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DOE OSTI2020

Revealing the Formation Energy–Exfoliation Energy–Structure Correlation of MAB Phases Using Machine Learning and DFT

MAB phases are popular as high-temperature materials with high damage tolerance and excellent electrical conductivity that are used to exfoliate two-dimensional (2D) transition metal borides (MBenes); a promising material for developing next- generation nanodevices. In this report, we explore the correlation between the formation energy, exfoliation energy and structural factors of MAB phases using DFT and machine learning. In order to do so, we developed three different machine learning models based on the support vector machine, deep neural network, and random forest regressor to study the stability of the MAB phases by calculating their formation energies. Furthermore, our support vector machine and deep neural network models are capable of predicting the formation energies with mean absolute errors less than 0.1 eV/atom. We demonstrated that the stability of a MAB phase for a given transition metal decreases when the A element changes from Al to Tl. The density functional theory (DFT) re- vealed that M-A and M-B bond strength strongly correlates with the stability of MAB phases. In addition, the exfoliation possibility of 2D MBenes becomes higher when the A element changes from Al to Tl due to weakening of M-A and M-B bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

Effect of Surface Nonequilibrium Thermochemistry in Simulation of Carbon Based Ablators

This study demonstrates that coupling of a material thermal response code and a flow solver using finite-rate gas/surface interaction model provides time-accurate solutions for multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal Response and Ablation Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas momentum conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of gas/surface interaction chemistry between air and carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was a Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Chen, Yih-Kang↗

NASA NTRS2001

A Curved, Elastostatic Boundary Element for Plane Anisotropic Structures

The plane-stress equations of linear elasticity are used in conjunction with those of the boundary element method to develop a novel curved, quadratic boundary element applicable to structures composed of anisotropic materials in a state of plane stress or plane strain. The curved boundary element is developed to solve two-dimensional, elastostatic problems of arbitrary shape, connectivity, and material type. As a result of the anisotropy, complex variables are employed in the fundamental solution derivations for a concentrated unit-magnitude force in an infinite elastic anisotropic medium. Once known, the fundamental solutions are evaluated numerically by using the known displacement and traction boundary values in an integral formulation with Gaussian quadrature. All the integral equations of the boundary element method are evaluated using one of two methods: either regular Gaussian quadrature or a combination of regular and logarithmic Gaussian quadrature. The regular Gaussian quadrature is used to evaluate most of the integrals along the boundary, and the combined scheme is employed for integrals that are singular. Individual element contributions are assembled into the global matrices of the standard boundary element method, manipulated to form a system of linear equations, and the resulting system is solved. The interior displacements and stresses are found through a separate set of auxiliary equations that are derived using an Airy-type stress function in terms of complex variables. The capabilities and accuracy of this method are demonstrated for a laminated-composite plate with a central, elliptical cutout that is subjected to uniform tension along one of the straight edges of the plate. Comparison of the boundary element results for this problem with corresponding results from an analytical model show a difference of less than 1%.

Smeltzer, Stanley S.↗

DOE OSTI2025

Multidimensional terahertz probes of quantum materials

Abstract Multidimensional spectroscopy has a long history originating from nuclear magnetic resonance, and has now found widespread application at infrared and optical frequencies as well. However, the energy scales of traditional multidimensional probes have been ill-suited for studying quantum materials. Recent technological advancements have now enabled extension of these multidimensional techniques to the terahertz frequency range, in which collective excitations of quantum materials are typically found. This Perspective introduces the technique of two-dimensional terahertz spectroscopy (2DTS) and the unique physics of quantum materials revealed by 2DTS spectra, accompanied by a selection of the rapidly expanding experimental and theoretical literature. While 2DTS has so far been primarily applied to quantum materials at equilibrium, we provide an outlook for its application towards understanding their dynamical non-equilibrium states and beyond.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2010

Computational Analysis of Arc-Jet Wedge Tests Including Ablation and Shape Change

Coupled fluid-material response analyses of arc-jet wedge ablation tests conducted in a NASA Ames arc-jet facility are considered. These tests were conducted using blunt wedge models placed in a free jet downstream of the 6-inch diameter conical nozzle in the Ames 60-MW Interaction Heating Facility. The fluid analysis includes computational Navier-Stokes simulations of the nonequilibrium flowfield in the facility nozzle and test box as well as the flowfield over the models. The material response analysis includes simulation of two-dimensional surface ablation and internal heat conduction, thermal decomposition, and pyrolysis gas flow. For ablating test articles undergoing shape change, the material response and fluid analyses are coupled in order to calculate the time dependent surface heating and pressure distributions that result from shape change. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator. Effects of the test article shape change on fluid and material response simulations are demonstrated, and computational predictions of surface recession, shape change, and in-depth temperatures are compared with the experimental measurements.

Goekcen, Tahir↗

DOE OSTI2023

Magnetic order in the two-dimensional metal-organic framework manganese pyrazinecarboxylate with Mn-Mn dimers

The magnetic properties of [Mn(pyrazinecarboxylate) 2 ] n , empirical formula C 10 H 6 MnN 4 O 4 , are investigated through susceptibility, heat capacity, and neutron scattering measurements. The structure consists of Mn-Mn dimers linked on a distorted 2D hexagonal structure. The weak out-of-plane interactions create a quasi-2D magnetic material within the larger three-dimensional metal-organic framework structure. Here, we show that this material undergoes a two-stage magnetic transition, related to the low dimensionality of the Mn lattice. First, at 5 K, which is assigned to the initial development of short-range order in the 2D layers. This is followed by long-range order at 3.3 K. Applied field measurements reveal the potential to induce magnetic transitions in moderately small fields of ~2 T. Neutron powder diffraction enabled the determination of a unique magnetic space group P2 1 '/c (No. 14.77) at 1.5 K. This magnetic structure consists of antiferromagnetically coupled Mn-Mn dimers with spins principally along the out-of-plane $a$ axis.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Reversible Formation of Silanol Groups in Two-Dimensional Siliceous Nanomaterials under Mild Hydrothermal Conditions

Monitoring the effects of mild hydrothermal conditions, in situ, on siliceous materials remains challenging using surface science techniques, which often require electrically conductive substrates. The emergence of two-dimensional (2-D) siliceous nanomaterials deposited on metal single crystals overcomes this limitation. Here, we use infrared reflection absorption spectroscopy (IRRAS) to study the effects of mild hydrothermal conditions, in situ, on 2-D model systems, namely, all-Si MFI nanosheets supported on Au(111) and a polymorphous bilayer silicate supported on Ru(0001). We find that the formation of silanol groups (SiOH) occurs at 473 and 573 K under a H 2 O pressure of 3 mbar in the MFI nanosheets, but not in the polymorphous bilayer silicate. The effects of mild hydrothermal conditions are reversible in the MFI nanosheets and do not result in framework degradation. Implications shown here provide a fundamental understanding of the impact of mild hydrothermal conditions on the 2-D siliceous nanomaterials and serve as a starting point when considering these effects on three-dimensional (3-D) ones.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1981

Manipulation of Light with Magneto-optic Stripe Domain Films

Magnetic diffraction grating materials, being developed to provide a simple means of deflecting light in a two dimensional, solid state fashion are discussed. The most promising material, for several applications, appears to be bismuth substituted iron garnet films in epitaxial form. Calculations indicate that deflection efficiency greater than 60% is possible in the near infrared region of the spectrum. Within the field of view of the deflector, measurements predict that 105 resolvable spots can be expected. Applications include: (1) general purpose deflection of free laser light, (2) image processing of extended sources such as transparencies, (3) programmable lensing, and (4) fiber optic matrix switching.

Torok, E. J.↗

DOE OSTI2020

Microstructural characterization of dendritic evolution using two-point statistics

Characterizing large four-dimensional materials datasets is difficult due to the presence of complex mi- crostructures and time-varying length scales. We showcase the use of two-point statistics as an efficient and un-biased way of extracting materials parameters from an Al-Cu alloy during solidification. The evo- lution of dendrite primary arm thickness, average secondary arm spacing, and average tip-to-tip spacing were tracked using two-point Pearson auto-correlations of scaled mean curvatures. Insights into compet- itive side-branching are also reported. We show both visually and quantitatively that most length scales change rapidly during early stages of dendritic growth, but slow as diffusion fields of dendrites overlap.

Aluminum alloys↗

DOE OSTI2021

Plasmonic waveguides from Coulomb-engineered two-dimensional metals

Abstract Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means of surrounding dielectric materials. Thus all physical properties which decisively depend on the exact structure of the electronic interactions can be in principle efficiently controlled and manipulated from the outside via Coulomb engineering. Here, we show how this concept can be used to create novel plasmonic waveguides in metallic layered materials. We discuss how dielectrically structured environments can be utilized to non-invasively confine plasmonic excitations in an unperturbed homogeneous metallic two-dimensional system by modifications of its many-body interactions. We define optimal energy ranges for this mechanism and demonstrate plasmonic confinement within several nanometers. In contrast to conventional functionalization mechanisms, this scheme relies on a purely many-body concept and does not involve any direct modifications to the active material itself.

Materials Science↗

DOE OSTI2021

Imaging two-dimensional generalized Wigner crystals

The Wigner crystal has fascinated condensed matter physicists for nearly 90 years. Signatures of two-dimensional (2D) Wigner crystals were first observed in 2D electron gases under high magnetic field, and recently reported in transition metal dichalcogenide moiré superlattices. Direct observation of the 2D Wigner crystal lattice in real space, however, has remained an outstanding challenge. Conventional scanning tunnelling microscopy (STM) has sufficient spatial resolution but induces perturbations that can potentially alter this fragile state. Here we demonstrate real-space imaging of 2D Wigner crystals in WSe 2 /WS 2 moiré heterostructures using a specially designed non-invasive STM spectroscopy technique. This employs a graphene sensing layer held close to the WSe 2 /WS 2 moiré superlattice. Local STM tunnel current into the graphene layer is modulated by the underlying Wigner crystal electron lattice in the WSe 2 /WS 2 heterostructure. Different Wigner crystal lattice configurations at fractional electron fillings of n = 1/3, 1/2 and 2/3, where n is the electron number per site, are directly visualized. The n = 1/3 and n = 2/3 Wigner crystals exhibit triangular and honeycomb lattices, respectively, to minimize nearest-neighbour occupations. The n = 1/2 state spontaneously breaks the original C3 symmetry and forms a stripe phase. Here our study lays a solid foundation for understanding Wigner crystal states in WSe 2 /WS 2 moiré heterostructures and provides an approach that is generally applicable for imaging novel correlated electron lattices in other systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Non-Ohmic negative longitudinal magnetoresistance in a two-dimensional electron gas

Negative longitudinal magnetoresistance (NLMR) has been reported in a variety of materials and has attracted extensive attention as an electrotransport hallmark of topological Weyl semimetals. However, its origin is still under debate. Here, we demonstrate that the NLMR in a two-dimensional electron gas can be influenced by the measurement current. While the NLMR persists up to 130 K, its magnitude and magnetic field response become dependent on the applied current below 60 K. The tunable NLMR at low and high currents can be best attributed to quantum interference and disorder scattering effects, respectively. This work uncovers non-Ohmic NLMR in a non-Weyl material and highlights potential effects of the measurement current in elucidating electrotransport phenomena. Here, we also demonstrate that NLMRs can be a valuable phenomenon in revealing the origins of other properties, such as negative MRs in perpendicular magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1992

Two-dimensional finite element model of the pultrusion process

Composite materials used in the fabrication of industrial products/components are under constant development. Applications vary widely from consumer products to high-performance aerospace components. The pultrusion process is one of the important methods of production of composite materials. In order to develop a fundamental understanding of this process, a computational model employing the finite element method is developed which enables a prediction of the material temperature and degree-of-cure at any time during the process. The model is comprehensive; it can readily be employed to perform parametric studies of the process and to aid in the development of efficient design procedures for this type of material system. Comparisons are made between model predictions and experimental results and good agreement is observed.

Hackett, Robert M.↗

DOE OSTI2020

Superselective Removal of Lead from Water by Two-Dimensional MoS 2 Nanosheets and Layer-Stacked Membranes

Point-of-use (POU) devices with satisfactory lead (Pb 2+ ) removal performance are urgently needed in response to recent outbreaks of lead contamination in drinking water. This study experimentally demonstrated the excellent lead removal capability of two-dimensional (2D) MoS 2 nanosheets in aqueous form and as part of a layer-stacked membrane. Among all materials ever reported in the literature, MoS 2 nanosheets exhibit the highest adsorption capacity (740 mg/g), and the strongest selectivity/affinity toward Pb 2+ with a distribution coefficient K d that is orders of magnitude higher than that of other lead adsorption materials (5.2 × 10 7 mL/g). Density functional theory (DFT) simulation was performed to complement experimental measurements and to help understand the adsorption mechanisms. The results confirmed that the cation selectivity of MoS 2 follows the order Pb 2+ > Cu 2+ >> Cd 2+ > Zn 2+ , Ni 2+ > Mg 2+ , K + , Ca 2+ . The membrane formed with layer-stacked MoS 2 nanosheets exhibited a high water flux (145 L/m 2 /h/bar), while effectively decreasing Pb 2+ concentration in drinking water from a few mg/L to less than 10 μg/L. The removal capacity of the MoS 2 membrane is a few orders of magnitude higher than that of other literature-reported membrane filters. Therefore, the layer-stacked MoS 2 membrane has great potential for POU removal of lead from drinking water.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Ion-Assisted Nanoscale Material Engineering in Atomic Layers

Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative effect on the design of multifunctional electrical and optical devices. Here, we present an ion-assisted synthetic technique that enables precise control over the material composition and energy landscape of two-dimensional (2D) atomic crystals. Our method transforms binary transition-metal dichalcogenides, like MoSe2, into ternary MoS2αSe2(1-α) alloys with systematically adjustable compositions, α. By piecewise assembly of the lateral, compositionally modulated MoS2αSe2(1-α) segments within 2D atomic layers, we present a synthetic pathway toward the realization of multicompositional designer materials. Our technique enables the fabrication of advanced 2D structures with arbitrary boundaries, dimensions as small as 30 nm, and fully customizable energy landscapes. Our optical characterizations further showcase the potential for implementing tailored optoelectronics in these engineered 2D crystals.

2D materials↗

NASA NTRS2012

Effect of Non-Equilibrium Surface Thermochemistry in Simulation of Carbon Based Ablators

This study demonstrates that coupling of a material thermal response code and a flow solver using non-equilibrium gas/surface interaction model provides time-accurate solutions for the multidimensional ablation of carbon based charring ablators. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and AblatioN Program (TITAN), which predicts charring material thermal response and shape change on hypersonic space vehicles. Its governing equations include total energy balance, pyrolysis gas mass conservation, and a three-component decomposition model. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation (DPLR) method. Loose coupling between the material response and flow codes is performed by solving the surface mass balance in DPLR and the surface energy balance in TITAN. Thus, the material surface recession is predicted by finite-rate gas/surface interaction boundary conditions implemented in DPLR, and the surface temperature and pyrolysis gas injection rate are computed in TITAN. Two sets of nonequilibrium gas/surface interaction chemistry between air and the carbon surface developed by Park and Zhluktov, respectively, are studied. Coupled fluid-material response analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities are considered. The ablating material used in these arc-jet tests was Phenolic Impregnated Carbon Ablator (PICA). Computational predictions of in-depth material thermal response and surface recession are compared with the experimental measurements for stagnation cold wall heat flux ranging from 107 to 1100 Watts per square centimeter.

Chen, Yih-Kanq↗

DOE OSTI2022

The exceedingly strong two-dimensional ferromagnetism in bi-atomic layer SrRuO 3 with a critical conduction transition

In recent years, few-layer or even monolayer ferromagnetic materials have drawn a great deal of attention due to the promising integration of two-dimensional (2D) magnets into next-generation spintronic devices. The SrRuO 3 monolayer is a rare example of stable 2D magnetism under ambient conditions, but only weak ferromagnetism or antiferromagnetism has been found. The bi-atomic layer SrRuO3 as another environmentally inert 2D magnetic system has been paid less attention heretofore. Here we study both the bi-atomic layer and monolayer SrRuO 3 in (SrRuO 3 ) n /(SrTiO 3 ) m (n = 1, 2) superlattices in which the SrTiO 3 serves as a non-magnetic and insulating space layer. Although the monolayer exhibits arguably weak ferromagnetism, we find that the bi-atomic layer exhibits exceedingly strong ferromagnetism with a T c of 125 K and a saturation magnetization of 1.2 μ B /Ru, demonstrated by both superconducting quantum interference device (SQUID) magnetometry and element-specific X-ray circular dichroism. Moreover, in the bi-atomic layer SrRuO 3 , we demonstrate that random fluctuations and orbital reconstructions inevitably occurring in the 2D limit are critical to the electrical transport, but are much less critical to the ferromagnetism. Our study demonstrates that the bi-atomic layer SrRuO 3 is an exceedingly strong 2D ferromagnetic oxide which has great potentials for applications of ultracompact spintronic devices.

36 MATERIALS SCIENCE↗

NASA NTRS2002

A Two-Dimensional Linear Bicharacteristic Scheme for Electromagnetics

The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on one-dimensional electromagnetic wave propagation problems. This memorandum extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors in two dimensions. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Both the Transverse Electric and Transverse Magnetic polarizations are considered. Computational requirements and a Fourier analysis are also discussed. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for two-dimensional model problems on uniform grids, and the Finite Difference Time Domain (FDTD) algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the two-dimensional explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has less phase velocity error.

Beggs, John H.↗