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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Maintaining a Flat Li Surface during the Li Stripping Process via Interface Design

Electroplating has been the main focus in mitigating the dendrite growth on the Li-metal electrode; however, the stripping process is equally critical, since the nonsmooth Li surface during stripping will lead to nonuniform local current density, planting the seeds for dendrite growth. In this paper, density functional theory (DFT) and kinetic Monte Carlo (KMC) techniques were combined to investigate the vacancy evolution in Li interfaced with different solid–electrolyte interphase (SEI) materials. It was found that the lithiophilic interface, such as Li/Li 2 O, repels vacancies into the bulk Li, so Li atoms can quickly fill the Li vacancies near the Li/Li 2 O interface and maintain a smooth Li surface. In contrast, the lithiophobic interface, such as Li/LiF, traps Li vacancies toward the interface, and the accumulated Li vacancies form voids and roughen the surface. The predicted critical stripping current density, below which a smooth Li surface will be maintained, is therefore much faster at the lithiophilic interface than that at the lithiophobic interface. It was further revealed that the lithiophilicity at different SEI or coating materials can be ranked as Li/Li 2 O > Li/LiPON > Li/Li 2 CO 3 > Li/LiF based on the calculated interfacial adhesion and accumulation of electron density at the interface. Furthermore, this suggests that interface and coating design at nanoscale can be effective for maintaining a smooth Li surface during the stripping process, solving another challenge to achieving a dendrite-free Li-metal electrode in both liquid and solid electrolytes.

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

Impact of thermodynamic fluctuations and pattern size on the nucleation behavior during area selective deposition

In this work, the authors explore the impact that thermodynamic fluctuations have on the spontaneous appearance of defects during area selective deposition on patterned surfaces that are fully covered by adsorbates under local thermodynamic equilibrium, such as self-assembled monolayers. By using a simple lattice gas model for the adsorbed monolayer, the authors were able to track the spontaneous formation of defects in the monolayer as a function of the pattern width. The results indicate that, for pattern widths of the order of tens of nanometers, roughening effects at the pattern edge can be the leading source for the spontaneous appearance of nucleation defects. This leads to an enhancement of the density of defects that can be up to three orders of magnitude higher than those expected in uniform (not patterned) surfaces. The model also predicts a density of defects that is inversely proportional to the pattern width. Finally, if the dynamic nucleation of defects during area selective deposition is driven by thermodynamic fluctuations, the model predicts that the nucleation rate should be proportional to the total precursor fluency and independent of purge times. Moreover, a tight confinement of the monolayer through a high quality smooth interface in the patterned substrate and strong cohesive interactions between adsorbates should each contribute to a reduction of the overall defect density.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanical behavior of a composite interface: Calcium-silicate-hydrates

The generalized stacking fault (GSF) is a conceptual procedure historically used to assess shear behavior of defect-free crystalline structures through molecular dynamics or density functional theory simulations. We apply the GSF technique to the spatially and chemically complex quasi-layered structure of calcium-silicate-hydrates (C-S-H), the fundamental nanoscale binder within cementitious materials. A failure plane is enforced to calculate the shear traction-displacement response along a composite interface containing highly confined water molecules, hydroxyl groups, and calcium ions. GSF simulations are compared with affine (homogeneous) shear simulations, which allow strain to localize naturally in response to the local atomic environment. Comparison of strength and deformation behavior for the two loading methods shows the composite interface controls bulk shear deformation. Both models indicate the maximum shear strength of C-S-H exhibits a normal-stress dependency typical of cohesive-frictional materials. These findings suggest the applicability of GSF techniques to inhomogeneous structures and bonding environments, including other layered systems such as biological materials containing organic and inorganic interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mapping of axial strain in InAs/InSb heterostructured nanowires

The article presents a mapping of the residual strain along the axis of InAs/InSb heterostructured nanowires. Using confocal Raman measurements, we observe a gradual shift in the transverse optical phonon mode along the axis of these nanowires. We attribute the observed shift to a residual strain arising from the InAs/InSb lattice mismatch. We find that the strain is maximum at the interface and then monotonically relaxes towards the tip of the nanowires. We also analyze the crystal structure of the InSb segment through selected area electron diffraction measurements and electron diffraction tomography on individual nanowires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Comparison of gate dielectric plasma damage from plasma-enhanced atomic layer deposited and magnetron sputtered TiN metal gates

Fully depleted silicon-on-insulator transistors were fabricated using two different metal gate deposition mechanisms to compare plasma damage effects on gate oxide quality. Devices fabricated with both plasma-enhanced atomic-layer-deposited (PE-ALD) TiN gates and magnetron plasma sputtered TiN gates showed very good electrostatics and short-channel characteristics. However, the gate oxide quality was markedly better for PE-ALD TiN. A significant reduction in interface state density was inferred from capacitance-voltage measurements as well as a 1200× reduction in gate leakage current. A high-power magnetron plasma source produces a much higher energetic ion and vacuum ultra-violet (VUV) photon flux to the wafer compared to a low-power inductively coupled PE-ALD source. The ion and VUV photons produce defect states in the bulk of the gate oxide as well as at the oxide-silicon interface, causing higher leakage and potential reliability degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An interface stabilized perovskite solar cell with high stabilized efficiency and low voltage loss

Stabilization of the crystal phase of inorganic/organic lead halide perovskites is critical for their high performance optoelectronic devices. However, due to the highly ionic nature of perovskite crystals, even phase stabilized polycrystalline perovskites can undergo undesirable phase transitions when exposed to a destabilizing environment. While various surface passivating agents have been developed to improve the device performance of perovskite solar cells, conventional deposition methods using a protic polar solvent, mainly isopropyl alcohol (IPA), results in a destabilization of the underlying perovskite layer and an undesirable degradation of device properties. We demonstrate the hidden role of IPA in surface treatments and develop a strategy in which the passivating agent is deposited without destabilizing the high quality perovskite underlayer. This strategy maximizes and stabilizes device performance by suppressing the formation of the perovskite δ-phase and amorphous phase during surface treatment, which is observed using conventional methods. Our strategy also effectively passivates surface and grain boundary defects, minimizing non-radiative recombination sites, and preventing carrier quenching at the perovskite interface. This results in an open-circuit-voltage loss of only ~340 mV, a champion device with a power conversion efficiency of 23.4% from a reverse current–voltage scan, a device with a record certified stabilized PCE of 22.6%, and enhanced operational stability. In addition, our perovskite solar cell exhibits an electroluminescence external quantum efficiency up to 8.9%.

14 SOLAR ENERGY↗
DOE OSTI2018

Switching of Coercivity Process in MnBi Alloys

MnBi-based alloys represent an interesting choice for developing rare earth-free permanent magnets due to the high magnetocrystalline anisotropy of their characteristic low-temperature intermetallic phase (LTIP) with hexagonal structure. In this work, we discuss the switching of coercivity mechanism in MnBi alloys by modulation of their phase distribution and microstructure. As-cast MnBi alloys obtained by suction-casting technique exhibited LTIP interspersed within Bi- and Mn-rich areas. A noticeable coercivity field of 282 kA/m was observed. The coercivity mechanism for this alloy was explained in terms of the nucleation of reverse domains after saturation, by means of the Kronmüller equation, which incorporates the detrimental effect of microstructure defects through fitting parameters associated to reduced intrinsic magnetic properties at grain size boundaries, interfaces, and local demagnetizing fields. Subsequent annealing at 583 K for 24 h produced a marked reduction of coercivity (down to 16 kA/m), reflecting a switching of coercivity process from nucleation to pinning of domain walls. The key microstructural feature determining this variation is the formation/suppression of Bi-rich areas, which promotes the nucleation and growth of the initial MnBi intermetallic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Surprisingly high irradiation-induced defect mobility in Fe 3 O 4 as revealed through in situ transmission electron microscopy

Radiation-induced defects are expected to change the corrosion kinetics when a material is exposed to a corrosive environment. Characterization of the defects forming under irradiation and their ability to move/diffuse is therefore key to understanding how they impact the corrosion kinetics and possibly mechanisms. For that matter, Fe/Fe 3 O 4 interfaces were irradiated using 1 MeV Kr 2+ at temperatures of 273 K (25 °C), 573 K (300 °C) and 773 K (500 °C) to a maximum dose of 10 dpa (as measured in the Fe matrix) in situ in a transmission electron microscope. The evolution of the microstructure was followed as a function of the dose and temperature. The formation of defects was followed in the metal and the oxide as well as at the metal/oxide interface and characterized in terms of size and density. Additionally, the dynamic observation of the spatial distribution of the defects allowed for a qualitative assessment of the mobility of defects in the oxide as a function of temperature, revealing evidence for enhanced mobility even more so than in the Fe matrix. Mechanisms of induced defect mobility in the spinel are discussed to account for the observations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Towards nanoscale electrical measurements in liquid by advanced KPFM techniques: a review

Fundamental mechanisms of energy storage, corrosion, sensing, and multiple biological functionalities are directly coupled to electrical processes and ionic dynamics at solid–liquid interfaces. In many cases, these processes are spatially inhomogeneous taking place at grain boundaries, step edges, point defects, ion channels, etc and possess complex time and voltage dependent dynamics. This necessitates time-resolved and real-space probing of these phenomena. In this review, we discuss the applications of force-sensitive voltage modulated scanning probe microscopy (SPM) for probing electrical phenomena at solid–liquid interfaces. We first describe the working principles behind electrostatic and Kelvin probe force microscopies (EFM & KPFM) at the gas–solid interface, review the state of the art in advanced KPFM methods and developments to (i) overcome limitations of classical KPFM, (ii) expand the information accessible from KPFM, and (iii) extend KPFM operation to liquid environments. We briefly discuss the theoretical framework of electrical double layer (EDL) forces and dynamics, the implications and breakdown of classical EDL models for highly charged interfaces or under high ion concentrations, and describe recent modifications of the classical EDL theory relevant for understanding nanoscale electrical measurements at the solid–liquid interface. We further review the latest achievements in mapping surface charge, dielectric constants, and electrodynamic and electrochemical processes in liquids. Lastly, we outline the key challenges and opportunities that exist in the field of nanoscale electrical measurements in liquid as well as providing a roadmap for the future development of liquid KPFM.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The growth of GaSb/Al{sub 0.33}Ga{sub 0.67}Sb MQW on n-Silicon (1 0 0) with Al{sub 0.66}Ga{sub 0.34}Sb/AlSb SPS layers

Highlights: • GaSb/Al{sub 0.33}GaSb MQW layer was grown on Si (1 0 0) by MBE. • The effect of miscut angle of Si substrate was studied. • A lot of twins were removed by Al{sub 0.66}Ga{sub 0.34}Sb/AlSb SPS layers. • Good quality of GaSb/Al{sub 0.33}Ga{sub 0.67}Sb MQW layers were proved by PL spectra. • Optimum growth temperature of the AlSb buffer layer was studied. - Abstract: GaSb/Al{sub 0.33}Ga{sub 0.67}Sb multi-quantum well (MQW) film on n-Si (1 0 0) substrates is grown by molecular beam epitaxy. The effects of a miscut angle of the Si substrate (0°, 5°, and 7°) on the properties of an AlSb layer were also studied. The suppression of the anti-phase domains (APD) was observed at a miscut angle of 5° on Si (1 0 0). It was found that the growth temperature in the range of 510–670 °C affects the quality of AlSb layers on Si. Low root-mean-square surface (RMS) roughness values of 3–5 nm were measured by atomic force microscopy at growth temperatures ranging from 550 °C to 630 °C. In addition, Al{sub 0.66}Ga{sub 0.34}Sb/AlSb short period superlattice (SPS) layers were used to overcome problems associated with a large lattice mismatch. The RMS values of samples with a SPS were partially measured at approximately ∼1 nm, showing a larger APD surface area than samples without a SPS layer. Bright-field cross-sectional transmission electron microscopy images of the GaSb/Al{sub 0.33}Ga{sub 0.67}Sb MQW, the AlSb buffer layer and the Al{sub 0.66}Ga{sub 0.34}Sb/AlSb SPS layers show that numerous twins from the AlSb/Si interface were removed by the AlSb buffer layer and the Al{sub 0.66}Ga{sub 0.34}Sb/AlSb SPS. The GaSb/Al{sub 0.33}Ga{sub 0.67}Sb MQW PL spectra were obtained at 300 K and 10 K with a fixed excitation power of 103 mW. Emission peaks appeared at 1758 nm and 1620 nm, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modeling the interface of platinum and α-quartz(001): Implications for sintering

We present a first-principles study which aims to understand the metal–support interaction of platinum nanoparticles on α-quartz(001) and, more generally, silica. The thermodynamic stability of the α-quartz(001) surface and its interface with Pt(111) are investigated as a function of temperature and partial pressure of H 2 O and O 2 . Potential defects in the α-quartz(001) surface as well as the adsorption energies of the Pt atom are also studied. This allows us to draw conclusions concerning nanoparticle shape and the resistance toward particle migration based on the interface free energies. We find that, as for the clean α-quartz(001) surface, a dry, reconstructed interface is expected at temperatures that are high but within experimentally relevant ranges. On an ideal, dry, reconstructed surface, particle migration is predicted to be a fast sintering mechanism. On real surfaces, defects may locally prevent reconstruction and act as anchoring points. Finally, the energetics of the adsorption of platinum atoms on α-quartz(001) do not support surface-mediated single-atom migration as a viable path for sintering on the investigated surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Valence and conduction band offsets at low-k a-SiO{sub x}C{sub y}:H/a-SiC{sub x}N{sub y}:H interfaces

In order to understand the fundamental electrical leakage and reliability failure mechanisms in nano-electronic low-k dielectric/metal interconnect structures, we have utilized x-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy to determine the valence and conduction band offsets present at interfaces between non-porous and porous low-k a-SiO{sub x}C{sub y}:H interlayer dielectrics and a-SiC{sub x}N{sub y}:H metal capping layers. The valence band offset for such interfaces was determined to be 2.7±0.2 eV and weakly dependent on the a-SiOC:H porosity. The corresponding conduction band offset was determined to be 2.1±0.2 eV. The large band offsets indicate that intra metal layer leakage is likely dominated by defects and trap states in the a-SiOC:H and a-SiCN:H dielectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Charge transfer and optical properties of wurtzite-type ZnS/(CdS/ZnS){sub n} (n = 2, 4, 8) superlattices

Graphical abstract: (a) Normalized temperature-dependent PL spectra of ZnS/(CdS/ZnS){sub 4} superlattices from 5 to 300 K and (b) schematic of charge transfer at CdS/ZnS interface. - Highlights: • Wurtzite ZnS/(CdS/ZnS){sub n} superlattices were prepared at 100 °C by pulsed laser deposition. • Surface phonon of ZnS and multiple phonons modes of ZnS and CdS were observed. • The charge transfer of electrons from CdS electron to ZnS holes by excitation energy was found. - Abstract: ZnS/(CdS/ZnS){sub n} (n = 2, 4, 8) superlattices were deposited on sapphire substrate by pulsed laser deposition (PLD) with alternate cadmium sulfide (CdS) and zinc sulfide (ZnS) crystals at 100 °C. The prepared samples with an average thickness of ∼30 nm for ZnS layer and ∼60 nm for CdS layer have a wurtzite-type structure. Surface phonon of ZnS and multiple phonons modes for ZnS and CdS were observed from Raman spectra. PL spectra show a strong green emission at ∼496 nm, two weak emission bands at ∼400 and ∼577 nm, where the emission band at 400 nm was attributed to the recombination of surface defects states to valence, the emission band at 577 nm as the recombination of Cd{sub i}–V{sub Cd} centers, and the strong emission at ∼496 nm is from the charge transfer of electrons from CdS electron to ZnS holes by excitation energy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Formation and stability of long basal-prismatic facets in Mg

Long BP facets bounding {101¯2} 1¯011 twins in Mg ( ≥ 4nm) have been observed experimentally. However, the formation of these long BP facets has not been studied and their contribution/role to the twin growth remains unclear. We observed a long straight BP facet (27 nm) using high-resolution transmission electron microscopy (HRTEM) and investigated its formation, stability, and mobility by atomistic simulations. Experimentally, a serrated twin interface containing short CTBs and short BP facets near a (101¯2) twin tip is observed to transform under the effects of the electron beam into a long straight semi-coherent BP facet that contains disclination dipoles. Molecular dynamics (MD) simulations of the relaxation of a 3D twin domain reveals another process whereby a long partially-relaxed BP interface forms and contains an I 2 stacking fault. A comparison between the energy of these configurations as obtained by atomistic simulations suggests that these transformations occur in two steps: (1) serrated interfaces composed of coherent BP segments with lengths less than 2 nm combine and form a long and straight coherent BP facets and (2) these long coherent BP facets quickly transform into relaxed ones with misfit defects. Importantly, it is found that long BP facets are relatively immobile, and upon reloading, decay into more mobile serrated interfaces prior to migrating. Here, the work presented suggests that the atomistic configurations of BP facets during twin growth processes differ significantly from relaxed BP interfaces that would be observed by TEM.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Damage initiation and evolution in Al-Si layered microstructures under shock loading conditions at atomic scales

Designing materials with microstructural features like multiphase interfaces have shown significant promise for usage in the next generation defense and nuclear applications. The dynamic response of these interfaces in extreme environments is observed to vary with the deformability of individual phases, which could subsequently alter the favored damage nucleation sites related to spall failure. Here, we investigate the role of spacing of interfaces in a nanocrystalline layered Aluminum-Silicon system on the shock wave propagation behavior, and microstructural and defect evolution using classical molecular dynamics simulations. The simulations are carried out with different hypothetical Al/Si microstructures including variations in the distribution of Si grains as layers in a nanocrystalline Al matrix. The molecular dynamics simulations suggest that spall failure is preferentially initiated at Al/Si interfaces. In addition, for the same system volume and same concentration of Si, a higher number of layers is marked by an increase in shock wave velocity and reduced resistance to spall failure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. In conclusion, it will help to tackle future materials discovery problems in clean energy and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

DE-NE0000533 2015 final report

The objective of this work was to explore the development of advanced metal/ceramic composites with greatly improved radiation tolerance and stability above 500°C. Such composites combine the good properties of glasses (high strength and elastic limit, corrosion resistance) with those of crystals (high toughness, strain hardening). The ceramic component of the composite consisted of a high crystallization temperature amorphous material composed of Si-O-C while the metal component was Fe, chosen as a model material for steel. The potential impact of this work is the development of a new class of ceramic/metal composites that can be adapted for engineering applications, resulting in dramatically improved materials performance for advanced reactors. We observed that the combination of the composite constituents, as well as the interfaces between them, provided significantly enhanced radiation tolerance. Our research showed the SiOC materials to be extremely radiation tolerant up to 20 displacements per atom (dpa) at 600 °C. The composites of SiOC/Fe were also studies and found to be radiation tolerant up to 5 dpa at 300°C The approached used for the synthesis of these composites (physical vapor deposition) allowed for rapid alloy and composite prototype development and was therefore appropriate for the proposed exploratory study. It does not, however, limit the engineering applicability of the class of materials we have investigated because, in engineering practice, the amorphous ceramic can be made by a variety of chemical methods, including pyrolysis, and the amorphous-ceramic/steel composite can be manufactured by ball milling. The need to develop advanced cladding that does not react with hydrogen or other structural materials is urgent considering past accidents at Fukushima. Ceramic composites are therefore a strong option with stream reactions rates orders of magnitude lower than the Ziracloy currently in use. Different from its crystalline counterparts, the conventional concept of point defects does not apply to amorphous ceramics, so these materials are expect to have higher radiation tolerance. Furthermore, the interfaces created between amorphous-ceramics and metals represent a new type of defect sink that also improves the radiation resistance of the composite’s crystalline component. This project has shown that it is possible to develop high temperature irradiation resistant materials that are in critical need for nuclear applications under extreme conditions where in-core materials have to withstand neutron damage and high temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A multimodal approach to revisiting oxidation defects in Cr 2 O 3

The oxidation of chromium in air at 700 °C was investigated with a focus on point defect behavior and transport during oxide layer growth. A comprehensive set of characterization techniques targeted characteristics of chromium oxide microstructure and chemical composition analysis. TEM showed that the oxide was thicker with longer oxidation times and that, for the thicker oxides, voids formed at the metal/oxide interface. PAS revealed that the longer the oxidation time, there was an overall reduction in vacancy-type defects, though chromium monovacancies were not found in either case. EIS found that the longer oxidized material was more electrochemically stable and that, while all oxides displayed p-type character, the thicker oxide had an overall lower charge carrier density. Together, the results suggest anion oxygen interstitials and chromium vacancy cluster complexes drive transport in an oxidizing environment at this temperature, providing invaluable insight into the mechanisms that regulate corrosion.

36 MATERIALS SCIENCE↗