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DOE OSTI2020

Blocking Ion Migration Stabilizes the High Thermoelectric Performance in Cu 2 Se Composites

The applications of mixed ionic–electronic conductors are limited due to phase instability under a high direct current and large temperature difference. Here, it is shown that Cu 2 Se is stabilized through regulating the behaviors of Cu + ions and electrons in a Schottky heterojunction between the Cu 2 Se host matrix and in-situ-formed BiCuSeO nanoparticles. The accumulation of Cu + ions via an ionic capacitive effect at the Schottky junction under the direct current modifies the space-charge distribution in the electric double layer, which blocks the long-range migration of Cu + and produces a drastic reduction of Cu + ion migration by nearly two orders of magnitude. Moreover, this heterojunction impedes electrons transferring from BiCuSeO to Cu 2 Se, obstructing the reduction reaction of Cu + into Cu metal at the interface and hence stabilizes the β-Cu 2 Se phase. Furthermore, incorporation of BiCuSeO in Cu 2 Se optimizes the carrier concentration and intensifies phonon scattering, contributing to the peak figure of merit ZT value of ≈2.7 at 973 K and high average ZT value of ≈1.5 between 400 and 973 K for the Cu 2 Se/ BiCuSeO composites. Here, this discovery provides a new avenue for stabilizing mixed ionic–electronic conduction thermoelectrics, and gives fresh insights into controlling ion migration in these ionic-transport-dominated materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effective kinetics driven by dynamic concentration gradients under coupled transport and reaction

Biogeochemical reaction kinetics are generally established from batch reactors where concentrations are uniform. In natural systems, many biogeochemical processes are characterized by spatially and temporally variable concentration gradients that often occur at scales which are not resolved by field measurements or biogeochemical and reactive transport models. Yet, it is not clear how these sub-scale chemical gradients affect reaction kinetics compared to batch kinetics. Here we investigate this question by studying the paradigmatic case of localized pulses of solute reacting with a solid or a dissolved species in excess. Additionally, we consider non-linear biogeochemical reactions, representative of mineral dissolution, adsorption and redox reactions, which we quantify using simplified power-law kinetics. The combined effect of diffusion and reaction leads to effective kinetics that differ quantitatively and qualitatively from the batch kinetics. Depending on the nonlinearity (reaction order) of the local kinetics, these effects lead to either enhancement or decrease of the overall reaction rate, and result in a rich variety of reaction dynamics. We derive analytical results for the effective kinetics, which are validated by comparison to direct numerical simulations for a broad range of Damköhler numbers and reaction order. Our findings provide new insights into the interpretation of imperfectly mixed lab experiments, the effective kinetics of field systems characterized by intermittent reactant release and the integration of sub-scale concentration gradients in reactive transport models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Peak effect and dynamics of stripe- and pattern-forming systems on a periodic one-dimensional substrate

Here we examine the ordering, pinning, and dynamics of two-dimensional pattern-forming systems interacting with a periodic one-dimensional substrate. In the absence of the substrate, particles with competing long-range repulsion and short-range attraction form anisotropic crystal, stripe, and bubble states. When the system is tuned across the stripe transition in the presence of a substrate, we find that there is a peak effect in the critical depinning force when the stripes align and become commensurate with the substrate. Under an applied drive, the anisotropic crystal and stripe states can exhibit soliton depinning and plastic flow. When the stripes depin plastically, they dynamically reorder into a moving stripe state that is perpendicular to the substrate trough direction. We also find that when the substrate spacing is smaller than the widths of the bubbles or stripes, the system forms pinned stripe states that are perpendicular to the substrate trough direction. The system exhibits multiple reentrant pinning effects as a function of increasing attraction, with the anisotropic crystal and large bubble states experiencing weak pinning but the stripe and smaller bubble states showing stronger pinning. We map out the different dynamic phases as a function of filling, the strength of the attractive interaction term, the substrate strength, and the drive, and demonstrate that the different phases produce identifiable features in the transport curves and particle orderings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Transfer Operator Framework for Earth System Predictability and Water Cycle Extremes

For chaotic dynamical systems, nonlinear instabilities lead to exponentially divergent trajectories in the evolution of system states. Unless a simulation is initialized with an infinite-precision snapshot of the state of the true system and all known physical effects that go into its evolution are directly computed, the future state predicted by the simulation will quickly diverge from that of the true system. Moreover, the Earth system is highly structured and contains localized coherent structures that are particularly important to predict. Predicting extreme events associated with coherent structures, like hurricanes and blocking events, is crucial for understanding the effects of global warming on the water cycle.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Transfer Operator Framework for Earth System Predictability and Water Cycle Extremes

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Curriculum-based Reinforcement Learning for Distribution System Critical Load Restoration

This paper focuses on the critical load restoration problem in distribution systems following major outages. To provide fast online response and optimal sequential decision-making support, a reinforcement learning (RL) based approach is proposed to optimize the restoration. Due to the complexities stemming from the large policy search space, renewable uncertainty, and nonlinearity in a complex grid control problem, directly applying RL algorithms to train a satisfactory policy requires extensive tuning to be successful. To address this challenge, this paper leverages the curriculum learning (CL) technique to design a training curriculum involving a simpler steppingstone problem that guides the RL agent to learn to solve the original hard problem in a progressive and more effective manner. We demonstrate that compared with direct learning, CL facilitates controller training to achieve better performance. To study realistic scenarios where renewable forecasts used for decision-making are in general imperfect, the experiments compare the trained RL controllers against two model predictive controllers (MPCs) using renewable forecasts with different error levels and observe how these controllers can hedge against the uncertainty. Results show that RL controllers are less susceptible to forecast errors than the baseline MPCs and can provide a more reliable restoration process.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Strain effects on Auger–Meitner recombination in silicon

We study the effects of compressive and tensile biaxial strain on direct and phonon-assisted Auger–Meitner recombination (AMR) in silicon using first-principles calculations. We find that the application of strain has a non-trivial effect on the AMR rate. For most AMR processes, the application of strain increases the AMR rate. However, the recombination rate for the AMR process involving two holes and one electron is suppressed by 38% under tensile strain. We further analyze the specific phonon contributions that mediate the phonon-assisted AMR mechanism, demonstrating the increased anisotropy under strain. In conclusion, our results indicate that the application of tensile strain increases the lifetime of minority electron carriers in p-type silicon and can be leveraged to improve the efficiency of silicon devices.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Solvent Impregnated Polymers Loaded with Liquid-Like Nanoparticle Organic Hybrid Materials for Enhanced Kinetics of Direct Air Capture and Point Source CO 2 Capture

Hybrid CO 2 capture materials, solvent impregnated polymers (SIPs), are developed based on a simple and scalable encapsulation technique to enhance CO 2 capture kinetics of water-lean solvents with high viscosity. Liquid-like nanoparticle organic hybrid materials functionalized with polyethylenimine (NOHM-I-PEI) are incorporated into a shell material and UV-cured to produce gas-permeable solid sorbents with uniform NOHMs loading (NPEI-SIPs). The CO 2 capture kinetics of NPEI-SIPs show a remarkable 50-fold increase compared to that of neat NOHM-I-PEI due to a large increase in the NOHMs-CO 2 interfacial surface area provided by the SIP design. The optimum NOHM-I-PEI loading and sorption temperature are found to be ≈49 wt% and 50 °C, respectively, and NPEI-SIPs exhibit great thermal stability over 20 CO 2 capture/sorbent regeneration temperature swing cycles. The pseudoequilibrium CO 2 loadings of NPEI-SIPs under humid conditions are as high as 3.1 mmol CO 2 g -1 NPEI - SIPs for 15 vol% CO 2 (postcombustion capture) and 1.7 mmol CO 2 g -1 NPEI - SIPs for 400 ppm (direct air capture). Overall, these findings suggest that NPEI-SIPs can effectively capture CO 2 from a wide range of CO 2 concentrations including direct air capture while allowing the flexible design of CO 2 capture reactors by combining the benefits of liquid solvents and solid sorbents.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Stripe and bubble ratchets on asymmetric substrates

We show that various nonmonotonic ratchet effects can arise when mesophase pattern-forming systems, which exhibit anisotropic crystal, stripe, and bubble regimes, are coupled to one-dimensional asymmetric substrates under ac driving. The patterns emerge in the absence of a substrate when the ratio of attraction to repulsion is varied for particles with competing short-range attraction and long-range repulsion potentials. In the presence of the substrate, we find that the ratchet efficiency varies nonmonotonically with increasing attraction, depending upon how well the mesophase morphology matches the substrate spacing and periodicity. For strong repulsion, there is a weak but finite ratchet effect, while at intermediate attraction, there is a robust ratchet effect in which the system forms stripes aligned with the substrate symmetry direction. For strong attraction, large bubbles appear that have weak or no ratchet effects when the bubble width exceeds the substrate lattice spacing, causing the bubble to be only weakly coupled to the substrate. For very strong attraction, small bubbles form and undergo a strong ratchet effect with an efficiency that oscillates as a function of ac drive amplitude. Although the small bubble regime is a strongly correlated regime in which each bubble contains many particles, the system behaves as if it is in a single-particle regime since the bubble width is much smaller than the substrate lattice spacing. We map out the different rectification phases as a function of the pattern morphology, substrate strength, and ac drive amplitude. The pronounced ratchet effects that we observe in some regimes can be exploited for pattern sorting in hard and soft matter systems. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Empirical Validation of Multi-Zone HVAC System Model: Evaluation of Existing Infiltration Models used in Building Energy Simulation

Infiltration can have a significant impact on building loads. Studies have shown that infiltration can account for 15-40% of annual space conditioning needs in commercial buildings (Emmerich et al. 2019; Younes et al. 2012). The driving force of infiltration is the pressure difference across the building envelope caused by wind, the stack effect (known as buoyancy effect), and the operation of ventilation equipment. Wind pressure is governed by wind direction, speed, building shape, and other structures around the building. The stack effect is a function of the building height and air density differences of ambient air (Han, 2015). The effect of wind is dominant in low-rise residential buildings, and the stack effect is dominant in highrise buildings (ASHRAE 2017). In building energy simulation programs (e.g., EnergyPlus), various empirical infiltration models (e.g., the effective leakage area model, the flow coefficient model) are available to simulate infiltration rates. To help users in selecting a proper infiltration model for modeling of the two-story Flexible Research Platform (FRP), the team evaluates the existing infiltration models in EnergyPlus based on field measurements from the FRP. The blower door and tracer gas decay tests were performed in the FRP. The blower door test result was used to estimate input parameters required in the infiltration models. The actual infiltration rates were estimated with the tracer gas decay test results.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

High-Temperature Oxidation Behavior of Wrought and Additive Manufactured H282 in Direct-Fired Supercritical CO2 Power Cycle Environments

Materials selection is a key concern for corrosion resistance in high temperature and pressure direct-fired supercritical CO2 power cycles. The effect of elevated pressure on corrosion resistance can be critical, as impurities within the supercritical fluid such as H2O and O2 can result in additional corrosion behaviors. Utilizing additive manufacturing (AM) methods for construction of power cycle components requiring both compact and complex designs could be advantageous. AM H282 produced by laser powder bed fusion was exposed to direct-fired conditions (95CO2 – 4H2O – 1 O2) at 750 °C at both atmospheric pressure and supercritical conditions (20 MPa) for up to 4,000 hours. Oxidation behavior, sub-surface carbide formation, and chromia scale volatilization was dependent upon AM preparation techniques and surface modifications. These results are discussed in terms of the potential compatibility issues that may arise when using AM alloys in high temperature regions of direct-fired sCO2 power cycles, particularly for thin-walled components.

Carney, Casey↗

DOE OSTI2023

A deep learning upscaling framework: Reactive transport and mineral precipitation in fracture-matrix systems

Pore-scale modeling has limited applicability at large scales due to its high computational cost. One common approach to upscale pore-scale models is the use of effective medium theories, which homogenize small-scale features in a porous structure and characterize the medium by macroscale properties (e.g., permeability) and equations (e.g., Darcy’s law). However, there are classes of physical processes for which effective medium approximations may become inaccurate, e.g., mineral precipitation and clogging during reactive transport. We have developed a deep learning upscaling framework, in which pore-scale modeling is directly employed in macroscale systems, without relying on effective medium approximations. The upscaling framework is first developed for general multiscale systems and then applied to modeling reactive transport with mineral precipitation in the altered layer in fracture-matrix structures. Solute transport from the fractures to the matrix is modeled as a wall boundary condition for the fractures, which, in turn, is predicted by recurrent neural networks using the concentration histories at the fracture-matrix boundary. Specifically, we consider a meter-scale fracture network embedded in sandstones, where the smallest feature is at the micron scale. Here the proposed framework allows us to span five orders of magnitude in length scales by capturing mineral precipitation in the altered layer of the rock matrix at the pore scale across the entire meter-scale fracture network.

42 ENGINEERING↗

DOE OSTI2020

Ferroelectricity in Si-Doped Hafnia: Probing Challenges in Absence of Screening Charges

The ability to develop ferroelectric materials using binary oxides is critical to enable novel low-power, high-density non-volatile memory and fast switching logic. The discovery of ferroelectricity in hafnia-based thin films, has focused the hopes of the community on this class of materials to overcome the existing problems of perovskite-based integrated ferroelectrics. However, both the control of ferroelectricity in doped-HfO2 and the direct characterization at the nanoscale of ferroelectric phenomena, are increasingly difficult to achieve. The main limitations are imposed by the inherent intertwining of ferroelectric and dielectric properties, the role of strain, interfaces and electric field-mediated phase, and polarization changes. In this work, using Si-doped HfO2 as a material system, we performed a correlative study with four scanning probe techniques for the local sensing of intrinsic ferroelectricity on the oxide surface. Putting each technique in perspective, we demonstrated that different origins of spatially resolved contrast can be obtained, thus highlighting possible crosstalk not originated by a genuine ferroelectric response. By leveraging the strength of each method, we showed how intrinsic processes in ultrathin dielectrics, i.e., electronic leakage, existence and generation of energy states, charge trapping (de-trapping) phenomena, and electrochemical effects, can influence the sensed response. We then proceeded to initiate hysteresis loops by means of tip-induced spectroscopic cycling (i.e., “wake-up”), thus observing the onset of oxide degradation processes associated with this step. Finally, direct piezoelectric effects were studied using the high pressure resulting from the probe’s confinement, noticing the absence of a net time-invariant piezo-generated charge. Our results are critical in providing a general framework of interpretation for multiple nanoscale processes impacting ferroelectricity in doped-hafnia and strategies for sensing it.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Compressible Rayleigh–Taylor instability subject to isochoric initial background state

The effect of compressibility on the single-mode Rayleigh–Taylor instability is examined using two (2D) and three-dimensional (3D) direct numerical simulations. To isolate compressibility from background stratification effects, this work employs a constant density profile on each side of the interface. The numerical simulations are performed at various Reynolds numbers using the gas kinetic method for static Mach numbers up to M = 0.4. The most important finding is that compressibility acting in isolation enhances the instability and perturbations grows faster with increasing Mach number, unlike previous results with background isothermal state, which show suppression of the instability at higher static Mach numbers. In addition, compressibility is also shown to increase the bubble-spike asymmetry. While the instability grows faster for the 3D case, the findings are qualitatively similar in 2D and 3D. Furthermore, the dynamical reasons underlying the effect of compressibility are elucidated by examining the evolution of vorticity and turbulent kinetic energy transport equations.

42 ENGINEERING↗

DOE OSTI2020

Chemical and physical transformations of carbon-based nanomaterials observed by liquid phase transmission electron microscopy

This article addresses recent advances in liquid phase transmission electron microscopy (LPTEM) for studying nanoscale synthetic processes of carbon-based materials that are independent of the electron beam—those driven by nonradiolytic chemical or thermal reactions. In particular, we focus on chemical/physical formations and the assembly of nanostructures composed of organic monomers/polymers, peptides/DNA, and biominerals. The synthesis of carbon-based nanomaterials generally only occurs at specific conditions, which cannot be mimicked by aqueous solution radiolysis. Carbon-based structures themselves are also acutely sensitive to the damaging effects of the irradiating beam, which make studying their synthesis using LPTEM a unique challenge that is possible when beam effects can be quantifi ed and mitigated. With new direct sensing, high frame rate cameras, and advances in liquid-cell holder designs, combined with a growing understanding of irradiation effects and proper experimental controls, microscopists have been able to make strides in observing traditionally problematic carbon-based materials under conditions where synthesis can be controlled, and imaged free from beam effects, or with beam effects quantified and accounted for. These materials systems and LPTEM experimental techniques are discussed, focusing on nonradiolytic chemical and physical transformations relevant to materials synthesis.

Parent, Lucas R.↗

DOE OSTI2025

Estimation of intensity, footprint, and capacity of surface urban heat islands using a direction-enhanced adaptive synchronous extraction (DEASE) method

Here, the surface urban heat island (SUHI) effect, assessed through remotely sensed land surface temperature (LST), remains a focal point in urban climate research. Conventional indicators like SUHI intensity (SUHII) and footprint (SUHIF) capture peak values and spatial extent but fail to account for the cumulative thermal load—a critical dimension reflecting the total heat exposure imposed by spatially continuous warming, which directly limits a holistic assessment of ecological and societal impacts of the SUHI effect. Therefore, this study introduces an indicator termed SUHI capacity (SUHIC), designed to quantify the aggregated SUHI effect by integrating the magnitude of the warming signal across all affected areas, thereby enabling a more comprehensive evaluation of urban thermal environments. Furthermore, a direction-enhanced adaptive synchronous extraction (DEASE) method is proposed for the quantification of SUHIC. This method can dynamically identify the optimal background reference area based on the urban-rural LST gradients in various directions within the city, without relying on predefined mathematical models as previously. The results from 102 European cities first confirm that the directional variations in urban-rural LST gradients, and the DEASE method can effectively capture these distinctions for the simultaneous estimation of SUHII, SUHIF, and SUHIC. Secondly, the spatial patterns of absolute SUHIC values show strong associations with those of SUHIF (R2>0.86), while its relative values (normalized by the area of urban) align more closely with SUHII (R2 > 0.64). More importantly, SUHIC can serve as a crucial reference for assessing the urban thermal signal when SUHII and SUHIF diverge. The proposed method and framework contribute to standardizing the quantification of the SUHI effect.

Indicator↗

DOE OSTI2021

Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO 2 and SnO via First-Principles Simulations

Tin metal oxides SnO x ( x = 1, 2) have gained interest as gas-sensing materials. For their applications as high-temperature sensors, however, a better understanding of their temperature dependence sensing responses is needed. Here, we comparatively quantify the temperature-dependent electronic band gaps and optical properties of SnO 2 and SnO using first-principles calculations. Without considering the temperature effect, SnO 2 and SnO are predicted to have direct and indirect band gaps of 2.18 and 1.66 eV, respectively, at the PBE + U -GGA level that we employed. The temperature effect on the electronic and optical properties is captured by taking account of the electron–phonon interaction. Band gap renormalization with temperature is calculated via the Allen–Heine–Cardona theory. For both oxides, we find a monotonic decrease in the electronic band gap such that renormalization at zero point (0 K) is ~–0.17 and ~–0.52 eV at 1000 K. These results are also analyzed by employing an analytical equation that helps characterize the band gap shift with temperature. In addition, the optical properties at finite temperatures are simulated using the frozen-phonon method that combines electron–phonon coupling with the momentum matrix. As temperature increases, the optical property spectra are smoothed because of the smearing effect, which diminishes optical constants at shorter wavelengths. Our results are of interest for high-temperature functional materials in applications of optical detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

In-plane uniaxial-strain tuning of superconductivity and charge-density wave in CsV 3 Sb 5

The kagome superconductor CsV 3 Sb 5 with exotic electronic properties has attracted substantial research interest, and the interplay between the superconductivity and the charge-density wave is crucial for understanding its unusual electronic ground state. In this work, we performed resistivity and AC magnetic susceptibility measurements on CsV 3 Sb 5 single crystals uniaxially-strained along [100] and [110] directions. We find that the uniaxial-strain tuning effect ofT c (dT c /dε) andT CDW (dT CDW /dε) are almost identical along these distinct high-symmetry directions. These findings suggest the in-plane uniaxial-strain-tuning ofT c andT CDW in CsV 3 Sb 5 are dominated by associatedc-axis strain, whereas the response to purely in-plane strains is likely small.

Physics↗