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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Fundamental Study of Material Flow in Friction Stir Welds

The presented research project consists of two major parts. First, the material flow in solid-state, friction stir, butt-welds as been investigated using a marker insert technique. Changes in material flow due to welding parameter as well as tool geometry variations have been examined for different materials. The method provides a semi-quantitative, three-dimensional view of the material transport in the welded zone. Second, a FSW process model has been developed. The fully coupled model is based on fluid mechanics; the solid-state material transport during welding is treated as a laminar, viscous flow of a non-Newtonian fluid past a rotating circular cylinder. The heat necessary for the material softening is generated by deformation of the material. As a first step, a two-dimensional model, which contains only the pin of the FSW tool, has been created to test the suitability of the modeling approach and to perform parametric studies of the boundary conditions. The material flow visualization experiments agree very well with the predicted flow field. Accordingly, material within the pin diameter is transported only in the rotation direction around the pin. Due to the simplifying assumptions inherent in the 2-D model, other experimental data such as forces on the pin, torque, and weld energy cannot be directly used for validation. However, the 2-D model predicts the same trends as shown in the experiments. The model also predicts a deviation from the "normal" material flow at certain combinations of welding parameters, suggesting a possible mechanism for the occurrence of some typical FSW defects. The next step has been the development of a three-dimensional process model. The simplified FSW tool has been designed as a flat shoulder rotating on the top of the workpiece and a rotating, cylindrical pin, which extends throughout the total height of the flow domain. The thermal boundary conditions at the tool and at the contact area to the backing plate have been varied to fit experimental data such as temperature profiles, torque and tool forces. General aspects of the experimentally visualized material flow pattern are confirmed by the 3-D model.

Reynolds, Anthony P.↗
DOE OSTI2021

Understanding Topological Pseudospin Transport in Van Der Waals' Materials

Because of symmetry, crystals often have degenerate valleys in the conduction or the valence band. This “valley” degree of freedom, similar to electronic charge and spin, has been proposed as an information carrier for new classes of electronic and optoelectronic devices. The basic requirement of information processing is to be able to create and manipulate a flow of valley pseudospin, i.e. valley pseudospin current. Valley pseudospin currents have been demonstrated in recent experiments in monolayer molybdenum disulfide and graphene on hexagonal boron nitride. However, the key fundamental questions regarding the nature of valley pseudospin transport remain open. This project will investigate the importance of Berry curvature effects in valley pseudospin transport and explore regimes for quantized valley Hall conductivity and pure valley pseudospin currents. The study will rely on combined optical and electrical transport techniques to create, manipulate and detect valley pseudospin currents in two-dimensional (2D) van der Waals’ materials of hexagonal structure. The insights provided by this research will deepen the understanding of valley pseudospin transport in 2D and help the development of novel valley-based technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Metalloborophenes: Structural Diversity and Emerging Properties of Metal–Boron Two‐Dimensional Frameworks

Metalloborophenes, an emerging subclass of 2D materials, have attracted growing attention owing to their exceptional structural diversity and highly tunable electronic and magnetic properties. Constructed from vacancy‐rich borophene frameworks stabilized by electron donation from incorporated metal atoms, metalloborophenes merge the chemical versatility of boron with the functional richness of metal dopants. The first experimental realization of Cu–borophene nanoribbons in 2024 marked a pivotal advance, confirming long‐standing theoretical predictions and revitalizing interest in this new frontier of boron‐based 2D chemistry. Despite this progress, most studies to date remain conceptual and theoretical, constrained by challenges in scalable synthesis, dopant precision, and substrate control. Computational investigations have revealed a broad landscape of stable metalloborophene structures, exhibiting metallic, semiconducting, and magnetic behavior across diverse dopant families, including alkali, alkaline‐earth, transition, and lanthanide elements. These tunable characteristics open promising avenues for applications in spintronics, catalysis, and hydrogen storage. This review provides a comprehensive overview of metalloborophenes, emphasizing the interplay between structure, stability, and functionality, and outlining future directions toward bridging predictive modeling with experimental realization of this rapidly evolving class of 2D materials.

2D materials↗
DOE OSTI2019

KCu 7 P 3 : A Two-Dimensional Noncentrosymmetric Metallic Pnictide

We introduce a 2D material, KCu 7 P 3 , with a noncentrosymmetric structure (trigonal space group P31m, a = 6.9637(2) Å, c = 24.1338 (10) Å), which forms both from a molten potassium polyphosphide flux and from the elements. This phase consists of infinite [KCu 7 P 3 ]– layers with hexagonal P sheets separated by K+ ions. The structure of the layers is unique yet related to both Cu 3 P and the CaCu 4 P 2 structure-types. Single-crystal refinement reveals extensive disorder within the Cu 3 P-like slabs. KCu 7 P 3 is paramagnetic and exhibits a room temperature resistivity of ~335 μΩ cm with a metal-like temperature dependence. The metallic character is backed by density functional theory electronic structure calculations. Hall and Seebeck effect measurements yield p-type behavior with a hole mobility of ~15 cm 2 V –1 s –1 at 300 K and a carrier concentration on the order of 10 21 cm –3 . KCu 7 P 3 is chemically stable in ambient conditions, as well as in aqueous neutral and acidic solutions.

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

Artificial neural network potentials for mechanics and fracture dynamics of two-dimensional crystals **

Understanding the mechanics and failure of materials at the nanoscale is critical for their engineering and applications. The accurate atomistic modeling of brittle failure with crack propagation in covalent crystals requires a quantum mechanics-based description of individual bond-breaking events. Artificial neural network potentials (NNPs) have emerged to overcome the traditional, physics-based modeling tradeoff between accuracy and accessible time and length scales. Previous studies have shown successful applications of NNPs for describing the structure and dynamics of molecular systems and amorphous or liquid phases of materials. However, their application to deformation and failure processes in materials is still uncommon. In this study, we discuss the apparent limitations of NNPs for the description of deformation and fracture under loadings and propose a way to generate and select training data for their employment in simulations of deformation and fracture simulations of crystals. We applied the proposed approach to 2D crystalline graphene, utilizing the density-functional tight-binding method for more efficient and extensive data generation in place of density functional theory. Then, we explored how the data selection affects the accuracy of the developed artificial NNPs. It revealed that NNP’s reliability should not only be measured based on the total energy and atomic force comparisons for reference structures but also utilize comparisons for physical properties, e.g. stress–strain curves and geometric deformation. In sharp contrast to popular reactive bond order potentials, our optimized NNP predicts straight crack propagation in graphene along both armchair and zigzag (ZZ) lattice directions, as well as higher fracture toughness of ZZ edge direction. Our study provides significant insight into crack propagation mechanisms on atomic scales and highlights strategies for NNP developments of broader materials.

2D materials↗
NASA NTRS1971

Adavanced RTG and thermoelectric materials study

A comprehensive, generalized two-dimensional RTG analysis computer program was developed. This program is capable of analyzing any specified RTG design under a wide range of transient as well as steady-state operating conditions. The feasibility of a new concept for the design of segmented (or single-phase) thermoelectric couples was demonstrated. A SiGe-PbTe segmented couple involving pressure contacted junctions at the intermediate- and hot-junction temperatures was successfully encapsulated in a hermetically sealed bellows enclosure. This bellows-encapsulated couple was operated between a hot- and cold-junction temperature of 1200 K and 450 K, respectively, with a measured energy conversion efficiency of 7.6 + or - .5 per cent. An experimental study of selected sublimation barrier schemes revealed that a significant reduction in the sublimation rate of p-type PbTe could be achieved by using multiple layers of SiO2 fibers. A comparison of the barrier effectiveness is given for three different barrier designs.

Eggers, P. E.↗
DOE OSTI2019

Modeling curved interfaces without element‐partitioning in the extended finite element method

Summary In this paper, we model holes and material interfaces (weak discontinuities) in two‐dimensional linear elastic continua using the extended finite element method on higher‐order (spectral) finite element meshes. Arbitrary parametric curves such as rational Bézier curves and cubic Hermite curves are adopted in conjunction with the level set method to represent curved interfaces. Efficient computation of weak form integrals with polynomial integrands is realized via the homogeneous numerical integration scheme—a method that uses Euler's homogeneous function theorem and Stokes' theorem to reduce integration to the boundary of the domain. Numerical integration on cut elements requires the evaluation of a one‐dimensional integral over a parametric curve, and hence, the need to partition curved elements is eliminated. To improve stiffness matrix conditioning, ghost penalty stabilization and the Jacobi preconditioner are used. For material interface problems, we develop an enrichment function that captures weak discontinuities on spectral meshes. Taken together, we show through numerical experiments that these advances deliver optimal algebraic rates of convergence with h ‐refinement ( p =1,2,…,5) and exponential rates of convergence with p ‐refinement ( p =1,2,…,7) for elastostatic problems with holes and material inclusions on Cartesian p th‐order spectral finite element meshes.

Chin, Eric B.↗
DOE OSTI2016

Directional interlayer spin-valley transfer in two-dimensional heterostructures

Van der Waals heterostructures formed by two different monolayer semiconductors have emerged as a promising platform for new optoelectronic and spin/valleytronic applications. In addition to its atomically thin nature, a two-dimensional semiconductor heterostructure is distinct from its three-dimensional counterparts due to the unique coupled spin-valley physics of its constituent monolayers. In this paper, we report the direct observation that an optically generated spin-valley polarization in one monolayer can be transferred between layers of a two-dimensional MoSe 2 –WSe 2 heterostructure. Using non-degenerate optical circular dichroism spectroscopy, we show that charge transfer between two monolayers conserves spin-valley polarization and is only weakly dependent on the twist angle between layers. Finally, our work points to a new spin-valley pumping scheme in nanoscale devices, provides a fundamental understanding of spin-valley transfer across the two-dimensional interface, and shows the potential use of two-dimensional semiconductors as a spin-valley generator in two-dimensional spin/valleytronic devices for storing and processing information.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Solid-State NMR Studies of Fossil Fuels using One- and Two-Dimensional Methods at High Magnetic Field

We examine the opportunities offered by advancements in solid-state NMR (SSNMR) methods, which increasingly rely on the use of high magnetic fields and fast magic angle spinning (MAS), in the studies of coals and other carbonaceous materials. The sensitivity of one- and two-dimensional experiments tested on several Argonne Premium coal samples is only slightly lower than that of traditional experiments performed at low magnetic fields in large MAS rotors, since higher receptivity per spin and the use of 1H detection of low-gamma nuclei can make up for most of the signal loss due to the small rotor size. The advantages of modern SSNMR methodology in these studies include improved resolution, simplicity of pulse sequences, and the possibility of using J-coupling during mixing.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Acoustic wave propagation in heterogeneous structures including experimental validation

A finite element model was developed to solve for the acoustic pressure and energy fields in a heterogeneous suppressor. The derivations from the governing equations assumed that the material properties could vary with position resulting in a heterogeneous variable property two-dimensional wave equation. This eliminated the necessity of finding the boundary conditions between different materials. For a two-media region consisting of part air and part bulk absorber, a model was used to describe the bulk absorber properties in two directions. Complex metallic structures inside the air duct are simulated by simply changing element properties from air to the structural material in a pattern to describe the desired shapes. To verify the numerical theory, experiments were conducted without flow in a rectangular duct with a single folded cavity mounted above the duct and absorbing material mounted inside a cavity. Changes in a nearly plane wave sound field were measured on the wall opposite the absorbing cavity. Fairly good agreement was found in the standing wave pattern upstream of the absorber and in the decay of pressure level opposite the absorber, as a function of distance along the duct. The finite element model provides a convenient method for evaluating the acoustic properties of bulk absorbers.

Baumeister, Kenneth J.↗
DOE OSTI2014

Second order symmetry-preserving conservative Lagrangian scheme for compressible Euler equations in two-dimensional cylindrical coordinates

In applications such as astrophysics and inertial confinement fusion, there are many three-dimensional cylindrical-symmetric multi-material problems which are usually simulated by Lagrangian schemes in the two-dimensional cylindrical coordinates. For this type of simulation, a critical issue for the schemes is to keep spherical symmetry in the cylindrical coordinate system if the original physical problem has this symmetry. In the past decades, several Lagrangian schemes with such symmetry property have been developed, but all of them are only first order accurate. In this paper, we develop a second order cell-centered Lagrangian scheme for solving compressible Euler equations in cylindrical coordinates, based on the control volume discretizations, which is designed to have uniformly second order accuracy and capability to preserve one-dimensional spherical symmetry in a two-dimensional cylindrical geometry when computed on an equal-angle-zoned initial grid. The scheme maintains several good properties such as conservation for mass, momentum and total energy, and the geometric conservation law. Several two-dimensional numerical examples in cylindrical coordinates are presented to demonstrate the good performance of the scheme in terms of accuracy, symmetry, non-oscillation and robustness. The advantage of higher order accuracy is demonstrated in these examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Two-dimensional vibrational-electronic spectroscopy

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Is 3D/2D Passivation a Secret to Success for Polycrystalline Thin-Film Solar Cells?

Three leading thin-film photovoltaic (PV) technologies - cadmium telluride (CdTe), CuIn1-xGaxSe2 (CIGS), and perovskite solar cells (PSCs) - are all polycrystalline, but otherwise appear to have little in common. A comprehensive examination of these technologies, however, reveals a common theme: the formation of two-dimensional (2D) van der Waals materials at three-dimensional (3D) absorber interfaces and grain boundaries. In CdTe, the 2D compound is CdCl2; in CIGS, it is XInSe2 (X= K, Rb, Cs) with X depending on the heavy-alkali post-deposition treatment used; and in lead halide PSCs, PbI2 forms naturally, but many new, more stable, 2D perovskites have also been incorporated. Generally, these 2D interfacial materials are present not by design, but instead have evolved from their 3D counterparts during standard device processing. Here, new data, together with evidence compiled from the literature, are presented to illustrate both the existence of 3D/2D interfaces in CdTe, CIGS, and PSCs, and their correlation with improved passivation and device performance. This suggests that 3D/2D passivation may be a heretofore unappreciated key to successful polycrystalline thin-film PV. Finally, the desired attributes of successful low-dimensional layers are presented with rational design strategies for next generation polycrystalline solar cells.

3D/2D↗
DOE OSTI2015

Electrical control of second-harmonic generation in a WSe 2 monolayer transistor

Nonlinear optical frequency conversion, in which optical fields interact with a nonlinear medium to produce new field frequencies, is ubiquitous in modern photonic systems. However, the nonlinear electric susceptibilities that give rise to such phenomena are often challenging to tune in a given material and, so far, dynamical control of optical nonlinearities remains confined to research laboratories as a spectroscopic tool. In this paper, we report a mechanism to electrically control second-order optical nonlinearities in monolayer WSe 2 , an atomically thin semiconductor. We show that the intensity of second-harmonic generation at the A-exciton resonance is tunable by over an order of magnitude at low temperature and nearly a factor of four at room temperature through electrostatic doping in a field-effect transistor. Such tunability arises from the strong exciton charging effects in monolayer semiconductors, which allow for exceptional control over the oscillator strengths at the exciton and trion resonances. The exciton-enhanced second-harmonic generation is counter-circularly polarized to the excitation laser due to the combination of the two-photon and one-photon valley selection rules, which have opposite helicity in the monolayer. Finally, our study paves the way towards a new platform for chip-scale, electrically tunable nonlinear optical devices based on two-dimensional semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Tuning the band gap of silicene by functionalisation with naphthyl and anthracyl groups

Silicene is a relatively new material consisting of a two-dimensional sheet of silicon atoms. Functionalisation of silicene with different chemical groups has been suggested as a way to tune its electronic properties. In this work, density functional theory calculations and ab initio molecular dynamics simulations are used to examine the effects of functionalisation with naphthyl or anthracyl groups, which are two examples of small polycyclic aromatic hydrocarbons (PAHs). Different attachment positions on the naphthyl and anthracyl groups were compared, as well as different thicknesses of the silicene nanosheet. It was found that the carbon attachment position farthest from the bond fusing the aromatic rings gave the more stable structures for both functional groups. All structures showed direct band gaps, with tuning of the band gap being achievable by increasing the length of the PAH or the thickness of the silicene. Hence, modifying the functional group or thickness of the silicene can both be used to alter the electronic properties of silicene making it a highly promising material for use in future electronic devices and sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A minimally invasive, efficient method for propagation of full-field uncertainty in solid dynamics

In this work, we present a minimally invasive method for forward propagation of material property uncertainty to full-field quantities of interest in solid dynamics. Full-field uncertainty quantification enables the design of complex systems where quantities of interest, such as failure points, are not known a priori. The method, motivated by the well-known probability density function (PDF) propagation method of turbulence modeling, uses an ensemble of solutions to provide the joint PDF of desired quantities at every point in the domain. A small subset of the ensemble is computed exactly, and the remainder of the samples are computed with approximation of the evolution equations based on those exact solutions. Although the proposed method has commonalities with traditional interpolatory stochastic collocation methods applied directly to quantities of interest, it is distinct and exploits the parameter dependence and smoothness of the driving term of the evolution equations. The implementation is model independent, storage and communication efficient, and straightforward. We demonstrate its efficiency, accuracy, scaling with dimension of the parameter space, and convergence in distribution with two problems: a quasi-one-dimensional bar impact, and a two material notched plate impact. For the bar impact problem, we provide an analytical solution to PDF of the solution fields for method validation. With the notched plate problem, we also demonstrate good parallel efficiency and scaling of the method.

42 ENGINEERING↗
DOE OSTI2017

Gate-tunable electron interaction in high-κ dielectric films

The two-dimensional (2D) logarithmic character of Coulomb interaction between charges and the resulting logarithmic confinement is a remarkable inherent property of high dielectric constant (high-k) thin films with far reaching implications. Most and foremost, this is the charge Berezinskii-Kosterlitz-Thouless transition with the notable manifestation, low-temperature superinsulating topological phase. Here we show that the range of the confinement can be tuned by the external gate electrode and unravel a variety of electrostatic interactions in high-k films. Lastly, our findings open a unique laboratory for the in-depth study of topological phase transitions and a plethora of related phenomena, ranging from criticality of quantum metal- and superconductor-insulator transitions to the effects of charge-trapping and Coulomb scalability in memory nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Two-Dimensional Superconductivity in the Cuprates Revealed by Atomic-Layer-by- Layer Molecular Beam Epitaxy

Various electronic phases displayed by cuprates that exhibit high temperature superconductivity continue to attract much interest. We provide a short review of several experiments that we have performed aimed at investigating the superconducting state in these compounds. Measurements on single-phase films, bilayers, and superlattices all point to the conclusion that the high-temperature superconductivity in these materials is an essentially quasi-two dimensional phenomenon. With proper control over the film growth, high-temperature superconductivity can exist in a single copper oxide plane with the critical temperatures as high as that achieved in the bulk samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗