law relationship as a function of the material microstructure and cantilever dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In Situ Raman Mapping of Si Island Electrodes and Stress Modeling as a Function of Lithiation and Size

Si is known for cracking and delamination during electrochemical cycling of a battery due to the large volume change associated with Li insertion and extraction. However, it has been found experimentally that patterned Si island electrodes that are 200 nm thick and less than 7 μm wide can deform in a purely elastic manner. Inspired by this, we performed in situ Raman stress characterization of model poly-crystalline Si island electrodes using an electrochemical cell coupled with an immersion objective lens and designed for a short working distance. A 5 μm wide Si island electrode showed a parabolic stress profile during lithiation, while for a 15 μm Si island electrode, a stress plateau in the center of the electrode was observed. A continuum model with coupled electro-chemo-mechanical (ECM) physics was established to understand the stress measurement. A qualitative agreement was reached between modeling and experimental data, and the critical size effect could be explained by the Li diffusive flux as governed by competition between the Li concentration and hydrostatic stress gradients. Below the critical size, the stress gradient drives Li toward the edges, where the electrode volume is free to expand, while above the critical size, the stress plateau inhibits Li diffusion to the edge and forces destructive stress relief by cracking. Furthermore, this work represents a promising methodology for in situ characterization of ECM coupling in battery electrodes, with suggestions provided for further improvement.

25 ENERGY STORAGE↗
DOE OSTI2025

Machine Learning based Correlation of the Mechanical Properties of Sub-sized and Standard-sized Specimens

Mechanical testing with sub-sized specimens is essential in the nuclear industry, offering the ability to conduct tests in confined spaces with lower irradiation and expediting material qualification. However, smaller specimens exhibit different material behavior across scales, a phenomenon known as the "specimen size effect". In this study, we compiled over 1,000 tensile testing records, covering 54 parameters such as material type, composition, manufacturing details, irradiation conditions, specimen dimensions, and tensile properties through a comprehensive literature review. We focus on correlating sub-sized and standard specimens’ tensile mechanical properties on SS316 alloy, which has the most extensive dataset available. We explore ML-based models and uncertainty quantification for tensile properties, analyze key factors influencing these properties, and compare the effectiveness of ML models with existing analytical methods in addressing the specimen size effect.

tensile properties↗
DOE OSTI2023

Engineering the fracture resistance of 2H-transition metal dichalcogenides using vacancies: An in-silico investigation based on HRTEM images

Vacancy engineering of 2H-transition metal dichalcogenides (2H-TMDs) has recently attracted great attention due to its potential to fine-tune the phonon and opto-electric properties of these materials. From a mechanical perspective, this symmetry-breaking process typically reduces the overall crack resistance of the material and adversely affects its reliability. However, vacancies can trigger the formation of heterogeneous phases that synergistically improve fracture properties. In this study, using MoSe2 as an example, we characterize the types and density of vacancies that can emerge under electron irradiation and quantify their effect on fracture. Molecular dynamic (MD) simulations, employing a re-parameterized Tersoff potential capable of accurately capturing bond dissociation and structural phase changes, reveal that isolated transition metal monovacancies or chalcogenide divacancies tend to arrest the crack tip and hence enhance the monolayer toughness. In contrast, isolated chalcogenide monovacancies do not significantly affect toughness. The investigation further reveals that selenium vacancy lines, formed by high electron dose rates, alter the crack propagating direction and lead to multiple crack kinking. Using atomic displacements and virial stresses together with a continuum mapping, displacement, strain, and stress fields are computed to extract mechanistic information, e.g., conditions for crack kinking and size effects in fracture events. The study also reveals the potential of specific defect patterns, “vacancy engineering,” to improve the toughness of 2H-TMDs materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiscale simulation of spatially correlated microstructure via a latent space representation

When deformation gradients act on the scale of the microstructure of a part due to geometry and loading, spatial correlations and finite-size effects in simulation cells cannot be neglected. We propose a multiscale method that accounts for these effects using a variational autoencoder to encode the structure–property map of the stochastic volume elements making up the statistical description of the part. In this paradigm the autoencoder can be used to directly encode the microstructure or, alternatively, its latent space can be sampled to provide likely realizations. Furthermore, we demonstrate the method on three examples using the common additively manufactured material AlSi10Mg in: (a) a comparison with direct numerical simulation of the part microstructure, (b) a push forward of microstructural uncertainty to performance quantities of interest, and (c) a simulation of functional gradation of a part with stochastic microstructure.

Elastoplasticity↗