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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Quantitatively accurate calculations for spin-state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. Here in this work, LASSCF is applied to predict spin-state energetics in mono- and di-iron systems, and we show that the model offers an accuracy equivalent to that of CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.

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

Phase Behavior of Grafted Polymer Nanocomposites from Field-Based Simulations

There are limited theoretically predicted phase diagrams for polymer nanocomposites (PNCs) because conventional modeling techniques are largely unable to predict the macroscale phase behavior of PNCs. Here, we show that recent field-based methods, including PNC field theory (PNC-FT) and theoretically informed Langevin dynamics, can be used to calculate phase diagrams for polymer-grafted nanoparticles (gNPs) incorporated into a polymer matrix. We calculate binodals for the transition from the miscible, dispersed phase to the macrophase separated state as functions of important experimental parameters, including the ratio of the matrix chain degree of polymerization ( P ) to the grafted chain degree of polymerization ( N ), the enthalpic repulsion between the matrix and grafted chains, the grafting density (σ), the size of the NPs, and the NP volume fraction. We demonstrate that thermal and polymer conformational fluctuations enhance the degree of phase separation in gNP-PNCs, a result of depletion interaction effects. We support this conclusion by experimentally investigating the phase separation of poly(methyl methacrylate)-grafted silica NPs in a polystyrene matrix as a function of P/N . The simulations only agree with experiments when fluctuations are included because fluctuations are needed to properly capture the depletion interactions between the gNPs. Here, we clarify the role of conformational entropy in driving depletion interactions in PNCs and suggest that inconsistencies in the literature may be due to polymer chain length effects since conformational entropy increases with increasing chain length.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Semiconductor–Ferromagnetic Insulator–Superconductor Nanowires: Stray Field and Exchange Field

Nanowires can serve as flexible substrates for hybrid epitaxial growth on selected facets, allowing for the design of heterostructures with complex material combinations and geometries. In this work we report on hybrid epitaxy of freestanding vapor–liquid–solid grown and in-plane selective area grown semiconductor–ferromagnetic insulator–superconductor (InAs/EuS/Al) nanowire heterostructures. We study the crystal growth and complex epitaxial matching of wurtzite and zinc-blende InAs/rock-salt EuS interfaces as well as rock-salt EuS/face-centered cubic Al interfaces. Because of the magnetic anisotropy originating from the nanowire shape, the magnetic structure of the EuS phase is easily tuned into single magnetic domains. This effect efficiently ejects the stray field lines along the nanowires. With tunnel spectroscopy measurements of the density of states, we show that the material has a hard induced superconducting gap, and magnetic hysteretic evolution which indicates that the magnetic exchange fields are not negligible. These hybrid nanowires fulfill key material requirements for serving as a platform for spin-based quantum applications, such as scalable topological quantum computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Surface-Engineered MXenes: Electric Field Control of Magnetism and Enhanced Magnetic Anisotropy

Controlling magnetism in two-dimensional (2D) materials via electric fields and doping enables robust long-range order by providing an external mechanism to modulate magnetic exchange interactions and anisotropy. Here in this report, we predict that transition metal carbide and nitride MXenes are promising candidates for controllable magnetic 2D materials. The surface terminations introduced during synthesis act as chemical dopants that influence the electronic structure, enabling controllable magnetic order. We show ground-state magnetic ordering in Janus M 2 XO x F 2–x (M is an early transition metal, X is carbon or nitrogen, and x = 0.5, 1, or 1.5) with asymmetric surface functionalization, where local structural and chemical disorder induces magnetic ordering in some systems that are nonmagnetic or weakly magnetic in their pristine form. The resulting magnetic states of these noncentrosymmetric structures can be robustly switched and stabilized by tuning the interlayer exchange couplings with small applied electric fields. Furthermore, bond directionality is enhanced by Janus functionalization, resulting in improved magnetic anisotropy, which is essential to stable 2D magnetic ordering. The mixed termination-induced anisotropy leads to robust Ising ferromagnetism with an out-of-plane easy axis over the full range of relevant termination compositions for Janus Mn 2 N. Janus Cr 2 C, V 2 C, and Ti 2 C were found to be robustly antiferromagnetic. Our results provide a strategy for exploiting asymmetric surface functionalization to achieve room-temperature nanoscale magnetism under ambient conditions in MXenes with currently available synthesis techniques.

2D materials↗
DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗
DOE OSTI2014

Uptake of Uranium from Seawater by Amidoxime-Based Polymeric Adsorbent: Field Experiments, Modeling, and Updated Economic Assessment

Uranium recovery from seawater has been investigated for several decades for the purpose of securing nuclear fuel for energy production. In this study, field column experiments have been performed at the Marine Sciences Laboratory of the Pacific Northwest National Laboratory (PNNL) using a laboratory-proven, amidoxime-based polymeric adsorbent developed at the Oak Ridge National Laboratory (ORNL). The adsorbent was packed either in in-line filters or in flow-through columns. The maximum amount of uranium uptake from seawater was 3.3 mg of U/g of adsorbent after 8 weeks of contact between the adsorbent and seawater. This uranium adsorption amount was about 3 times higher than the maximum amount achieved in this study by a leading adsorbent developed at the Japan Atomic Energy Agency (JAEA).

Kim, Jungseung↗
DOE OSTI2017

Zero-field edge plasmons in a magnetic topological insulator [Zero-field edge magnetoplasmons in a magnetic topological insulator]

Incorporating ferromagnetic dopants into three-dimensional topological insulator thin films has recently led to the realisation of the quantum anomalous Hall effect. These materials are of great interest since they may support electrical currents that flow without resistance, even at zero magnetic field. To date, the quantum anomalous Hall effect has been investigated using low-frequency transport measurements. However, transport results can be difficult to interpret due to the presence of parallel conductive paths, or because additional non-chiral edge channels may exist. Here we move beyond transport measurements by probing the microwave response of a magnetised disk of Cr-(Bi,Sb) 2 Te 3 . We identify features associated with chiral edge plasmons, a signature that robust edge channels are intrinsic to this material system. Finally, our results provide a measure of the velocity of edge excitations without contacting the sample, and pave the way for an on-chip circuit element of practical importance: the zero-field microwave circulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.

Chemistry↗
DOE OSTI2020

Near-Field Corrosion Interactions between Glass and Corrosion Resistant Alloys

This study explores the corrosion interactions between model nuclear waste glass materials and corrosion resistant alloys, under conditions that simulate the near field of a nuclear waste repository. The interactions between the corrosion of stainless steel (SS) 316, alloy G30, or alloy 625, and international simple glass or soda-lime silica glass are systematically studied. The dissimilar materials were exposed in close proximity to each other in different electrolytes at 90 oC. After exposure, the glass surface exposed near metals showed different regimes of corrosion, with distinct surface morphologies and chemistries that were likely affected by the local environment created by the localized corrosion of metals. Surface and solution analyses showed that the corrosion rate of glass was enhanced by the presence of metals. Infrared spectroscopy data suggested the local build-up of stresses in the contact area of glass, which may lead to the mechanical instability of the glass alteration layer. On the other hand, the effect of glass on metal corrosion is strongly dependent on the leaching solution. In electrolytes containing abundant aggressive anions such as Cl-, glass seems to suppress the localized corrosion of SS by the precipitation of a Si-rich surface film that protects the SS substrate from solutions. However, in less aggressive electrolytes, the corrosion rate of SS was increased by the presence of glass corrosion products. Overall, our study showed that the hidden and localized damage on glass in contact with metals may enhance the release of incorporated radionuclides compared to typical uniform glass corrosion. Therefore, more attention should be paid to the corrosion interactions between metals and glass under repository conditions.

Guo, Xiaolei↗
DOE OSTI2022

Artificial dynamical effects in quantum field theory

In Newtonian mechanics, studying a system in a non-Galilean reference frame can lead to inertial pseudoforces appearing, such as the centrifugal force that seems to arise in dynamics analysed in a rotating frame. Likewise, artificial effects may arise in relativistic quantum field theory (QFT) if a system is studied in a framework that violates Poincaré invariance. Here, we highlight how such issues complicate the traditional canonical quantization of QFTs and can lead to a subjective description of natural phenomena. By contrast, the treatment of the same problem using light-front quantization is free from spurious pseudoeffects because Poincaré invariance is effectively preserved for all practical intents and purposes. We illustrate these statements using several examples: the Gerasimov-Drell-Hearn (GDH) relation, a fundamental feature of QFT; the absence of any measurable impact of Lorentz contraction in high-energy collisions; and the fictitious character of vacuum fluctuation contributions to the cosmological constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Full-Field Strain Measurement On Titanium Welds And Local Elasto-Plastic Identification With The Virtual Fields Method

One of the main problems in welding is the microstructural transformation within the area affected by the thermal history. The resulting heterogeneous microstructure within the weld nugget and the heat affected zones is often associated with changes in local material properties. The present work deals with the identification of material parameters governing the elasto--plastic behaviour of the fused and heat affected zones as well as the base material for titanium hybrid welded joints (Ti6Al4V alloy). The material parameters are identified from heterogeneous strain fields with the Virtual Fields Method. This method is based on a relevant use of the principle of virtual work and it has been shown to be useful and much less time consuming than classical finite element model updating approaches applied to similar problems. The paper will present results and discuss the problem of selection of the weld zones for the identification.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Influence of ion irradiation on switching field and switching field distribution in arrays of Co/Pd-based bit pattern media

We have used ion irradiation to tune switching field and switching field distribution (SFD) in polycrystalline Co/Pd multilayer-based bit pattern media. Light He{sup +} ion irradiation strongly decreases perpendicular magnetic anisotropy amplitude due to Co/Pd interface intermixing, while the granular structure, i.e., the crystalline anisotropy, remains unchanged. In dot arrays, the anisotropy reduction leads to a decrease in coercivity (H{sub C}) but also to a strong broadening of the normalized SFD/H{sub C} (in percentage), since the relative impact of misaligned grains is enhanced. Our experiment thus confirms the major role of misorientated grains in SFD of nanodevice arrays.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Divertor with a third-order null of the poloidal field

A concept and preliminary feasibility analysis of a divertor with the third-order poloidal field null is presented. The third-order null is the point where not only the field itself but also its first and second spatial derivatives are zero. In this case, the separatrix near the null-point has eight branches, and the number of strike-points increases from 2 (as in the standard divertor) to six. It is shown that this magnetic configuration can be created by a proper adjustment of the currents in a set of three divertor coils. If the currents are somewhat different from the required values, the configuration becomes that of three closely spaced first-order nulls. Analytic approach, suitable for a quick orientation in the problem, is used. Potential advantages and disadvantages of this configuration are briefly discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effects of heating power on divertor in-out asymmetry and scrape-off layer flow in reversed field on Experimental Advanced Superconducting Tokamak

The dependence of divertor asymmetry and scrape-off layer (SOL) flow on heating power has been investigated in the Experimental Advanced Superconducting Tokamak (EAST). Divertor plasma exhibits an outboard-enhanced in-out asymmetry in heat flux in lower single null configuration for in reversed (ion ∇B drift direction toward the upper X-point) field directions. Upper single null exhibits an inboard-favored asymmetry in low heating power condition, while exhibits an outboard-favored asymmetry when increasing the heating power. Double null has the strongest in-out asymmetry in heat flux, favoring the outer divertor. The in-out asymmetry ratios of q{sub t,out}/q{sub t,in} and P{sub out}/P{sub total} increase with the power across the separatrix P{sub loss}, which is probably induced by the enhanced radial particle transport due to a large pressure gradient. The characteristics of the measured SOL parallel flow under various discharge conditions are consistent with the Pfirsch-Schlüter (PS) flow with the parallel Mach number M{sub ∥} decreasing with the line averaged density but increasing with P{sub loss}, in the same direction as the PS flow. The contributions of both poloidal E×B drift and parallel flow on poloidal particle transport in SOL on EAST are also assessed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

An auxiliary-field quantum Monte Carlo study of the chromium dimer

The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

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

Strong field coherent control of molecular torsions—Analytical models

We introduce analytical models of torsional alignment by moderately intense laser pulses that are applicable to the limiting cases of the torsional barrier heights. Using these models, we explore in detail the role that the laser intensity and pulse duration play in coherent torsional dynamics, addressing both experimental and theoretical concerns. Our results suggest strategies for minimizing the risk of off-resonant ionization, noting the qualitative differences between the case of torsional alignment subject to a field-free torsional barrier and that of torsional alignment of a barrier-less system (equivalent to a 2D rigid rotor). We also investigate several interesting torsional phenomena, including the onset of impulsive alignment of torsions, field-driven oscillations in quantum number space, and the disappearance of an alignment upper bound observed for a rigid rotor in the impulsive torsional alignment limit.

74 ATOMIC AND MOLECULAR PHYSICS↗