Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “three phase modeling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Theory of the charge density wave in A V 3 Sb 5 kagome metals

The family of metallic kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) was recently discovered to exhibit both superconductivity and charge order. The nature of the charge density wave (CDW) phase is presently unsettled, which complicates the interpretation of the superconducting ground state. In this paper, we use group theory and density functional theory (DFT) to derive and solve a phenomenological Landau model for this CDW state. The DFT results reveal three unstable phonon modes with the same in-plane momentum but different out-of-plane momenta, whose frequencies depend strongly on the electronic temperature. This is indicative of an electronically driven CDW, stabilized by features of the in-plane electronic dispersion. Motivated by the DFT analysis, we construct a Landau free-energy expansion for coupled CDW order parameters with wave vectors at the M and L points of the hexagonal Brillouin zone. We find an unusual trilinear term coupling these different order parameters, which can promote the simultaneous condensation of both CDWs even if the two modes are not nearly degenerate. We classify the different types of coupled multi-Q CDW orders, focusing on those that break the sixfold rotational symmetry and lead to a unit-cell doubling along all three crystallographic directions, as suggested by experiments. Here, we determine a region in parameter space, characterized by large nonlinear Landau coefficients, where these phases—dubbed staggered trihexagonal and staggered Star of David—are the leading instabilities of the system. Finally, we discuss the implications of our results for the kagome metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase

In this chapter we are presenting a brief review of the challenges encountered in the study of 4f and 5f block elements in the condensed phase. Their recovery, use in molten salt reactors and other interesting applications necessitate the use of molecular dynamics and large-scale models that take into account both the electronic structure and relativistic corrections. Sampling the multitude of electronic and atomic configurational states is at the heart of reliable predictions of structure, reactivity, dynamics and transport of heavy metals in complex environments. We present three examples that combine lanthanide elements with large scale models: i) our recent developments of a versatile adaptive learning method that enables global optimization in high dimensional spaces, ii) results of computed pKa values of lanthanide aqua complexes, and iii) structure and computed EXAFS of heavy elements in molten salts. The latter two employ our recently-optimized lanthanide pseudo-potentials and companion basis sets for condensed phase ab initio molecular dynamics.

Nguyen, Manh Thuong↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2023

EUTERPE: A global gyrokinetic code for stellarator geometry

The current state of the EUTERPE code is described with emphasis on the implemented models and their numerical implementation. The code solves the multi-species electromagnetic gyrokinetic equations in the full volume of a three-dimensional domain. Noise reduction of the particle-in-cell method is achieved by using a δf-method and Fourier filters. The field equations are discretized with B-splines and the resulting system of equations is solved iteratively. For linear simulations a phase-factor transformation is applied in order to strongly reduce the necessary grid resolution. Apart from the full gyrokinetic model, other numerically less expensive hybrid models are also implemented. They are mainly tailored for comparison with fluid theory and for studying the interaction of the bulk plasma with fast particles. The code is parallelized for CPUs by particle and domain decomposition. Good scalability up to several thousand nodes is demonstrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

X-Ray Afterglows from the Gamma-Ray Burst “Large-angle” Emission

In this work, we derive basic analytical results for the timing and decay of the gamma-ray burst (GRB) counterpart and delayed afterglow light curves for a brief emission episode from a relativistic surface endowed with angular structure, consisting of a uniform core of size ${\theta }_{c}$ (Lorentz factor ${{\rm{\Gamma }}}_{c}$ and surface emissivity ${i}_{\nu ^{\prime} }^{{\prime} }$ are angle independent) and an axially symmetric power-law envelope (${\rm{\Gamma }}\sim {\theta }^{-g}$). In this "large-angle emission" model, radiation produced during the prompt emission phase (GRB) at angles $\theta \gt {\theta }_{c}$ arrives at the observer well after the burst (delayed emission). The dynamical time range of the very fast decaying GRB "tail" and of the flat afterglow "plateau" and the morphology of the GRB counterpart/afterglow are all determined by two parameters: the core's parameter ${{\rm{\Gamma }}}_{c}{\theta }_{c}$ and the envelope's Lorentz factor index g, leading to three types of light curves that display three post-GRB phases (type 1: tail, plateau/slow decay, post-plateau/normal decay), two post-GRB phases (type 2: tail and fast decay), or just one (type 3: normal decay). We show how X-ray light-curve features can be used to determine core and envelope dynamical and spectral parameters. Testing of the large-angle emission model is done using the Swift/XRT X-ray emission of two afterglows of type 1 (GRB 060607A, GRB 061121), one of type 2 (GRB 061110A), and one of type 3 (GRB 061007). We find that the X-ray afterglows with plateaus require an envelope Lorentz factor ${\rm{\Gamma }}\sim {\theta }^{-2}$ and a comoving-frame emissivity ${i}_{\nu ^{\prime} }^{{\prime} }\sim {\theta }^{2}$; thus, for a typical afterglow spectrum ${F}_{\nu }\sim {\nu }^{-1}$, the lab-frame energy release is uniform over the emitting surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Updates to the Regional Seismic Travel Time (RSTT) Model: 1. Tomography

Abstract A function of global monitoring of nuclear explosions is the development of Earth models for predicting seismic travel times for more accurate calculation of event locations. Most monitoring agencies rely on fast, distance-dependent one-dimensional (1D) Earth models to calculate seismic event locations quickly and in near real-time. RSTT (Regional Seismic Travel Time) is a seismic velocity model and computer software package that captures the major effects of three-dimensional crust and upper mantle structure on regional seismic travel times, while still allowing for fast prediction speed (milliseconds). We describe updates to the RSTT model using a refined data set of regional phases (i.e., Pn, Pg, Sn, Lg) using the Bayesloc relative relocation algorithm. The tomographic inversion shown here acts to refine the previous RSTT public model ( rstt201404um ) and displays significant features related to areas of global tectonic complexity as well as further reduction in arrival residual values. Validation of the updated RSTT model demonstrates significant reduction in median epicenter mislocation (15.3 km) using all regional phases compared to the iasp91 1D model (22.1 km) as well as to the current station correction approach used at the Comprehensive Nuclear-Test-Ban Treaty Organization International Data Centre (18.9 km).

58 GEOSCIENCES↗
DOE OSTI2025

Climate models project increasing precipitation in the US Southwest in 2024–2100

We analyzed the measured precipitation in the southwestern US and found that, from 1900 to 2024, precipitation decreased at an average rate of − 1.2 cm per year per 100 years. The most significant precipitation decreases occurred in the three-month period from February to April. At the same time, precipitation during the southwestern monsoon season (July, August, and September) remained relatively stable. The ensemble mean of all CMIP6 (Coupled Model Intercomparison Project phase 6) climate models, along with the regression model incorporating anthropogenic aerosol (AER) and Pacific Decadal Oscillation (PDO) as predictors, projects precipitation to increase from 2024 to 2100. This projected precipitation increase relies on the anticipated decrease in emissions of anthropogenic aerosols, which is associated with the transition from fossil fuel burning to renewable and nuclear energy sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Boosting Barlow Twins Reduced Order Modeling for Machine Learning‐Based Surrogate Models in Multiphase Flow Problems

Abstract We present an innovative approach called boosting Barlow Twins reduced order modeling (BBT‐ROM) to enhance the reliability of machine learning surrogate models for multiphase flow problems. BBT‐ROM builds upon Barlow Twins reduced order modeling that leverages self‐supervised learning to effectively handle linear and nonlinear manifolds by constructing well‐structured latent spaces of input parameters and output quantities. To address the challenge of high contrast data in multiphase flow problems due to injection wells and faults, we employ a boosting algorithm within BBT‐ROM. This algorithm sequentially trains a set of weak models (i.e., inaccurate models), improving prediction accuracy through ensemble learning. To evaluate the performance of BBT‐ROM, we conduct three three‐dimensional multiphase flow problems, including waterflooding and geologic carbon storage (GCS), with varying numbers of input parameter cases and model domain features. The results demonstrate that BBT‐ROM excels at predicting non‐wetting phase saturation (e.g., oil or saturation) and fluid pressure, with average relative errors ranging from 0.5% to 3%. Importantly, BBT‐ROM showcases robustness when faced with limited input parameter space during GCS testing.

58 GEOSCIENCES↗
DOE OSTI2021

An integrated Imaging and Modeling Toolbox for Accelerated Development of Root-focused Crops at Field Scales

This project, led by Yuxin Wu at the LBNL, was proposed to develop an integrated imaging-modeling toolbox allowing for accelerated development of root-focused crops at field scales. Our approach is based on a novel root phenotyping method we termed Tomographic Electrical Rhizosphere Imaging (TERI), which provides advanced phenotyping of key root traits by sensing the electrical impedance response of roots and soil to external electrical excitations, and mapping these responses to root and soil properties. The role of Noble Research Institute in this project is to assist TERI model establishment and validation by collecting various above- and below-ground traits data from container- and field-grown plants (mainly wheat). Over the last three years, Noble Research Institute has conducted 3 phases of experiments as proposed including: (Phase 1) greenhouse and hoop-house experiments in wheat and pecan plants grown under controlled container-grown conditions; (Phase 2) space-planted individual plant field experiment using different wheat varieties; and (Phase 3) small-plot planted field experiment using different wheat varieties, as well as using different small grains species including wheat, rye, triticale, oat and barley for increasing plant variation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Sensitivity Analysis of Fluid–Fluid Interfacial Area, Phase Saturation and Phase Connectivity on Relative Permeability Estimation Using Machine Learning Algorithms

Recent studies have shown that relative permeability can be modeled as a state function which is independent of flow direction and dependent upon phase saturation (S), phase connectivity (X), and fluid–fluid interfacial area (A). This study evaluates the impact of each of the three state parameters (S, X, and A) in the estimation of relative permeability. The relative importance of the three state parameters in four separate quadrants of S-X-A space was evaluated using a machine learning algorithm (out-of-bag predictor importance method). The results show that relative permeability is sensitive to all the three parameters, S, X, and A, with varying magnitudes in each of the four quadrants at a constant value of wettability. We observe that the wetting-phase relative permeability is most sensitive to saturation, while the non-wetting phase is most sensitive to phase connectivity. Although the least important, fluid–fluid interfacial area is still important to make the relative permeability a more exact state function.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A Novel Experimental Approach to Understand the Transport of Nanodrugs

Nanoparticle-based drugs offer attractive advantages like targeted delivery to the diseased site and size and shape-controlled properties. Therefore, understanding the particulate flow of the nanodrugs is important for effective delivery, accurate prediction of required dosage, and developing efficient drug delivery platforms for nanodrugs. In this study, the transport of nanodrugs including flow velocity and deposition is investigated using three model metal oxide nanodrugs of different sizes including iron oxide, zinc oxide, and combined Cu-Zn-Fe oxide synthesized via a modified polyol approach. The hydrodynamic size, size, morphology, chemical composition, crystal phase, and surface functional groups of the water-soluble nanodrugs were characterized via dynamic light scattering, transmission electron microscopy, scanning electron microscopy-energy dispersive X-ray, X-ray diffraction, and fourier transform infrared spectroscopy, respectively. Two different biomimetic flow channels with customized surfaces are developed via 3D printing to experimentally monitor the velocity and deposition of the different nanodrugs. A diffusion dominated mechanism of flow is seen in size ranges 92 nm to 110 nm of the nanodrugs, from the experimental velocity and mass loss profiles. The flow velocity analysis also shows that the transport of nanodrugs is controlled by sedimentation processes in the larger size ranges of 110–302 nm. However, the combined overview from experimental mass loss and velocity trends indicates presence of both diffusive and sedimentation forces in the 110–302 nm size ranges. It is also discovered that the nanodrugs with higher positive surface charges are transported faster through the two test channels, which also leads to lower deposition of these nanodrugs on the walls of the flow channels. The results from this study will be valuable in realizing reliable and cost-effective in vitro experimental approaches that can support in vivo methods to predict the flow of new nanodrugs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Coexistence of non-Abelian chiral spin liquid and magnetic order in a spin-1 antiferromagnet

We study the ground-state properties of a spin-1 Heisenberg model on a square lattice with the first- and second-nearest-neighbor antiferromagnetic couplings $J_1$ and $J_2$ and a three-spin scalar chirality term $J_\chi$. Using the density matrix renormalization group calculation, we map out a global phase diagram including various magnetic order phases and an emergent quantum spin liquid phase. The nature of the spin liquid is identified as a bosonic non-Abelian Moore-Read state from the fingerprint of the entanglement spectra and identification of a full set of topological sectors. We further unveil a stripe magnetic order coexisting with this spin liquid. Furthermore, our results not only establish a rare example of non-Abelian spin liquids in simple spin systems but also demonstrate the coexistence of fractionalized excitations and magnetic order beyond mean-field descriptions.

2-dimensional systems↗
DOE OSTI2021

Elucidating Mass Transport Regimes in Gas Diffusion Electrodes for CO 2 Electroreduction

Gas diffusion electrodes (GDEs) have shown promising performance for the electrochemical reduction of CO 2 (CO 2 R). In this study, a resolved, pore scale model of electrochemical reduction of CO 2 within a liquid-filled catalyst layer is developed. Three CO 2 mass transport regimes are identified in which the CO 2 penetration depth is controlled by CO 2 consumption in the electrolyte, CO 2 conversion along the solid-electrolyte double-phase boundaries (DPBs), and CO 2 conversion concentrated around the gas–solid–electrolyte triple-phase boundaries (TPBs). While it is possible for CO 2 R to be localized around the TPBs, in systems with submicron pore radii operating at <1 A cm –2 CO 2 R will be distributed across the DPBs within the catalyst layer. This validates the assumption of pore-scale uniformity implicit in popular, volume-averaged GDE models. Overall, the CO 2 conversion efficiency depends strongly on the governing mass transport regime, and operational-phase diagrams are constructed to guide the catalyst layer design.

10 SYNTHETIC FUELS↗
DOE OSTI2020

Effect of Computational Schemes on Coupled Flow and Geo-Mechanical Modeling of CO 2 Leakage through a Compromised Well

Carbon capture, utilization, and storage (CCUS) describes a set of technically viable processes to separate carbon dioxide (CO 2 ) from industrial byproduct streams and inject it into deep geologic formations for long-term storage. Legacy wells located within the spatial domain of new injection and production activities represent potential pathways for fluids (i.e., CO 2 and aqueous phase) to leak through compromised components (e.g., through fractures or micro-annulus pathways). The finite element (FE) method is a well-established numerical approach to simulate the coupling between multi-phase fluid flow and solid phase deformation interactions that occur in a compromised well system. We assumed the spatial domain consists of a three-phases system: a solid, liquid, and gas phase. For flow in the two fluids phases, we considered two sets of primary variables: the first considering capillary pressure and gas pressure (PP) scheme, and the second considering liquid pressure and gas saturation (PS) scheme. Fluid phases were coupled with the solid phase using the full coupling (i.e., monolithic coupling) and iterative coupling (i.e., sequential coupling) approaches. The challenge of achieving numerical stability in the coupled formulation in heterogeneous media was addressed using the mass lumping and the upwinding techniques. Numerical results were compared with three benchmark problems to assess the performance of coupled FE solutions: 1D Terzaghi’s consolidation, Liakopoulos experiments, and the Kueper and Frind experiments. We found good agreement between our results and the three benchmark problems. For the Kueper and Frind test, the PP scheme successfully captured the observed experimental response of the non-aqueous phase infiltration, in contrast to the PS scheme. These exercises demonstrate the importance of fluid phase primary variable selection for heterogeneous porous media. We then applied the developed model to the hypothetical case of leakage along a compromised well representing a heterogeneous media. Considering the mass lumping and the upwinding techniques, both the monotonic and the sequential coupling provided identical results, but mass lumping was needed to avoid numerical instabilities in the sequential coupling. Additionally, in the monolithic coupling, the magnitude of primary variables in the coupled solution without mass lumping and the upwinding is higher, which is essential for the risk-based analyses.

deformation flow↗
DOE OSTI2021

Robust d-Wave Superconductivity in the Square-Lattice t–J Model

Unravelling competing orders emergent in doped Mott insulators and their interplay with unconventional superconductivity is one of the major challenges in condensed matter physics. Here, to explore the possible superconducting state in a doped Mott insulator, we study the square-lattice t-J model with both the nearest-neighbor and next-nearest-neighbor electron hoppings and spin interactions. By using the state-of-the-art density matrix renormalization group calculation with imposing charge U(1) and spin SU(2) symmetries on the six-leg cylinders, we establish a quantum phase diagram including three phases: a stripe charge density wave phase, a superconducting phase without static charge order, and a superconducting phase coexistent with a weak charge stripe order. Crucially, we demonstrate that the superconducting phase has a power-law pairing correlation that decays much slower than the charge density and spin correlations, which is a quasi-1D descendant of the uniform d-wave superconductor in two dimensions. These findings reveal that enhanced charge and spin fluctuations with optimal doping is able to produce robust d-wave superconductivity in doped Mott insulators, providing a foundation for connecting theories of superconductivity to models of strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Projected Changes in Temperature and Precipitation Over the United States, Central America, and the Caribbean in CMIP6 GCMs

The Coupled Model Intercomparison Project Phase 6 (CMIP6) dataset is used to examine projected changes in temperature and precipitation over the United States (U.S.), Central America and the Caribbean. The changes are computed using an ensemble of 31 models for three future time slices (2021–2040, 2041–2060, and 2080–2099) relative to the reference period (1995–2014) under three Shared Socioeconomic Pathways (SSPs; SSP1-2.6, SSP2-4.5, and SSP5-8.5). The CMIP6 ensemble reproduces the observed annual cycle and distribution of mean annual temperature and precipitation with biases between – 0.93 and 1.27 °C and – 37.90 to 58.45%, respectively, for most of the region. However, modeled precipitation is too large over the western and Midwestern U.S. during winter and spring and over the North American monsoon region in summer, while too small over southern Central America. Temperature is projected to increase over the entire domain under all three SSPs, by as much as 6 °C under SSP5-8.5, and with more pronounced increases in the northern latitudes over the regions that receive snow in the present climate. Annual precipitation projections for the end of the twenty-first century have more uncertainty, as expected, and exhibit a meridional dipole-like pattern, with precipitation increasing by 10–30% over much of the U.S. and decreasing by 10–40% over Central America and the Caribbean, especially over the monsoon region. Seasonally, precipitation over the eastern and central subregions is projected to increase during winter and spring and decrease during summer and autumn. Over the monsoon region and Central America, precipitation is projected to decrease in all seasons except autumn. The analysis was repeated on a subset of 9 models with the best performance in the reference period; however, no significant difference was found, suggesting that model bias is not strongly influencing the projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Structure of chalcogen overlayers on Au(111): Density functional theory and lattice-gas modeling

Ordering of different chalcogens, S, Se, and Te, on Au(111) exhibit broad similarities but also some distinct features, which must reflect subtle differences in relative values of the long-range pair and many-body lateral interactions between adatoms. We develop lattice-gas (LG) models within a cluster expansion framework, which includes about 50 interaction parameters. These LG models are developed based on density functional theory (DFT) analysis of the energetics of key adlayer configurations in combination with the Monte Carlo (MC) simulation of the LG models to identify statistically relevant adlayer motifs, i.e., model development is based entirely on theoretical considerations. The MC simulation guides additional DFT analysis and iterative model refinement. Given their complexity, development of optimal models is also aided by strategies from supervised machine learning. The model for S successfully captures ordering motifs over a broader range of coverage than achieved by previous models, and models for Se and Te capture the features of ordering, which are distinct from those for S. More specifically, the modeling for all three chalcogens successfully explains the linear adatom rows (also subtle differences between them) observed at low coverages of ~0.1 monolayer. The model for S also leads to a new possible explanation for the experimentally observed phase with a (5 × 5)-type low energy electron diffraction (LEED) pattern at 0.28 ML and to predictions for LEED patterns that would be observed with Se and Te at this coverage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Magnetic field induced partially polarized chiral spin liquid in a transition metal dichalcogenide moiré system

As one of the most intriguing states of matter, the chiral spin liquid (CSL) has attracted much scientific interest while its existence and mechanism in crystalline strongly correlated systems remain hotly debated. On the other hand, strong correlation driven emergent phenomena can be realized in twisted transition metal dichalcogenide bilayers with a tremendously tunable large length scale providing a new platform for the emergence of CSLs. Here, we focus on a strongly correlated model relevant to heterobilayer WSe 2 /MoSe 2 and investigate the Mott insulating phase at half filling under an out-of-plane magnetic field. Considering both its orbital and spin Zeeman effects we identify three conventionally ordered phases including a 120° Néel phase, a stripe phase, and an up-up-down phase. For intermediate fields an emergent quantum spin liquid phase is identified with partial spin polarization. We further characterize its topological nature as the v = 1/2 Laughlin CSL through the topological entanglement spectrum and quantized spin pumping under spin flux insertion. In addition, we map out the quantum phase diagram for different twisted angles in an experimentally accessible parameter regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗