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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Twistronics of Janus transition metal dichalcogenide bilayers

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moiré pattern introduced by the relative twist between layers creates effective potentials of long wavelength, leading to electron localization. However, in contrast to the abundance of 2D materials, few twisted heterostructures have been studied until now. Here, in this study, we develop a first-principles continuum theory to study the electronic bands introduced by moire patterns of twisted Janus transition metal dichalcogenide (TMD) homo- and heterobilayers. The model includes lattice relaxation, stacking-dependent effective mass, and Rashba spin-orbit coupling. We then perform a high-throughput generation and characterization of DFT-extracted continuum models for more than a hundred possible combinations of materials and stackings. Our model predicts that the moiré physics and emergent symmetries depend on chemical composition, vertical layer orientation, and twist angle, so that the miniband wave functions can form triangular, honeycomb, and kagome networks. Rashba spin-orbit effects, peculiar of these systems, can dominate the moiré bandwidth at small angles. Our work enables detailed investigation of Janus twisted heterostructures, allowing the discovery and control of novel electronic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2015

BEOL compatible high tunnel magneto resistance perpendicular magnetic tunnel junctions using a sacrificial Mg layer as CoFeB free layer cap

Perpendicularly magnetized MgO-based tunnel junctions are envisaged for future generation spin-torque transfer magnetoresistive random access memory devices. Achieving a high tunnel magneto resistance and preserving it together with the perpendicular magnetic anisotropy during BEOL CMOS processing are key challenges to overcome. The industry standard technique to deposit the CoFeB/MgO/CoFeB tunnel junctions is physical vapor deposition. In this letter, we report on the use of an ultrathin Mg layer as free layer cap to protect the CoFeB free layer from sputtering induced damage during the Ta electrode deposition. When Ta is deposited directly on CoFeB, a fraction of the surface of the CoFeB is sputtered even when Ta is deposited with very low deposition rates. When depositing a thin Mg layer prior to Ta deposition, the sputtering of CoFeB is prevented. The ultra-thin Mg layer is sputtered completely after Ta deposition. Therefore, the Mg acts as a sacrificial layer that protects the CoFeB from sputter-induced damage during the Ta deposition. The Ta-capped CoFeB free layer using the sacrificial Mg interlayer has significantly better electrical and magnetic properties than the equivalent stack without protective layer. We demonstrate a tunnel magneto resistance increase up to 30% in bottom pinned magnetic tunnel junctions and tunnel magneto resistance values of 160% at resistance area product of 5 Ω.μm{sup 2}. Moreover, the free layer maintains perpendicular magnetic anisotropy after 400 °C annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Surface characterization of ZnO/ZnMn{sub 2}O{sub 4} and Cu/Mn{sub 3}O{sub 4} powders obtained by thermal degradation of heterobimetallic complexes

From the selective transformation of the heterometallic (Zn-Mn or Cu-Mn) carboxylate complexes with 2,2 Prime -bipyridyl by thermal degradation at relatively low (350 Degree-Sign C) temperature, it was possible to get either well defined spinel ZnMn{sub 2}O{sub 4} over zinc oxide or well dispersed copper particles surrounded by a manganese oxide (Mn{sub 3}O{sub 4}) in a core-shell like structure. Morphology of the powder surface was examined by scanning electron microscopy with energy dispersive X-ray microanalysis (SEM/EDX). Surface composition was determined by X-ray photoelectron spectroscopy (XPS). Specific surface of the powders by nitrogen adsorption was found to be 33{+-}0.2 and 9{+-}0.06 m{sup 2} g{sup -1} for Zn-Mn and Cu-Mn samples, respectively, which is comparable to those of commercial products. - Graphical abstract: From the selective transformation of heterometallic (Zn-Mn or Cu-Mn) carboxylate complexes, it was possible to get either well defined spinel ZnMn{sub 2}O{sub 4} over zinc oxide or well dispersed copper particles surrounded by a manganese oxide (Mn{sub 3}O{sub 4}) in a core-shell like structure. Highlights: Black-Right-Pointing-Pointer Thermal degradation of heterometallic complexes results in fine disperse particles. Black-Right-Pointing-Pointer Core-shell Cu/Mn{sub 3}O{sub 4} particles are obtained. Black-Right-Pointing-Pointer ZnMn{sub 2}O{sub 4} spinel layer covers ZnO particles.

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

Static deflection analysis of non prismatic multilayer p-NEMS cantilevers under electrical load

Deflection of Euler-Bernoulli non prismatic multilayer piezoelectric nano electromechanical (p-NEMS) cantilever beams have been studied theoretically for various profiles of p-NEMS cantilevers by applying the electrical load. This problem has been answered by applying the boundary conditions derived by simple polynomials. This method is applied for various profiles like rectangular and trapezoidal by varying the thickness of the piezoelectric layer as well as the material. The obtained results provide the better deflection for trapezoidal profile with ZnO piezo electric layer of suitable nano cantilevers for nano scale applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Model for charged dust expansion across a magnetic field

Plasma fluctuations arise in the boundary region between charged dust clouds and background plasmas. A self-consistent computational model is developed to study expansion of a charged dust cloud across a magnetic field, creation of the inhomogeneous boundary layer and associated processes. The charging of the dust particulates produces a boundary layer and associated ambipolar electric field. This ambipolar field provides a source for low frequency dust acoustic waves in unmagnetized plasmas. A background magnetic field if sufficiently strong, may impact the dust acoustic wave evolution and dust density structures due to E×B and diamagnetic current generation. The dust acoustic density fluctuation generation across a strong magnetic field (ω{sub pe}/Ω{sub ce}≪1) may be suppressed as compared to an unmagnetized dusty plasma, which will be discussed. Fluctuations generated at longer timescales propagating along the dust boundary layer will also be investigated in the lower hybrid and dust lower hybrid frequency range. Applications to space and laboratory plasmas are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

Interfaces are ubiquitous objects, whose thermodynamic behavior we only recently started to understand at the microscopic detail. Here, we borrow concepts from the techniques of surface identification and intrinsic analysis, to provide a complementary point of view on the density, stress, energy, and free energy distribution across liquid (“soft”) interfaces by analyzing the respective contributions coming from successive layers.

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

Influence of laser cladding regimes on structural features and mechanical properties of coatings on titanium substrates

In this paper an influence of the tantalum content on the structure and properties of surface layers of the titanium alloy doped using a laser treatment technology was investigated. It was found that an increase of a quantity of filler powder per one millimeter of a track length contributed to a rise of the content of undissolved particles in coatings. The maximum thickness of a cladded layer was reached at the mass of powder per the length unit equaled to 5.5 g/cm. Coatings were characterized by the formation of a dendrite structure with attributes of segregation. The width of a quenched fusion zone grew with an increase in the rate of powder feed to the treated area. Significant strengthening of the titanium surface layer alloyed with tantalum was not observed; however, the presence of undissolved tantalum particles can decrease the hardness of titanium surface layers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A layered solid finite element formulation with interlaminar enhanced displacements for the modeling of laminated composite structures

Accurate modeling of layered composite structures often requires the use of detailed finite element models which can sufficiently resolve the kinematics and material behavior within each layer of the composite. However, individually discretizing each material layer into finite elements presents a prohibitive computational expensive given the large number of thin layers comprising some laminated composites. To address these challenges, an 8-node layered solid hexahedral finite element is formulated with the aim of striking an appropriate balance between efficiency and fidelity. The element is discretized into an arbitrary number of distinct material layers, and employs reduced in-plane integration within each layer. The chosen reduced integration scheme is supplemented by a novel physical stabilization approach which includes layerwise enhancements to mitigate various forms of locking phenomena. The proposed framework additionally supports the inclusion of interlaminar enhanced displacements to better represent the kinematics of general layered composite materials. Finally, the described element formulation has been implemented in the ParaDyn finite element code, and its efficacy for modeling laminated composite structures is demonstrated on a variety of verification problems.

42 ENGINEERING↗
NASA NTRS1982

The effect of perturbations of convective energy transport on the luminosity and radius of the Sun

The response of solar models to perturbations of the efficiency of convective energy transport is studied for a number of cases. Such perturbations primarily effect the shallow superadiabatic layer of the convective envelope (at depth of approx. 1000 km below the photosphere). Independent of the details of the perturbation scheme, the resulting change in the solar radius is always very small compared to the change in luminosity. This appears to be true for any physical mechanism of solar variability which operates in the outer layers of the convection zone. Changes of the solar radius have been inferred from historical observations of solar eclipses. Considering the constraints on concurrent luminosity changes, this type of solar variability must be indicative of changes in the solar structure at substantial depths below the superadiabatic layer of the convective envelope.

Endal, A. S.↗
DOE OSTI2020

Digital alloy contact layers for perovskite solar cells

Thin film optoelectronic devices commonly require an individual material to perform multiple functions, but the physical properties of single-composition materials often cannot be tuned to optimize these diverse requirements. The electron selective contact layer in perovskite solar cells is a prime example. The material must simultaneously have optimal conduction band alignment, facilitate carrier extraction, prevent recombination, and provide a chemically stable interface with the notoriously volatile perovskite semiconductor. The pulse-by-pulse nature of the thin-film deposition method pulsed laser deposition (PLD) provides an opportunity to form material alloys where the chemical composition is controlled at the nanometer scale. These digital alloys may prove to be a powerful materials class to meet some of the multifunctional needs of thin film devices. Using PLD to make electron transport layers from ZnO and MgZnO targets, we demonstrate in this paper that digital alloy gradients can be tuned to significantly outperform either of the parent materials in perovskite solar cells.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Models of climate cycles recorded in Martian polar layered deposits

Mars polar deposit accumulation models are used to predict the sequences of layer thicknesses. Continuous deposition and climate-modulated deposition models are compared, and two physical models of the latter type are developed in detail. In addition to examining the sensitivity of the sequence of layer thicknesses to model type and threshold, parallels with terrestrial ocean margin deposition are drawn with a view to better understanding the effects of a prolonged interval of nondeposition on stratigraphy and the modification of the central polar stratigraphy by scarp margin effects. When the threshold for deposition lies in the midrange with respect to excursions of the climate function, deposition occurs about half of the time, and there is only a slight modulation of the layer thickness. When the threshold for deposition is high, deposition occurs only a small fraction of the total time, and groups of layers form which are separated from other groups by long periods of nondeposition.

Cutts, J. A.↗
DOE OSTI2017

Scaling and excitation of combined convection in a rapidly rotating plane layer

The optimum (to my mind) scaling of the combined thermal and compositional convection in a rapidly rotating plane layer is proposed.This scaling follows from self-consistent estimates of typical physical quantities. Similarity coefficients are introduced for the ratio convection dissipation/convection generation (s) and the ratio thermal convection/compositional convection (r). The third new and most important coefficient δ is the ratio of the characteristic size normal to the axis of rotation to the layer thickness. The faster the rotation, the lower δ. In the case of the liquid Earth core, δ ~ 10{sup –3} substitutes for the generally accepted Ekman number (E ~ 10{sup –15}) and s ~ 10{sup –6} substitutes for the inverse Rayleigh number 1/Ra ~ 10{sup –30}. It is found that, at turbulent transport coefficients, number s and the Prandtl number are on the order of unity for any objects and δ is independent of transport coefficients. As a result of expansion in powers of δ, an initially 3D system of six variables is simplified to an almost 2D system of four variables without δ. The problem of convection excitation in the main volume is algebraically solved and this problem for critical values is analytically solved. Dispersion relations and general expressions for critical wavenumbers, numbers s (which determine Rayleigh numbers), other critical parameters, and asymptotic solutions are derived. Numerical estimates are made for the liquid cores in the planets that resemble the Earth. Further possible applications of the results obtained are proposed for the interior of planets, moons, their oceans, stars, and experimental objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Separation of crack extension modes in composite delamination problems

This work concerns fracture mechanics modeling of composite delamination problems. In order to predict delamination resistance, an applied stress intensity factor, K, or energy release rate, G, must be compared to a mode-dependent critical value of K or G from experiment. In the interfacial fracture analysis of most applications and some tests, the mode of crack extension is not uniquely defined. It is instead a function of distance from the crack tip due to the oscillating singularity existing at the tip. In this work, a consistent method is presented of extracting crack extension modes in such cases. In particular, use of the virtual crack closure technique (VCCT) to extract modes of crack extension is studied for cases of a crack along the interface between two in-plane orthotropic materials. Modes of crack extension extracted from oscillatory analyses using VCCT are a function of the virtual crack extension length, delta. Most existing efforts to obtain delta-independent modes of crack extension involve changing the analysis in order to eliminate its oscillatory nature. One such method involves changing one or more properties of the layers to make the oscillatory exponent parameter, epsilon, equal zero. Standardized application of this method would require consistent criteria for identifying which properties can be altered without changing the physical aspects of the problem. Another method involves inserting a thin homogeneous layer (typically referred to as a resin interlayer) along the interface and placing the crack within it. The drawbacks of this method are that it requires increased modeling effort and introduces the thickness of the interlayer as an additional length parameter. The approach presented here does not attempt to alter the interfacial fracture analysis to eliminate its oscillatory behavior. Instead, the argument is made that the oscillatory behavior is non-physical and that if its effects were separated from VCCT quantities, then consistent, delta-independent modes of crack extension could be defined. Knowledge of the near-tip fields in a planar orthotropic material interfacial fracture analysis is used to determine the explicit delta dependence of VCCT parameters. Once this delta dependence is determined, energy release rates are defined with this delta dependence factored out. This modified VCCT method is applied to results from two finite element test cases. It is shown that, as predicted, delta-independent modes of crack extension result. The modified VCCT approach shows potential as a consistent method of extracting crack extension modes. It uses the same information from a finite element analysis (i.e., nodal forces and displacements) as the traditional VCCT method does. The A-independent modes extracted using the modified VCCT approach can also be used as guides to test the convergence of finite element solutions.

Beuth, Jack L.↗
DOE OSTI2014

1.5 MeV proton irradiation effects on electrical and structural properties of TiO{sub 2}/n-Si interface

In this paper, we report the effect of 1.5 MeV proton beam irradiation dose on the structural and electrical properties of TiO{sub 2} thin films deposited on n–Si substrates. The formation and transformation of different TiO{sub 2} phases in the irradiated thin films were characterized by X-ray diffraction and X-ray photoelectron spectroscopy (XPS). X-ray diffraction measurements revealed that the as grown film was rich in Ti{sub 5}O{sub 9} phase and then converted to mixed phases of TiO{sub 2} (rutile and anatase) after exposure with radiation doses up to 5 × 10{sup 14} cm{sup −2}. The XPS results revealed the formation of oxygen vacancy (negative) traps in the exposed TiO{sub 2} films, which showed strong dependence on the dose. The C-V measurements showed that proton radiations also damaged the Si substrate and created deep level defects in the substrate, which caused a shift of 0.26 ± 0.01 V in the flat band voltage (V{sub FB}). I–V measurements showed that the ideality factor increased and the rectification ratio dropped with the increase in the radiation dose. The present study showed the stability of TiO{sub 2}/Si interface and TiO{sub 2} film as an oxide layer against proton radiations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Regularly arranged indium islands on glass/molybdenum substrates upon femtosecond laser and physical vapor deposition processing

A bottom-up approach is presented for the production of arrays of indium islands on a molybdenum layer on glass, which can serve as micro-sized precursors for indium compounds such as copper-indium-gallium-diselenide used in photovoltaics. Femtosecond laser ablation of glass and a subsequent deposition of a molybdenum film or direct laser processing of the molybdenum film both allow the preferential nucleation and growth of indium islands at the predefined locations in a following indium-based physical vapor deposition (PVD) process. A proper choice of laser and deposition parameters ensures the controlled growth of indium islands exclusively at the laser ablated spots. Based on a statistical analysis, these results are compared to the non-structured molybdenum surface, leading to randomly grown indium islands after PVD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ultrathin epitaxial barrier layer to avoid thermally induced phase transformation in oxide heterostructures

Incorporating oxides with radically different physical and chemical properties into heterostructures offers tantalizing possibilities to derive new functions and structures. Recently, we have fabricated freestanding 2D oxide membranes using the water-soluble perovskite Sr 3 Al 2 O 6 as a sacrificial buffer layer. Here, with atomic-resolution spectroscopic imaging, we observe that direct growth of oxide thin films on Sr 3 Al 2 O 6 can cause complete phase transformation of the buffer layer, rendering it water-insoluble. More importantly, we demonstrate that an ultrathin SrTiO 3 layer can be employed as an effective barrier to preserve Sr 3 Al 2 O 6 during subsequent growth, thus allowing its integration in a wider range of oxide heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The deformation behavior of commercially pure titanium subjected to electron beam treatment

The effect of low-energy high-current pulsed electron beam treatment on the microstructure and mechanical properties of commercially pure titanium specimens is studied. Plastic deformation mechanisms of the specimens subjected to the electron beam treatment followed by uniaxial tension are demonstrated. The role of the interface between the hardened surface layer and the relatively soft parent metal in the slip band formation in the loaded specimens is revealed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Impact of boron on the step-free area formation on Si(111) mesa structures

We report about the influence of boron (B) on surface morphology of Si layers grown by molecular beam epitaxy on Si(111) mesas. Dimension of step-free mesa areas is reduced in comparison to pristine Si and scales with the B-coverage. This can be explained by a reduced mass transport on the Si surface in the presence of B-induced √3 × √3 surface structure which is due to a reduced Si equilibrium free adatom density. We demonstrate that a suitable combination of initial B coverage and Si layer thickness results in large step free areas and B doping concentration up to 4 × 10{sup 18 }cm{sup −3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗