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At least 379 records · Page 21

All sources NASA NTRS DOE OSTI

DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Simulation of pellet ELM triggering in low-collisionality, ITER-like discharges

3D nonlinear, as well as 2D linear M3D-C1 simulations are used to model ELM triggering by small pellets in DIII-D discharges in the ITER relevant, peeling-limited pedestal stability regime. A critical pellet size threshold is found in both experiment and modeling depending on pedestal conditions, pellet velocity and injection direction. Using radial injection at the outboard midplane, the threshold is determined by M3D-C1 for multiple time slices of a DIII-D low-collisionality discharge that has pellet ELM triggering. Experimental observations show that a larger pellet size than the standard 1.3 mm diameter is necessary for ELM triggering; 1.8 mm pellets triggered several ELMs in cases where a smaller pellet failed. The M3D-C1 simulations are in good agreement with these observations. While the 2D linear simulations give insight into the change of growth rates for various toroidal modes with pellet size, the 3D nonlinear simulations apply a pellet ablation model that mimics the actual injection with good match to the experiment. The 3D nonlinear simulation confirms the pellet ELM triggering for a pellet size larger than the threshold found by the linear simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Hydrology controls thermokarst and alters carbon cycling and methane emissions in peatlands near the southern limit of permafrost

Permafrost peatlands store vast amounts of frozen carbon across northern landscapes. When ground ice melts, surface subsidence produces thermokarst landforms that expand wetlands at the edges of permafrost plateaus. Thermokarst represents an accelerating climate feedback, but uncertainties remain about how ground ice, hydrology, and vegetation interact to shape landscape change and carbon fluxes. We extended the process-based model ecosys to simulate thermokarst dynamics in laterally coupled 2D transects at a well-characterized boreal peatland site in Canada’s Northwest Territories. After benchmarking against site observations, we varied ground ice content and hydrologic boundary conditions across ranges typical near the southern permafrost limit. Simulations revealed distinct degradation regimes governed by the elevation difference between the frost table and the external water table. Rates of lateral retreat, the thaw-driven encroachment of wetlands into adjacent plateaus, ranged from 0 to >2 m yr −1 under identical weather forcing, consistent with observations and highlighting the strong role of WT and ground ice. Simulated vegetation dynamics indicate that black spruce mortality cannot be explained by anoxia alone, pointing to additional stressors such as root damage, pathogens, or physical destabilization. Despite large hydrologic shifts, net ecosystem CO 2 exchange remained a slight sink after collapse, while methane (CH 4 ) emissions rose by one to two orders of magnitude. As a result, lateral retreat substantially increases the greenhouse warming potential of permafrost peatlands (1.7 million km 2 in area), with simulated emissions of 0.1–10 Mt CO 2 -eq decade −1 depending on hydrology and retreat rates. These results underscore the need to account for both ground ice and hydrologic dynamics when assessing thermokarst-driven climate feedbacks.

carbon cycling↗

DOE OSTI2021

High-Entropy 2D Carbide MXenes: TiVNbMoC 3 and TiVCrMoC 3

Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, are a fast-growing family of 2D materials. MXenes 2D flakes have n + 1 (n = 1-4) atomic layers of transition metals interleaved by carbon/nitrogen layers, but to-date remain limited in composition to one or two transition metals. In this study, by implementing four transition metals, we report the synthesis of multi-principal-element high-entropy M 4 C 3 T x MXenes. Specifically, we introduce two high-entropy MXenes, TiVNbMoC 3 T x and TiVCrMoC 3 T x , as well as their precursor TiVNbMoAlC 3 and TiVCrMoAlC 3 high-entropy MAX phases. We used a combination of real and reciprocal space characterization (X-ray diffraction, X-ray photoelectron spectroscopy, energy dispersive X-ray spectroscopy, and scanning transmission electron microscopy) to establish the structure, phase purity, and equimolar distribution of the four transition metals in high-entropy MAX and MXene phases. We use first-principles calculations to compute the formation energies and explore synthesizability of these high-entropy MAX phases. We also show that when three transition metals are used instead of four, under similar synthesis conditions to those of the four-transition-metal MAX phase, two different MAX phases can be formed (i.e., no pure single-phase forms). This finding indicates the importance of configurational entropy in stabilizing the desired single-phase high-entropy MAX over multiphases of MAX, which is essential for the synthesis of phase-pure high-entropy MXenes. The synthesis of high-entropy MXenes significantly expands the compositional variety of the MXene family to further tune their properties, including electronic, magnetic, electrochemical, catalytic, high temperature stability, and mechanical behavior.

2D materials↗

NASA NTRS2011

Improved Calibration of Modeled Discharge and Storage Change in the Atchafalaya Floodplain Using SAR Interferometry

This study focuses on the feasibility of using SAR interferometry to support 2D hydrodynamic model calibration and provide water storage change in the floodplain. Two-dimensional (2D) flood inundation modeling has been widely studied using storage cell approaches with the availability of high resolution, remotely sensed floodplain topography. The development of coupled 1D/2D flood modeling has shown improved calculation of 2D floodplain inundation as well as channel water elevation. Most floodplain model results have been validated using remote sensing methods for inundation extent. However, few studies show the quantitative validation of spatial variations in floodplain water elevations in the 2D modeling since most of the gauges are located along main river channels and traditional single track satellite altimetry over the floodplain are limited. Synthetic Aperture Radar (SAR) interferometry recently has been proven to be useful for measuring centimeter-scale water elevation changes over the floodplain. In the current study, we apply the LISFLOOD hydrodynamic model to the central Atchafalaya River Basin, Louisiana, during a 62 day period from 1 April to 1 June 2008 using two different calibration schemes for Manning's n. First, the model is calibrated in terms of water elevations from a single in situ gauge that represents a more traditional approach. Due to the gauge location in the channel, the calibration shows more sensitivity to channel roughness relative to floodplain roughness. Second, the model is calibrated in terms of water elevation changes calculated from ALOS PALSAR interferometry during 46 days of the image acquisition interval from 16 April 2008 to 1 June 2009. Since SAR interferometry receives strongly scatters in floodplain due to double bounce effect as compared to specular scattering of open water, the calibration shows more dependency to floodplain roughness. An iterative approach is used to determine the best-fit Manning's n for the two different calibration approaches. Results suggest similar floodplain roughness but slightly different channel roughness. However, application of SAR interferometry provides a unique view of the floodplain flow gradients, not possible with a single gauge calibration. These gradients, allow improved computation of water storage change over the 46-day simulation period. Overall, the results suggest that the use of 2D SAR water elevation changes in the Atchafalaya basin offers improved understanding and modeling of floodplain hydrodynamics.

Jung, Hahn Chul↗

DOE OSTI2022

Titanium Carbide MXene Hole Contacts for CdTe Photovoltaics

CdTe is a high‐efficiency thin‐film photovoltaic technology that has seen tremendous commercial success over the past decade. Yet despite the improvement of other device characteristics, the fabrication of an ohmic hole back contact layer has remained a challenge due to the high ionization potential of CdTe, which limits the external potential that can be feasibly reached even as other characteristics of the device improve. MXenes, a family of 2D materials with rapidly growing scientific and commercial interest, offer a promising route to forming low‐cost, low‐barrier contacts due to their demonstrated high work function, metallic conductivity, and facile solution processing from benign solvents. Here, it is shown that Ti 3 C 2 T x MXene films processed from an aqueous colloidal dispersion can perform as a highly efficient hole contact material for CdTe solar cells, resulting in high power‐conversion efficiencies. The role of the Schottky barrier formation in Ti 3 C 2 T x ‐contacted CdTe devices is probed, and potential pathways for the future development of this potent combination of materials are elucidated. The modularity of the expansive MXene family of materials presents a promising strategy for developing next‐generation hole contacts for CdTe solar cells.

14 SOLAR ENERGY↗

DOE OSTI2020

Building bulk geometry from the tensor Radon transform

Using the tensor Radon transform and related numerical methods, we study how bulk geometries can be explicitly reconstructed from boundary entanglement entropies in the specific case of AdS 3 /CFT 2 . We find that, given the boundary entanglement entropies of a 2d CFT, this framework provides a quantitative measure that detects whether the bulk dual is geometric in the perturbative (near AdS) limit. In the case where a well-defined bulk geometry exists, we explicitly reconstruct the unique bulk metric tensor once a gauge choice is made. We then examine the emergent bulk geometries for static and dynamical scenarios in holography and in many-body systems. Apart from the physics results, our work demonstrates that numerical methods are feasible and effective in the study of bulk reconstruction in AdS/CFT.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Emergent unitarity in de Sitter from matrix integrals

We study Jackiw-Teitelboim gravity with positive cosmological constant as a model for de Sitter quantum gravity. We focus on the quantum mechanics of the model at past and future infinity. There is a Hilbert space of asymptotic states and an infinite-time evolution operator between the far past and far future. This evolution is not unitary, although we find that it acts unitarily on a subspace up to non-perturbative corrections. These corrections come from processes which involve changes in the spatial topology, including the nucleation of baby universes. There is significant evidence that this 1+1 dimensional model is dual to a 0+0 dimensional matrix integral in the double-scaled limit. So the bulk quantum mechanics, including the Hilbert space and approximately unitary evolution, emerge from a classical integral. We find that this emergence is a robust consequence of the level repulsion of eigenvalues along with the double scaling limit, and so is rather universal in random matrix theory.

2D gravity↗

DOE OSTI2020

High-Performance Solid-State Lithium-Ion Battery with Mixed 2D and 3D Electrodes

It is well established that the miniaturization of batteries has not kept pace with the miniaturization of electronics. Three-dimensional (3D) batteries, which were developed with the intent of improving microbattery performance, have had limited success because of fabrication challenges and material constraints. Solid-state, 3D batteries have been particularly susceptible to these shortcomings. In this paper we demonstrate that the incorporation of a high conductivity, solid electrolyte is the key to achieving a non-planar solid-state battery with high areal-capacity and high power-density. The model, 2.5D platform used in this study is a modification of the more typical 3D configuration in that it is comprised of a cathode array of pillars (3D) and a planar (2D) anode. This 2.5D geometry exploits the use of a high conductivity, ionogel electrolyte (10 -3 S cm -1 ) which interpenetrates the 3D electrode array. The 2.5D battery offers high areal energy densities from the post array while the high-conductivity, solid electrolyte enables high power densities (3.7 mWh cm -2 at 2.8 mW cm -2 ). Here, the reported solid-state 2.5D device exceeds the energy and power densities of any 3D solid-state system and the derived multiphysics model provides guidance for achieving significantly higher energy and power densities.

2.5D batteries↗

DOE OSTI2022

Strong laser polarization control of coherent phonon excitation in van der Waals material Fe 3 GeTe 2

Optical manipulation of coherent phonon frequency in two-dimensional (2D) materials could advance the development of ultrafast phononics in atomic-thin platforms. However, conventional approaches for such control are limited to doping, strain, structural or thermal engineering. Here, we report the experimental observation of strong laser-polarization control of coherent phonon frequency through time-resolved pump-probe spectroscopic study of van der Waals (vdW) materials Fe 3 GeTe 2 . When the polarization of the pumping laser with tilted incidence is swept between in-plane and out-of-plane orientations, the frequencies of excited phonons can be monotonically tuned by as large as 3% (~100 GHz). Our first-principles calculations suggest the strong planar and vertical inter-atomic interaction asymmetry in layered materials accounts for the observed polarization-dependent phonon frequencies, as in-plane/out-of-plane polarization modifies the restoring force of the lattice vibration differently. Our work provides insightful understanding of the coherent phonon dynamics in layered vdW materials and opens up new avenues to optically manipulating coherent phonons.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Expanding the color palette of bicolor-emitting nanocrystals

Owing to their bright and tunable luminescence spectra, nanocrystals appear as a unique playground for light source design. Displays and lighting require white light sources that combine several narrow lines. As Kasha's rule prevents the emission of hot carriers, blends of multiple nanocrystal populations are currently the obvious strategy for broad-band source design. However, a few reports suggest that bicolor emission can also be obtained from a single particle even under weak excitation if a careful design of the exciton scattering mechanism sufficiently slows down its relaxation pathways. A key challenge remains to maintain quantum confinement for color tunability in the same structure, while simultaneously achieving a large size to leverage the critical, slower exciton diffusion or relaxation down to the ground state. In this work, we demonstrate that 2D nanoplatelets offer an original opportunity for the design of confined and large heterostructures. We demonstrate that bicolor emission is not limited to green–red pair and show that blue–yellow and purple–green emissions can be obtained from CdSe/CdTe/CdSe core/crown/crown and CdSe/CdS core/crown heterostructures, respectively.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Electronic and catalytic engineering in two-dimensional vdW metal–organic frameworks through alloying

Bimetallic metal-organic framework (MOF s ) alloys, in which heterogeneous metal clusters are incorporated into their backbone, are capable of highly selective separations and catalysis. Due to limitations in our fundamental understanding of their alloying, however, established methods result in phase-separated or amorphous two-dimensional (2D) MOF s or lack precise control over alloy ratios. Here, our results demonstrate 2D MOF alloys where metal cation ratios (M 1 and M 2 ) in M 1 xM 2 1-x BDC (M 1 or M 2 = Zn, Cu, Ni, Co, Fe, Mn) can be engineered on demand by controlling the metal salt dissociation constants. Resulting MOF alloys exhibit a highly 2D nature with excellent crystallinity and minute control over metal cation ratios. Overall, our experimental and theoretical results show that their electronic bandgaps and photoexcited carrier lifetimes can be engineered by metal cation alloying. Interestingly, 2D alloyed MOF s enable high-efficiency photo-catalytic water reduction performance in Co/Ni MOF alloys owing to the spatially separated metal clusters in 2D MOF alloys.

2D materials↗

DOE OSTI2022

Stability, metallicity, and magnetism in niobium silicide nanofilms

Modern superconducting qubits based on two-dimensional (2D) transmons typically involve the growth of Nb thin films on high-resistivity Si substrates. Since imperfections at the Nb-Si heterointerface have been implicated as a source of two-level systems that limit quantum coherence times, detailed characterization and understanding of niobium silicide interfacial layers are critical to improving superconducting qubit technology. While bulk binary intermetallic niobium silicide phases are well understood, the thermodynamic phase stability and properties of ultrathin niobium silicides, such as those found at the Nb-Si heterointerface in 2D transmons, have not yet been explored. Here, we report finite-sized effects for ultrathin niobium silicide films using density functional theory calculations and predict nanoscale stabilization of Nb 6 Si 5 over the bulk α-Nb 5 Si 3 phase. This result is consistent with our experimental observations of a niobium silicide interfacial layer between a sputtered Nb thin film and the underlying Si substrate. Furthermore, our calculations show that Nb 6 Si 5 nanofilms are nonmagnetic, making them superior to nanofilms of α-Nb 5 Si 3 that exhibit antiferromagnetic correlations detrimental to long coherence times in superconducting qubits. Furthermore, by providing atomic-scale insight into niobium silicide nanofilms, this paper can help guide ongoing efforts to optimize Nb-Si heterointerfaces for long coherence times in superconducting qubits.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Two-dimensional shaping of Solov'ev equilibrium with vacuum using external coils

In this work, we demonstrate a method for constructing the Solov'ev equilibrium with any given 2D shape surrounded by a vacuum region using external poloidal field coils, based on the method previously developed by T. Xu and R. Fitzpatrick [Nuclear Fusion, 59, 064002 (2019)]. The computational domain consists of two parts: the plasma region, where the solution is the same as the Solov'ev solution, and the vacuum region, where the magnetic field generated by external coils as well as plasma current is determined using the Green function method through a matching condition near the separatrix. However, the method is not limited to the Solov'ev equilibrium in particular. In conclusion, the accuracy, efficiency, and robustness of such a scheme suggest that this method may be applied to the 2D shaping of a tokamak plasma with a vacuum region using external coils in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Thermal hysteresis controlled reconfigurable MoS 2 nanomechanical resonators

Two-dimensional (2D) structures from layered materials have enabled a number of novel devices including resonant nanoelectromechanical systems (NEMS). 2D NEMS resonators are highly responsive to strain, allowing their resonance frequencies to be efficiently tuned over broad ranges, which is a feature difficult to attain in conventional micromachined resonators. In electrically configured and tuned devices, high external voltages are typically required to set and maintain different frequencies, limiting their applications. Here we experimentally demonstrate molybdenum disulfide (MoS 2 ) nanomechanical resonators that can be reconfigured between different frequency bands with zero maintaining voltage in a non-volatile fashion. By leveraging the thermal hysteresis in these 2D resonators, we use heating and cooling pulses to reconfigure the device frequency, with no external voltage required to maintain each frequency. Here, we further show that the frequency spacing between the bands can be tuned by the thermal pulse strength, offering full control over the programmable operation. Such reconfigurable MoS 2 resonators may provide an alternative pathway toward small-form-factor and low-power tunable devices in future reconfigurable radio-frequency circuits with multi-band capability.

42 ENGINEERING↗

DOE OSTI2020

Magnetic structure and exchange interactions in the layered semiconductor CrPS 4

Compounds with two-dimensional (2D) layers of magnetic ions weakly connected by van der Waals bonding offer routes to enhance quantum behavior, stimulating both fundamental and applied interest. CrPS 4 is one such magnetic van der Waals material, however, it has undergone only limited investigation. Here we present a comprehensive series of neutron scattering measurements to determine the magnetic structure and exchange interactions. The observed magnetic excitations allow a high degree of constraint on the model parameters not normally associated with measurements on a powder sample. The results demonstrate the 2D nature of the magnetic interactions, while also revealing the importance of interactions along 1D chains within the layers. The subtle role of competing interactions is observed, which manifest in a nontrivial magnetic transition and a tunable magnetic structure in a small applied magnetic field through a spin-flop transition. Our results on the bulk compound provide insights that can be applied to an understanding of the behavior of reduced layer CrPS 4 .

36 MATERIALS SCIENCE↗

DOE OSTI2024

From large to small $$ \mathcal{N} $$ = (4, 4) superconformal surface defects in holographic 6d SCFTs

Abstract Two-dimensional (2d)$$ \mathcal{N} $$ N = (4, 4) Lie superalgebras can be either “small” or “large”, meaning their R-symmetry is either$$ \mathfrak{so} $$ so (4) or$$ \mathfrak{so} $$ so (4) ⊕$$ \mathfrak{so} $$ so (4), respectively. Both cases admit a superconformal extension and fit into the one-parameter family$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ), with parameterγ∈ (−∞,∞). The large algebra corresponds to generic values ofγ, while the small case corresponds to a degeneration limit withγ→ −∞. In 11d supergravity, we study known solutions with superisometry algebra$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ) that are asymptotically locally AdS 7 ×𝕊 4 . These solutions are holographically dual to the 6d maximally superconformal field theory with 2d superconformal defects invariant under$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ). We show that a limit of these solutions, in whichγ→ −∞, reproduces another known class of solutions, holographically dual tosmall$$ \mathcal{N} $$ N = (4, 4) superconformal defects. We then use this limit to generate new small$$ \mathcal{N} $$ N = (4, 4) solutions with finite Ricci scalar, in contrast to the known small$$ \mathcal{N} $$ N = (4, 4) solutions. We then use holography to compute the entanglement entropy of a spherical region centered on these small$$ \mathcal{N} $$ N = (4, 4) defects, which provides a linear combination of defect Weyl anomaly coefficients that characterizes the number of defect-localized degrees of freedom. We also comment on the generalization of our results to include$$ \mathcal{N} $$ N = (0,4) surface defects through orbifolding.

Physics↗