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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

TH-AB-BRA-10: The Physics of Interface Effects for Radiation Treatments in a MRI-Linac: A Monte Carlo Study

Purpose: To investigate and explain the interface effects for clinically relevant materials being irradiated in the presence of a 1.5 T transverse magnetic field. Methods: Interface effects were investigated using Geant4.10.1 both with (B-On) and without (B-Off) a magnetic field for an Elekta MRI-Linac. A slab of thickness 8 cm, representing inhomogeneity, was placed at a depth of 4 cm in a 20×20×20 cm water phantom. Backscattered electron fluence was calculated through a 20×20 cm plane aligned with the surface of the inhomogeneity. Inhomogeneities investigated were lung, bone, aluminum, titanium, stainless steel, and dental filling. A photon beam with field size of 2×2 cm at the isocenter and SAD of 143.5 cm was generated from a point source with energy distribution sampled from a histogram representing the true Elekta MRI-Linac photon spectrum. Results: In the B-On case, if the heterogeneity is a low Z{sub eff} material, such as lung, the backscattered electron fluence is increased considerably, i.e. by 54 %, and the corresponding dose is expected to be higher near the interface compared to the B-Off case. On the contrary, if the heterogeneity is a high Z{sub eff} material then the backscattered electron fluence is reduced in the B-On electron fluence is reduced in the B-On case. This reduction leads to a lower dose deposition at the interface compared to the B-Off case. Conclusion: The reduction in dose at the interface, in the B-On case, is directly related to the reduction in backscattered electron fluence. The reduction in backscattered electron fluence occurs due to two different reasons. First, the electron energy spectrum hitting the interface is changed for the B-On case which changes the electron scattering probability. Second, some electrons that are looping under the influence of the magnetic field are captured by the higher density side of the interface and no longer contribute to the backscattered electron stream. Funding support for this study was provided by ElektaTM.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Role of interfaces on the mechanical response of accumulative roll bonded nanometallic laminates investigated via dislocation dynamics simulations

Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material certification. To this end, this work proposes a novel discrete dislocation dynamics-based model for dislocation interface interactions tracking the fate of residual dislocation on interfaces. This new approach is used to predict the impact of dislocation/interface reactions on the overall mechanical behavior of accumulative roll bonded nanometallic laminates. The framework considers the dynamic evolution of the interface concurrent with a large network of dislocations, thus, accounting for the local short and long range effects of the dislocations under the external boundary conditions. Specifically, this study focuses on two-phase Fe/Cu nanometallic laminates, and investigates the role of the underlying elastic and plastic contrast of the Fe and the Cu layers on the composite response of the material. Moreover, the role of initial microstructures, resulting from processing is also investigated. Subsequently, the model is used to examine the effect of layer thickness and interface orientation relationship on the residual stresses of the relaxed microstructure. The associated mechanical response of these laminates are compared when loaded under normal direction compression, as well as shear compression. Finally, this work predicts a dominant effect of the layer thickness, as compared to the interface orientation relationship, on the macroscopic response and on the residual stresses of these nanolaminates, while the local dislocation transmission propensity through the interface is significantly influenced by the corresponding orientation relationship.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interface potentials inside solid-state batteries: Origins and implications

Interface resistance has become a significant bottleneck for solid-state batteries (SSBs). Most studies of interface resistance have focused on extrinsic mechanisms such as interface reactions and imperfect contact between electrodes and solid electrolytes. Interface potentials are an important intrinsic mechanism that is often ignored. Here, we highlight Kelvin probe force microscopy (KPFM) as a tool to image the local potential at interfaces inside SSBs, examining the existing literature and discussing challenges in interpretation. Drawing analogies with electron transport in metal/semiconductor interfaces, we showcase a formalism that predicts intrinsic ionic resistance based on the properties of the contacting phases, and we emphasize that future battery designs should start from material pairs with low intrinsic resistance. Here, we conclude by outlining future directions in the study of interface potentials through both theory and experiment.

25 ENERGY STORAGE↗
DOE OSTI2015

Nanoparticle Assemblies at Fluid Interfaces

A systematic study of the structure and dynamics of nanoparticles (NP) and NP-surfactants was performed. The ligands attached to both the NPs and NP-surfactants dictate the manner in which the nanoscopic materials assemble at fluid interfaces. Studies have shown that a single layer of the nanoscpic materials form at the interface to reduce the interactions between the two immiscible fluids. The shape of the NP is, also, important, where for spherical particles, a disordered, liquid-like monolayer forms, and, for nanorods, ordered domains at the interface is found and, if the monolayers are compressed, the orientation of the nanorods with respect to the interface can change. By associating end-functionalized polymers to the NPs assembled at the interface, NP-surfactants are formed that increase the energetic gain in segregating each NP at the interface which allows the NP-surfactants to jam at the interface when compressed. This has opened the possibility of structuring the two liquids by freezing in shape changes of the liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Understanding and Design of Polymer Device Interfaces

The research performed under grant DE-FG02-04ER46165 between May 2008 and April 2011 focused on the understanding and control of interfaces of organic semiconductors in general, and polymer interfaces more specifically. This work was a joined effort by three experimentalists and a theoretician. Emphasis was placed on the determination of the electronic structure of these interfaces, i.e. the relative energy position of molecular levels across these interfaces. From these electronic structures depend the injection, extraction and transport of charge carriers into, from and across, respectively, all (opto)electronic devices made of these semiconductors. A significant fraction of our work focused on ways to modify and optimize interfaces, for example via chemical doping of the semiconductors to reduce interface energy barriers or via deposition of ultra-thin work function-reducing polymer or self-assembled monolayers of dipolar molecules. Another significant fraction of our work was devoted to exploring alternate and unconventional interface formation methods, in particular the soft-contact lamination of both metal contacts and polymer overlayers on top of polymer films. These methods allowed us to better understand the impact of hot metal atom evaporation on a soft organic surface, as well as the key mechanisms that control the energetics of polymer/polymer heterojunctions. Finally, a significant fraction of the research was directed to understanding the electronic structure of buried polymer heterojunctions, in particular within donor/acceptor blends of interest in organic photovoltaic applications. The work supported by this grant resulted in 17 publications in some of the best peer-reviewed journals of the field, as well as numerous presentations at US and international conferences.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrical Transport Interplay with Charge Density Waves, Magnetization, and Disorder Tuned by 2D van der Waals Interface Modification via Elemental Intercalation and Substitution in ZrTe 3 , 2H-TaS 2 , and Cr 2 Si 2 Te 6 Crystals

Electrical transport in 2D materials exhibits unique behaviors due to reduced dimensionality, broken symmetries, and quantum confinement. It serves as both a sensitive probe for the emergence of coherent electronic phases and a tool to actively manipulate many-body correlated states. Exploring their interplay and interdependence is crucial but remains underexplored. This review integratively cross-examines the atomic and electronic structures and transport properties of van der Waals-layered crystals ZrTe 3 , 2H-TaS 2 , and Cr 2 Si 2 Te 6 , providing a comprehensive understanding and uncovering new discoveries and insights. A common observation from these crystals is that modifying the atomic and electronic interface structures of 2D van der Waals interfaces using heteroatoms significantly influences the emergence and stability of coherent phases, as well as phase-sensitive transport responses. In ZrTe 3 , substitution and intercalation with Se, Hf, Cu, or Ni at the 2D vdW interface alter phonon–electron coupling, valence states, and the quasi-1D interface Fermi band, affecting the onset of CDW and SC, manifested as resistance upturns and zero-resistance states. We conclude here that these phenomena originate from dopant-induced variations in the lattice spacing of the quasi-1D Te chains of the 2D vdW interface, and propose an unconventional superconducting mechanism driven by valence fluctuations at the van Hove singularity, arising from quasi-1D lattice vibrations. Short-range in-plane electronic heterostructures at the vdW interface of Cr 2 Si 2 Te 6 result in a narrowed band gap. The sharp increase in in-plane resistance is found to be linked to the emergence and development of out-of-plane ferromagnetism. The insertion of 2D magnetic layers such as Mn, Fe, and Co into the vdW gap of 2H-TaS 2 induces anisotropic magnetism and associated transport responses to magnetic transitions. Overall, 2D vdW interface modification offers control over collective electronic behavior, transport properties, and their interplays, advancing fundamental science and nanoelectronic devices.

2D van der Waals interfaces↗
DOE OSTI2016

Electrical Transport Anisotropy Controlled by Oxygen Vacancy Concentration in (111) LaAlO 3 /SrTiO 3 Interface Structures

The two dimensional conducting gas that forms at the interface between the two insulators LaAlO 3 (LAO) and SrTiO 3 (STO)1, 2 has garnered a lot of attention due to wide variety of physical phenomena that it exhibits, including strong spin–orbit coupling,3, 4 superconductivity,5-8 magnetism,7-12 and localization effects,13 among others. From the earliest studies,1 it has been well established that the conditions during film growth or the post-growth treatment of samples can have a substantial effect on the properties of the interface. In particular, the amount of oxygen vacancies introduced during growth or through post-growth treatment can change the conductance of the LAO/STO interface by orders of magnitude.2, 13-17 Experiments on bulk STO18 samples and STO films19 indicate that the enhanced conduction induced by oxygen vacancies is associated with defect states introduced in the band gap of the STO at the interface, adding donor levels close to the STO conduction band edge, and acceptor levels near the valence band.18, 19 All of these earlier studies were performed on samples grown in the (001) crystal orientation. Here we report studies of the effects of various post-growth treatments on the transport properties of (111) oriented LAO/STO interface structures, which have been shown to exhibit a strong anisotropy of their properties along different crystal directions.20 As with the (001) samples, we find that the presence of oxygen vacancies increases the conductance of the interface, but at the same time also substantially decreases the anisotropy. This suggests that the defect states introduced by oxygen vacancies contribute isotropically to charge transport, partially masking the strongly anisotropic contribution of the intrinsic bands. In addition, our work shows that one can reversibly tune the transport properties of LAO/STO interface samples by applying appropriate post-growth treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterizing the Geometry and Quantifying the Impact of Nanoscopic Electrocatalyst/Semiconductor Interfaces under Solar Water Splitting Conditions

The materials that are receiving the most attention in photoelectrochemical water splitting are metallic nanoparticle electrocatalysts (np-EC) attached to the surface of a semiconductor (SC) light absorber. In these multicomponent systems, the interface between the semiconductor and electrocatalysts critically affects performance. However, the np-EC/SC interface remains poorly understood as it is complex on atomic scales, dynamic under reaction conditions, and inaccessible to direct experimental probes. This contribution sheds light on how the electrocatalyst/semiconductor interface evolves under reaction conditions by investigating the behavior of nickel electrocatalysts (as nanoparticles and films) deposited on silicon semiconductors. Rigorous electrochemical experiments, interfacial atomistic characterization, and computational modeling are combined to demonstrate critical links between the atomistic features of the interface and the overall performance. It is shown that electrolyte-induced atomistic changes to the interface lead to (1) modulation of the charge carrier fluxes and a dramatic decrease in the electron/hole recombination rates and (2) a change in the barrier height of the interface. Additionally, the critical roles of nonidealities and electrocatalyst coverage due to interfacial geometry are explored. Each of these factors must be considered to optimize the design of metal/semiconductor interfaces which are broadly applicable to photoelectrocatalysis and photovoltaic research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interface conformal anomalies

We consider two d ≥ 2 conformal field theories (CFTs) glued together along a codimension one conformal interface. The conformal anomaly of such a system contains both bulk and interface contributions. In a curved-space setup, we compute the heat kernel coefficients and interface central charges in free theories. The results are consistent with the known boundary CFT data via the folding trick. In d = 4, two interface invariants generally allowed as anomalies turn out to have vanishing interface charges. These missing invariants are constructed from components with odd parity with respect to flipping the orientation of the defect. We conjecture that all invariants constructed from components with odd parity may have vanishing coefficient for symmetric interfaces, even in the case of interacting interface CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

On the Ionization and Ion Transmission Efficiencies of Different ESI-MS Interfaces

It is well known that the achievable sensitivity of electrospray ionization mass spectrometry (ESI-MS) is largely determined by the ionization efficiency in the ESI source and ion transmission efficiency through the ESI-MS interface. In this report we systematically study the ion transmission and ionization efficiencies in different ESI-MS interface configurations. The configurations under investigation include a single emitter/single inlet capillary, single emitter/multi-inlet capillary, and a subambient pressure ionization with nanoelectrospray (SPIN) MS interfaces with a single emitter and an emitter array, respectively. We present an effective method to evaluate the overall ion utilization efficiency of an ESI-MS interface by measuring the total gas phase ion current transmitted through the interface and correlating it to the observed ion abundance measured in the corresponding mass spectrum. Our experimental results suggest that the overall ion utilization efficiency in the SPIN-MS interface configurations is better than that in the inlet capillary based ESI-MS interface configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Microstructural Characterization of the U-9.1Mo Fuel/AA6061 Cladding Interface in Friction-Bonded Monolithic Fuel Plates Irradiated in the RERTR-6 Experiment

Low-enrichment (U-235 < 20%) U-Mo monolithic fuel is being developed for use in research and test reactors. The earliest design for this fuel that was investigated via reactor testing was comprised of a nominally U-10Mo fuel foil encased in AA6061 (Al-6061) cladding. For a fuel design to be deemed adequate for final use in a reactor, it must maintain dimensional stability and retain fission products throughout irradiation, which means that there must be good integrity at the fuel foil/cladding interface. To investigate the nature of the fuel/cladding interface for this fuel type after irradiation, fuel plates that were tested in INL's Advanced Test Reactor (ATR) were subsequently characterized using optical metallography, scanning electron microscopy, and transmission electron microscopy. Results of this characterization showed that the fuel/cladding interaction layers present at the U-Mo fuel/AA6061 cladding interface after fabrication became amorphous during irradiation. Up to two main interaction layers, based on composition, could be found at the fuel/cladding interface, depending on location. After irradiation, an Al-rich layer contained very few fission gas bubbles, but did exhibit Xe enrichment near the AA6061 cladding interface. Another layer, which contained more Si, had more observable fission gas bubbles. Adjacent to the AA6061 cladding were Mg-rich precipitates, which was in close proximity to the region where Xe is observed to be enriched. In samples produced using a focused ion beam at the interaction zone/AA6061 cladding interface were possible indications of porosity/debonding, which suggested that the interface in this location is relatively weak.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

A level-set immersed boundary method for reactive transport in complex topologies with moving interfaces

A simulation framework based on the level-set and the immersed boundary methods (LS-IBM) has been developed for reactive transport problems in porous media involving a moving solid-fluid interface. The interface movement due to surface reactions is tracked by the level-set method, while the immersed boundary method captures the momentum and mass transport at the interface. The proposed method is capable of accurately modeling transport near evolving boundaries in Cartesian grids. The framework formulation guarantees second order accuracy in space. Since the interface velocity is only defined at the moving boundary, an interface velocity propagation method is also proposed. The method can be applied to other moving interface problems of the “Stefan” type. Here, we validate the proposed LS-IBM both for flow and transport close to an immersed object with reactive boundaries as well as for crystal growth. Lastly, the proposed method provides a powerful tool to model more realistic problems involving moving reactive interfaces in complex domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗
DOE OSTI2021

Screw dislocation impingement and slip transfer at fcc-bcc semicoherent interfaces

Understanding of dislocation-interface interactions at the atomistic level could provide useful insights into the mechanisms behind slip transfer, a key information for higher length-scale formulations. Here, a systematic study of screw dislocation impingement on both Fe/Al and Fe/Cu interfaces with Kurdjumov-Sachs orientation relationship has been carried out using atomistic simulations. For the “strong” Fe/Al interface, there is appreciable dislocation delocalization, in which the change in dislocation content provided by Nye tensor analysis. Interestingly, the delocalization is significant enough that large simulation cells must be employed in order to avoid boundary effects. When the impinging dislocations are far away from the boundaries, the large accumulation of shear strains nearby the impinging dislocations at the interface causes dislocation nucleation/emission at these places. While for the “weak” Fe/Cu interface, the dislocation delocalization at the interface is notably long-range, extending more than 20 nm away from where the initial dislocations entered the interface.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures

The in-plane heterostructures composed of graphene and hexagonal boron nitride (G/BN), as the first kind of two-dimensional metal/semiconductor heterostructures of one-atom thickness, are attractive for both fundamental low-dimensional physics and nanoscale devices because of the tailorable electronic properties. The atomic structures and electronic properties of interfaces in lateral G/BN heterostructures are investigated by first-principles calculations. The symmetric armchair interfaces have a similar formation energy but a larger band gap compared with the nonsymmetric interfaces. G/BN heterostructures with zigzag-type interfaces constructed under the guide of Clar’s rule are found to possess a lower formation energy than those with abrupt interfaces and open a finite band gap. In addition to the zigzag and armchair interfaces, other misorientated interfaces with pentagon and heptagon rings are also stable with low formation energies of 4.4–6.8 eV/nm. These theoretical results are important to clarify the correlation between atomic structures and electronic properties of in-plane G/BN heterostructures and establish a fundamental picture for further theoretical studies and device design.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends between each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations

Titanium carbide is used as a primary component in coating materials, thin films for electronic devices, and composites. Here, the structure of coherent and semicoherent interfaces formed between close-packed TiC (111) and Ti (0001) is investigated in classical molecular dynamics simulations. The forces on the atoms in the simulations are determined using a newly developed TiC potential under the framework of the third-generation charge optimized many-body (COMB 3 ) suite of potentials. The work of adhesion energies for the coherent interfaces is calculated and compared with the predictions of density functional theory calculations. In the case of relaxed semicoherent interfaces, a two-dimensional (2D) misfit dislocation network is predicted to form that separates the interface into different regions in which the positions of the atoms are similar to the positions at the corresponding coherent interfaces. After the interface is annealed at an elevated temperature, the climb of edge dislocations is activated which modifies the 2D misfit dislocation network and increases the work of adhesion. These findings can be used as inputs for sequential larger simulation models to understand and predict the macroscopic properties of TiC/Ti interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Regenerative Solid Interfaces Enhance High-Performance All- Solid-State Lithium Batteries

All-solid-state Lithium batteries (ASSLBs) have gained widespread attention in recent years. However, their performance is still largely limited by the poor transport properties and stability of the solid-solid interfaces (SSIs). In this study, we report a new strategy for creating a reversible interface with good conductivity and self-adaptive mechanical properties for high-performance all-solid-state lithium batteries (ASSLBs). The interface is formed in situ from nanosized lithium iodide (LiI), a component of the solid-state electrolyte (SSE), which flows plastically along the SSE interfaces under high pressure due to its high ductility. Moreover, LiI segregates and enriches along the Li/SSE interfaces, reversibly enhancing Li plating/stripping due to its lithophilicity and high ionic conductivity. This dynamic LiI interface enables stable operation of metallic Li anode (>1000 h) at high current densities and elevated temperatures, and long-term cycling of all-solid-state Li-sulfur batteries (>250 cycles) with high sulfur utilization rate (>1400 mAh g-1) and areal capacity (>2 mAh cm-2). This study reveals a unique role of LiI in building robust SSIs and provides new insights into the design of novel SSEs and interfaces for high-performance ASSLBs.

Yu, Zhaoxin↗