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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Suppressing Structural Relaxation in Nanoscale Antimony to Enable Ultralow‐Drift Phase‐Change Memory Applications

Abstract Phase‐change random‐access memory (PCRAM) devices suffer from pronounced resistance drift originating from considerable structural relaxation of phase‐change materials (PCMs), which hinders current developments of high‐capacity memory and high‐parallelism computing that both need reliable multibit programming. This work realizes that compositional simplification and geometrical miniaturization of traditional GeSbTe‐like PCMs are feasible routes to suppress relaxation. While to date, the aging mechanisms of the simplest PCM, Sb, at nanoscale, have not yet been unveiled. Here, this work demonstrates that in an optimal thickness of only 4 nm, the thin Sb film can enable a precise multilevel programming with ultralow resistance drift coefficients, in a regime of ≈10 −4 –10 −3 . This advancement is mainly owed to the slightly changed Peierls distortion in Sb and the less‐distorted octahedral‐like atomic configurations across the Sb/SiO 2 interfaces. This work highlights a new indispensable approach, interfacial regulation of nanoscale PCMs, for pursuing ultimately reliable resistance control in aggressively‐miniaturized PCRAM devices, to boost the storage and computing efficiencies substantially.

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

The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase

Abstract The thermodynamic state of H 2 adsorbed on Pt in the aqueous phase was determined by kinetic analysis of H 2 reacting with D 2 O to HDO, HD, and D 2 , and by DFT‐based ab initio molecular dynamics simulations of H 2 adsorption on Pt(111), Pt(110), and Pt nanoparticles. Dissociative adsorption of H 2 on Pt is significantly weakened in the aqueous phase compared to adsorption at gas–solid interfaces. Water destabilizes the adsorbed H atoms, decreasing the heat of adsorption by 19–22 kJ while inducing an additional entropy loss of 50–70 J K −1 . Upon dissociative adsorption of H 2 , the average distance of water from the Pt surface increases and the liquid adopts a structure that is more ordered than before close to the Pt surface, which limits the translation mobility of the adsorbed H atoms. The presence of hydrated hydronium ions next to the Pt surface further lowers the H−Pt bond strength.

Yang, Guoju↗
DOE OSTI2025

Corrosion Resistance of an AlCeMg/Stainless-Steel Reactive Bond

A major issue for metal components in many industries is corrosion as it can substantially reduce their lifetime. This issue is especially problematic for materials used in heat exchanger applications. Al–Ce–Mg alloys, which exhibit corrosion resistance and can reactively bond with other metals, may be a viable solution to this problem. This investigation studied the corrosion behavior of Al–2Ce–6Mg (atomic percent)/stainless-steel (SS) reactive bond interfaces after full immersion in nitric, sulfuric, formic, and mixed acid for 267 h. This particular Al–Ce–Mg alloy was chosen due to its good castability. The results of scanning electron microscope characterization showed that reactive bond formations repeatedly occurred throughout the length of the casting in the as-cut samples and that these formations maintained a secure bonding between the alloy and the stainless-steel tubes. Transmission electron microscopy results showed that there was a clear compositional and microstructural transition across the reactive bond. The results of the immersion tests indicated that the nitric, sulfuric, and the mixed acid did not have an observably negative effect on the reactive bond structure. As for the sample exposed to formic acid only, noticable changes were seen in both the microstructural appearance and the elemental profile across the bond, suggesting that oxide formation occurred.

Brechtl, Jamieson [ORNL] (ORCID:0000000217394283)↗
DOE OSTI2015

On the increased efficiency in InGaN-based multiple quantum wells emitting at 530–590 nm with AlGaN interlayers

InGaN/AlGaN/GaN-based multiple quantum wells (MQWs) with AlGaN interlayers (ILs) are investigated, specifically to examine the fundamental mechanisms behind their increased radiative efficiency at wavelengths of 530–590 nm. The Al z Ga 1-z N (z~0.38) IL is ~1–2 nm thick, and is grown after and at the same growth temperature as the ~3 nm thick InGaN quantum well (QW). This is followed by an increase in temperature for the growth of a ~10 nm thick GaN barrier layer. The insertion of the AlGaN IL within the MQW provides various benefits. First, the AlGaN IL allows for growth of the In x Ga 1-x N QW well below typical growth temperatures to achieve higher x (up to~0.25). Second, annealing the IL capped QW prior to the GaN barrier growth improves the AlGaN IL smoothness as determined by atomic force microscopy, improves the InGaN/AlGaN/GaN interface quality as determined from scanning transmission electron microscope images and x-ray diffraction, and increases the radiative efficiency by reducing non-radiative defects as determined by time-resolved photoluminescence measurements. Finally, the AlGaN IL increases the spontaneous and piezoelectric polarization induced electric fields acting on the InGaN QW, providing an additional red-shift to the emission wavelength as determined by Schrodinger-Poisson modeling and fitting to the experimental data. The relative impact of increased indium concentration and polarization fields on the radiative efficiency of MQWs with AlGaN ILs is also explored, along with implications to conventional longer wavelength emitters.

14 SOLAR ENERGY↗
DOE OSTI2020

Effect of Ni content in Cu 1-x Ni x coating on microstructure evolution and mechanical properties of W/Mo joint via low-temperature diffusion bonding

The 93W and Mo1 refractory metals were bonded with different Cu 1- x Ni x coating interlayers of various Ni content using plasma-activated sintering at 700 °C. The effects of the Ni content in the Cu 1- x Ni x coating interlayer on the interfacial microstructure evolution and mechanical properties of the W/Mo joints were studied. The maximum average shear strength of the W/Mo joint was 316.5 MPa when the Ni content of the Cu 1- x Ni x coating interlayer was 25 %. When the Ni content of the Cu 1- x Ni x coating interlayer was below 50 %, the atomic diffusion at the W/Mo joint interface was adequate without the formation of intermetallic compounds, as demonstrated by the High Resolution Transmission Electron Microscope analyses of the joints. The presence of Ni in Cu 1- x Ni x promoted diffusion bonding at the interface, which contributed to the high mechanical properties of the W/Mo joint. With an increase in the Ni content of the Cu 1- x Ni x coating interlayer, the MoNi intermetallic compound (IMC) nucleated and grew at the Cu 1- x Ni x coating/Mo1 interface. When the Ni content of the Cu 1- x Ni x coating interlayer was above 50 %, the generation of a brittle MoNi IMC weakened the shear strength of the W/Mo joint dramatically.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Here, we describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ~100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods.

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

Interfacial Engineering for High Efficiency Nanorod Array Structured Perovskite Solar Cells

TiO 2 nanorod (NR) array for perovskite solar cells (PSCs) has attached great importance due to superb power conversion efficiency (PCE) compared to traditional mesoporous TiO 2 film. A TiO 2 compact layer for the growth of TiO 2 NR array via spin-coating cannot meet the requirements for efficient NR based PSCs. Herein we have developed and demonstrated inserting an bifunctional extra-thin TiO 2 interlayer (5 nm) by atomic layer deposition (ALD) at the interface of FTO/TiO 2 compact layer to achieve an alleviated electron exchange and a reduced energetic barrier. Thus, an accelerated extraction of electrons from TiO 2 NR arrays via the compact layer to FTO substrate is ready for improving the PSC efficiency. The thickness of the spin-coated TiO 2 compact layer on the ALD-deposited TiO 2 layer is spontaneously optimized. Finally, an outstanding efficiency of 20.28% has been achieved from a champion PSC with negligible hysteresis and high reliability. To the best of our knowledge, this is the first time to demonstrate the superiority of TiO 2 -NR based PSCs withstanding in dry heat and thermal cycling tests. The results are of great importance for the preparation of efficient and durable PSCs for our real-world applications.

25 ENERGY STORAGE↗
DOE OSTI2016

Slip-activated surface creep with room-temperature super-elongation in metallic nanocrystals

Atom diffusion assisted by surfaces or interfaces (e.g. Coble creep) has been known to be the origin of large creep rates and superplastic softening in nanosized crystals at low temperature. By contrast, source-limited crystal slip in defect-free nanostructures engenders important strengths, but also premature plastic instability and low ductility. Here, using in-situ transmission electron microscopy, we report a slip-activated surface creep mechanism that suppresses the tendency towards plastic instability without compromising the strength, resulting in ultra-large room-temperature plasticity in face-centered-cubic silver nanocrystals. This phenomenon is shown experimentally and theoretically to prevail over a material-dependent range of diameters where surface dislocation nucleation becomes a stimulus to diffusional creep. This work provides new fundamental insight into coupled diffusive-displacive deformation mechanisms maximizing ductility and strength simultaneously in nanoscale materials.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

A detailed atomic-scale description of the electrochemical interface is essential to the understanding of electrochemical energy transformations. In this work, we investigate the charge of solvated protons at the Pt(111) | H 2 O and Al(111) | H 2 O interfaces. Using semi-local density functional theory as well as hybrid functionals and embedded correlated wavefunction methods as higher-level benchmarks, we show that the effective charge of a solvated proton in the electrochemical double layer or outer Helmholtz plane at all levels of theory is fractional, when the solvated proton and solvent band edges are aligned correctly with the Fermi level of the metal ( E F ). In conclusion, the observed fractional charge in the absence of frontier band mis-alignment arises from a significant overlap between the proton and the electron density from the metal surface, and results in an energetic difference between protons in bulk solution and those in the outer Helmholtz plane.

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

High-throughput manufacturing of epitaxial membranes from a single wafer by 2D materials-based layer transfer process

Layer transfer techniques have been extensively explored for semiconductor device fabrication as a path to reduce costs and to form heterogeneously integrated devices. These techniques entail isolating epitaxial layers from an expensive donor wafer to form freestanding membranes. However, current layer transfer processes are still low-throughput and too expensive to be commercially suitable. Here we report a high-throughput layer transfer technique that can produce multiple compound semiconductor membranes from a single wafer. We directly grow two-dimensional (2D) materials on III–N and III–V substrates using epitaxy tools, which enables a scheme comprised of multiple alternating layers of 2D materials and epilayers that can be formed by a single growth run. Each epilayer in the multistack structure is then harvested by layer-by-layer mechanical exfoliation, producing multiple freestanding membranes from a single wafer without involving time-consuming processes such as sacrificial layer etching or wafer polishing. Moreover, atomic-precision exfoliation at the 2D interface allows for the recycling of the wafers for subsequent membrane production, with the potential for greatly reducing the manufacturing cost.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Probing the magnetic profile of diluted magnetic semiconductors using polarized neutron reflectivity

Room temperature ferromagnetism has been observed in the Cu doped ZnO films deposited under an oxygen partial pressure of 10 -3 and 10 -5 torr on Pt (200 nm)/Ti (45 nm)/Si (001) substrates using pulsed laser deposition. Due to the deposition at relatively high temperature (873 K), Cu and Ti atoms diffuse to the surface and interface, which significantly affects the magnetic properties. Depth sensitive polarized neutron reflectometry method provides the details of the composition and magnetization profiles and shows that an accumulation of Cu on the surface leads to an increase in the magnetization near the surface. Our results reveal that the presence of the copper at Zn sites induces ferromagnetism at room temperature, confirming intrinsic ferromagnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultra-thin passivation layers in Cu(In,Ga)Se 2 thin-film solar cells: full-area passivated front contacts and their impact on bulk doping

In the search for highly transparent and non-toxic alternative front layers replacing state-of-the-art CdS in Cu(In,Ga)Se 2 thin-film solar cells, alternatives rarely exceed reference devices in terms of efficiency. Full-area ultra-thin aluminium oxide tunnelling layers do not require any contact patterning and thus overcome the main drawback of insulating passivation layers. Even a few monolayers of aluminium oxide can be deposited in a controlled manner by atomic layer deposition, they show excellent interface passivation properties, low absorption, and suitable current transport characteristics on test devices. Depositing a ZnO-based transparent front contact, however, results in extremely poor solar cell performance. The issue is not necessarily a low quality of the alternative front layer, but rather the intricate relation between front layer processing and electronic bulk properties in the absorber layer. We identify three challenges critical for the development of novel front passivation approaches:(i) both Cd and Zn impurities beneficially reduce the high native net dopant concentration in the space charge region, (ii) sputter deposition of ZnO damages the passivation layer resulting in increased interface recombination, (iii) thermal treatments of devices with ZnO layer result in substantial Zn diffusion, which can penetrate the full absorber thickness already at moderate temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Unexpected behaviour of one Pb monolayer deposited on aluminum oxide thin film grown on Ag(111)

Using scanning tunneling microscopy (STM), Auger electron spectroscopy, and low energy electron diffraction, we have observed a surprising complete dissolution at room temperature of one lead monolayer deposited by evaporation on an aluminum oxide thin film (∼0.8 nm thick) previously grown on Ag (111). We have observed the quasi-instantaneous diffusion of the lead deposit through the oxide layer to the silver/oxide interface. After the diffusion process, lead atoms form a Moiré superstructure, which is characterized by STM through the oxide layer. This unexpected behavior puts in light the very weak interaction between the aluminum oxide and the silver substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Phosphorus doping of Si nanocrystals embedded in silicon oxynitride determined by atom probe tomography

Silicon nanocrystals (SiNCs) embedded in a silicon oxide matrix were studied by 3D atom probe tomography (APT). The distribution of the SiNC diameter was found to have a mean value of 3.7 ± 0.8 nm. The elemental composition of these particles was determined by employing two different approaches: (i) The proximity histogram method and (ii) a cluster identification algorithm based on maximum-atom separations. Both approaches give very similar values in terms of the amount of P, O, and Si within the SiNCs: the mean atomic concentrations are c{sub P} = 0.77% ± 0.4%, c{sub O} = 12.3% ± 2.1%, and c{sub Si} = 85.3% ± 2.1%. A detailed cluster analysis implies that, on average, a 4.5-nm SiNC would contain around 30 P atoms, whereas a 2.0-nm SiNC would contain only around 3 P atoms. Radial concentration profiles obtained for these SiNCs indicate that the P content is inhomogeneous and possibly enhanced at the boundary as compared to the interior of the NCs. About 20% of the P atoms are found to be incorporated into the SiNCs, whereas roughly 30% are trapped within the interfacial layer (with a thickness of ∼ 0.8 nm); the remainder resides in the surrounding matrix. Cluster-size dependent P concentrations support the view of self-purification in the Si nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Comparison of thermal oxidation and plasma oxidation of 4H-SiC (0001) for surface flattening

The thermal oxidation and water vapor plasma oxidation of 4H-SiC (0001) were investigated. The initial oxidation rate of helium-based atmospheric-pressure plasma oxidation was six times higher than that of thermal oxidation. The oxide-SiC interface generated by plasma oxidation became flatter with increasing thickness of the oxide, whereas the interface generated by thermal oxidation was atomically flat regardless of the oxide thickness. Many pits were generated on the thermally oxidized surface, whereas few pits were observed on the surface oxidized by plasma. After the oxide layer generated plasma oxidation was removed, an atomically flat and pit-free SiC surface was obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Polarity dependence of the electrical characteristics of Ag reflectors for high-power GaN-based light emitting diodes

We report on the polarity dependence of the electrical properties of Ag reflectors for high-power GaN-based light-emitting diodes. The (0001) c-plane samples become ohmic after annealing in air. However, the (11–22) semi-polar samples are non-ohmic after annealing, although the 300 °C-annealed sample shows the lowest contact resistivity. The X-ray photoemission spectroscopy (XPS) results show that the Ga 2p core level for the c-plane samples experiences larger shift toward the valence band than that for the semi-polar samples. The XPS depth profile results show that unlike the c-plane samples, the semi-polar samples contain some amounts of oxygen at the Ag/GaN interface regions. The outdiffusion of Ga atoms is far more significant in the c-plane samples than in the semi-polar samples, whereas the outdiffusion of N atoms is relatively less significant in the c-plane samples. On the basis of the electrical and XPS results, the polarity dependence of the electrical properties is described and discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Orientation dependences of atomic structures in chemically heterogeneous Cu{sub 50}Ta{sub 50}/Ta glass-crystal interfaces

Molecular dynamics simulations based on an angular-dependent potential were performed to examine the structural properties of chemically heterogeneous interfaces between amorphous Cu{sub 50}Ta{sub 50} and crystalline Ta. Several phenomena, namely, layering, crystallization, intermixing, and composition segregation, were observed in the Cu{sub 50}Ta{sub 50} region adjacent to the Ta layers. These interfacial behaviors are found to depend on the orientation of the underlying Ta substrate: Layering induced by Ta(110) extends the farthest into Cu{sub 50}Ta{sub 50}, crystallization in the Cu{sub 50}Ta{sub 50} region is most significant for interface against Ta(100), while inter-diffusion is most pronounced for Ta(111). It turns out that the induced layering behavior is dominated by the interlayer distances of the underlying Ta layers, while the degree of inter-diffusion is governed by the openness of the Ta crystalline layers. In addition, composition segregations are observed in all interface models, corresponding to the immiscible nature of the Cu-Ta system. Furthermore, Voronoi polyhedra 〈0,5,2,6〉 and 〈0,4,4,6〉 are found to be abundant in the vicinity of the interfaces for all models, whose presence is believed to facilitate the structural transition between amorphous and body centered cubic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A universal preconditioner for simulating condensed phase materials

We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗