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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗
DOE OSTI2022

High thermal conductivity and ultrahigh thermal boundary conductance of homoepitaxial AlN thin films

Wurtzite aluminum nitride (AlN) has attracted increasing attention for high-power and high-temperature operations due to its high piezoelectricity, ultrawide-bandgap, and large thermal conductivity k. The k of epitaxially grown AlN on foreign substrates has been investigated; however, no thermal studies have been conducted on homoepitaxially grown AlN. In this study, the thickness dependent k and thermal boundary conductance G of homoepitaxial AlN thin films were systematically studied using the optical pump–probe method of frequency-domain thermoreflectance. Our results show that k increases with the thickness and k values are among the highest reported for film thicknesses of 200 nm, 500 nm, and 1 μm, with values of 71.95, 152.04, and 195.71 W/(mK), respectively. Our first-principles calculations show good agreement with our measured data. Remarkably, the G between the epilayer and the substrate reported high values of 328, 477, 1180, and 2590 MW/(m 2 K) for sample thicknesses of 200 nm, 500 nm, 1 μm, and 3 μm, respectively. The high k and ultrahigh G of homoepitaxially grown AlN are very promising for efficient heat dissipation, which helps in device design and has advanced applications in micro-electromechanical systems, ultraviolet photonics, and high-power electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces

Hydriding corrosion of plutonium leads to surface cracking, pitting, and ultimately structural failure. Laboratory experiments demonstrate that hydriding begins on the surface or near the subsurface of plutonium. However, there has not yet been a systematic evaluation of hydrogen surface coverage on plutonium. In this work, we compute the surface energies of the low facet surfaces of face-centered cubic δ-Pu. The adsorption free energies of expected hydrogen structures at low and high coverage are presented along with the likely progression for filling sites as the H 2 partial pressure increases. Implications for near-equilibrium pressure hydride nucleation and non-equilibrium millibar pressure hydriding are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The Principle of Maximum Conformality Correctly Resolves the Renormalization-Scheme-Dependence Problem

In this paper, we clarify a serious misinterpretation and consequent misuse of the Principle of Maximum Conformality (PMC), which also can serve as a mini-review of PMC. In a recently published article, P. M. Stevenson has claimed that “the PMC is ineffective and does nothing to resolve the renormalization-scheme-dependence problem”, concluding incorrectly that the success of PMC predictions is due to the PMC being a “laborious, ad hoc, and back-door” version of the Principle of Minimal Sensitivity (PMS). We show that such conclusions are incorrect, deriving from a misinterpretation of the PMC and an overestimation of the applicability of the PMS. The purpose of the PMC is to achieve precise fixed-order pQCD predictions, free from conventional renormalization schemes and scale ambiguities. We demonstrate that the PMC predictions satisfy all the self-consistency conditions of the renormalization group and standard renormalization-group invariance; the PMC predictions are thus independent of any initial choice of renormalization scheme and scale. The scheme independence of the PMC is also ensured by commensurate scale relations, which relate different observables to each other. Moreover, in the Abelian limit, the PMC dovetails into the well-known Gell-Mann–Low framework, a method universally revered for its precision in QED calculations. Due to the elimination of factorially divergent renormalon terms, the PMC series not only attains a convergence behavior far superior to that of its conventional counterparts but also deftly curtails any residual scale dependence caused by the unknown higher-order terms. This refined convergence, coupled with its robust suppression of residual uncertainties, furnishes a sound and reliable foundation for estimating the contributions from unknown higher-order terms. Anchored in the bedrock of standard renormalization-group invariance, the PMC simultaneously eradicates the factorial divergences and eliminates superfluous systematic errors, which inversely provides a good foundation for achieving high-precision pQCD predictions. Consequently, owing to its rigorous theoretical underpinnings, the PMC is eminently applicable to virtually all high-energy hadronic processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Tuning the Magnetic Properties of CrI 3 Using Ni Thin Film Deposition for Applications in Spintronic Devices

Chromium triiodide (CrI 3 ), a van der Waals magnet, has recently been shown to host Ising ferromagnetism down to the monolayer limit. It is a potentially important material in 2D magnet-based applications, such as magnetic sensors and spintronic devices. Prior studies have revealed the coexistence of two different types of interlayer magnetic coupling, the antiferromagnetic (AFM) coupling near the surface and ferromagnetic (FM) coupling in the deep bulk layers, in pristine CrI 3 crystals below the Curie temperature. In this study, we used Ni thin film deposition to tune the surface magnetic states in bulk CrI 3 . A nanometer thickness (4 nm thick) of Ni was deposited on the surface of CrI 3 using electron-beam evaporation to form a Ni/CrI 3 heterostructure. The deposited Ni thin layer forms nanoclusters that completely cover the CrI 3 surface. Magnetic states of CrI 3 before and after Ni deposition are probed by ultralow-frequency magneto-Raman spectroscopy. Instead of seeing three spin wave branches in Raman scattering below 2 T, as in pristine bulk CrI 3 , in Ni/CrI 3 , we observe only a single spin wave branch, which is softened compared to that in pristine CrI 3 and displays a Zeeman shift under an out-of-plane magnetic field up to 7 T. This observation reveals that the AFM layers on pristine CrI 3 crystal surfaces transit into FM layers, so the entire CrI 3 crystal is in the FM state after Ni deposition. First-principles calculations show that Ni atoms tend to diffuse into the CrI 3 lattice, and the FM interlayer coupling has a much lower energy than AFM coupling in the presence of Ni atoms. As a result, our studies show that the magnetic state of CrI 3 can be modified through deposition of a thin metal layer on the surface, offering a route for controlling the spin degree of freedom in van der Waals magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Uniaxial Strain Control of Bulk Ferromagnetism in Rare-Earth Titanates

The perovskite rare-earth titanates are model Mott insulators with magnetic ground states that are very sensitive to structural distortions. These distortions couple strongly to the orbital degrees of freedom and, in principle, it should be possible to tune the superexchange and the magnetic transition with strain. We investigate the representative system (Y,La,Ca)TiO 3 , which exhibits low crystallographic symmetry and no structural instabilities. From magnetic susceptibility measurements of the Curie temperature, we demonstrate direct, reversible, and continuous control of ferromagnetism by influencing the TiO 6 octahedral tilts and rotations with uniaxial strain. The relative change in T C as a function of strain is well described by ab initio calculations, which provides detailed understanding of the complex interactions among structural, orbital, and magnetic properties in rare-earth titanates. The demonstrated manipulation of octahedral distortions opens up far-reaching possibilities for investigations of electron-lattice coupling, competing ground states, and magnetic quantum phase transitions in a wide range of quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Theory of molecular emission power spectra. I. Macroscopic quantum electrodynamics formalism

In this work, we study the emission power spectrum of a molecular emitter with multiple vibrational modes in the framework of macroscopic quantum electrodynamics. The theory we present is general for a molecular spontaneous emission spectrum in the presence of arbitrary inhomogeneous, dispersive, and absorbing media. Moreover, the theory shows that the molecular emission power spectra can be decomposed into the electromagnetic environment factor and lineshape function. In order to demonstrate the validity of the theory, we investigate the lineshape function in two limits. In the incoherent limit (single molecules in a vacuum), the lineshape function exactly corresponds to the Franck–Condon principle. In the coherent limit (single molecules strongly coupled with single polaritons or photons) together with the condition of high vibrational frequency, the lineshape function exhibits a Rabi splitting, the spacing of which is exactly the same as the magnitude of exciton–photon coupling estimated by our previous theory [S. Wang et al., J. Chem. Phys. 151, 014105 (2019)]. Finally, we explore the influence of exciton–photon and electron–phonon interactions on the lineshape function of a single molecule in a cavity. The theory shows that the vibronic structure of the lineshape function does not always disappear as the exciton–photon coupling increases, and it is related to the loss of a dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multi-Agent Control Planes for Quantum Networks: A Scalable Architecture for Autonomous Quantum Internet Management

Quantum networks are expected to enable distributed quantum computing, secure communication, and global entanglement distribution. However, operating such networks presents significant challenges, including stochastic quantum processes, fragile entanglement resources, dynamic topology, and cross-layer control requirements. Current quantum network control architectures largely rely on centralized or hierarchical controllers inspired by classical software-defined networking (SDN). While effective for small testbeds, these approaches face scalability, latency, and reliability limitations as quantum networks grow. This paper proposes a multi-agent control plane architecture for quantum networks. In this design, intelligent software agents operate at quantum nodes, repeaters, and orchestration layers, collectively managing entanglement generation, routing, purification, and scheduling. The distributed intelligence of the agent system allows the network to adapt dynamically to quantum hardware variability and environmental noise. We argue that multi-agent systems provide significant advantages over centralized control approaches, including scalability, resilience, local autonomy, and real-time adaptation. The paper discusses architectural design principles, agent coordination mechanisms, and research challenges in deploying multi-agent control planes for the emerging quantum Internet.

Alnajjar, Anees [ORNL] (ORCID:0000000237101601)↗
DOE OSTI2024

Direct and indirect spin current generation and spin-orbit torques in ferromagnet/nonmagnet/ferromagnet trilayers

Spin-orbit torques in ferromagnet/nonmagnet/ferromagnet trilayers are studied using a combination of symmetry analysis, circuit theory, semiclassical simulations, and first-principles calculations using the nonequilibrium Green's function method with supercell disorder averaging. Here, we focus on unconventional processes involving the interplay between the two ferromagnetic layers, which are classified into direct and indirect mechanisms. The direct mechanism involves spin current generation by one ferromagnetic layer and its subsequent absorption by the other. In the indirect mechanism, the in-plane spin-polarized current from one ferromagnetic layer “leaks” into the other layer, where it is converted into an out-of-plane spin current and reabsorbed by the original layer. The direct mechanism results in a predominantly dampinglike torque, which damps the magnetization towards a certain direction 𝐬 𝑑 . The indirect mechanism results in a predominantly fieldlike torque with respect to a generally different direction 𝐬 𝑓 . Similarly to the current-in-plane giant magnetoresistance, the indirect mechanism is only active if the thickness of the nonmagnetic spacer is smaller than or comparable to the mean free path. Numerical calculations for a semiclassical model based on the Boltzmann equation confirm the presence of both direct and indirect mechanisms of spin current generation. First-principles calculations reveal sizable unconventional spin-orbit torques in Co/Cu/Co, Py/Cu/Py, and Co/Pt/Co trilayers and provide strong evidence of indirect spin current generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Light quantum control of persisting Higgs modes in iron-based superconductors

The Higgs mechanism, i.e., spontaneous symmetry breaking of the quantum vacuum, is a cross-disciplinary principle, universal for understanding dark energy, antimatter and quantum materials, from superconductivity to magnetism. Unlike one-band superconductors (SCs), a conceptually distinct Higgs amplitude mode can arise in multi-band, unconventional superconductors via strong interband Coulomb interaction, but is yet to be accessed. Here we discover such hybrid Higgs mode and demonstrate its quantum control by light in iron-based high-temperature SCs. Using terahertz (THz) two-pulse coherent spectroscopy, we observe a tunable amplitude mode coherent oscillation of the complex order parameter from coupled lower and upper bands. The nonlinear dependence of the hybrid Higgs mode on the THz driving fields is distinct from any known SC results: we observe a large reversible modulation of resonance strength, yet with a persisting mode frequency. Together with quantum kinetic modeling of a hybrid Higgs mechanism, distinct from charge-density fluctuations and without invoking phonons or disorder, our result provides compelling evidence for a light-controlled coupling between the electron and hole amplitude modes assisted by strong interband quantum entanglement. Such light-control of Higgs hybridization can be extended to probe many-body entanglement and hidden symmetries in other complex systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Neural Network for Principle of Least Action

The principle of least action is the cornerstone of classical mechanics, theory of relativity, quantum mechanics, and thermodynamics. Here, we describe how a neural network (NN) learns to find the trajectory for a Lennard-Jones (LJ) system that maintains balance in minimizing the Onsager–Machlup (OM) action and maintaining the energy conservation. The phase-space trajectory thus calculated is in excellent agreement with the corresponding results from the “ground-truth” molecular dynamics (MD) simulation. Furthermore, we show that the NN can easily find structural transformation pathways for LJ clusters, for example, the basin-hopping transformation of an LJ 38 from an incomplete Mackay icosahedron to a truncated face-centered cubic octahedron. Unlike MD, the NN computes atomic trajectories over the entire temporal domain in one fell swoop, and the NN time step is a factor of 20 larger than the MD time step. The NN approach to OM action is quite general and can be adapted to model morphometrics in a variety of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy

Interaction effects can change materials properties in intriguing ways, and they have, in general, a huge impact on electronic spectra. In particular, satellites in photoemission spectra are pure many-body effects, and their study is of increasing interest in both experiment and theory. However, the intrinsic spectral function is only a part of a measured spectrum, and it is notoriously difficult to extract this information, even for simple metals. Our joint experimental and theoretical study of the prototypical simple metal aluminum demonstrates how intrinsic satellite spectra can be extracted from measured data using angular resolution in photoemission. A nondispersing satellite is detected and explained by electron–electron interactions and the thermal motion of the atoms. Additional nondispersing intensity comes from the inelastic scattering of the outgoing photoelectron. The ideal intrinsic spectral function, instead, has satellites that disperse both in energy and in shape. Theory and the information extracted from experiment describe these features with very good agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Cold atoms in space: community workshop summary and proposed road-map

We summarise the discussions at a virtual Community Workshop on Cold Atoms in Space concerning the status of cold atom technologies, the prospective scientific and societal opportunities offered by their deployment in space, and the developments needed before cold atoms could be operated in space. The cold atom technologies discussed include atomic clocks, quantum gravimeters and accelerometers, and atom interferometers. Prospective applications include metrology, geodesy and measurement of terrestrial mass change due to, e.g., climate change, and fundamental science experiments such as tests of the equivalence principle, searches for dark matter, measurements of gravitational waves and tests of quantum mechanics. We review the current status of cold atom technologies and outline the requirements for their space qualification, including the development paths and the corresponding technical milestones, and identifying possible pathfinder missions to pave the way for missions to exploit the full potential of cold atoms in space. Finally, we present a first draft of a possible road-map for achieving these goals, that we propose for discussion by the interested cold atom, Earth Observation, fundamental physics and other prospective scientific user communities, together with the European Space Agency (ESA) and national space and research funding agencies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

High-throughput studies of novel magnetic materials in borides

Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional magnetism in borides where quantum effects are dominant is scarce. Here, we implement a high-throughput workflow combining first-principles calculations, materials prediction, and magnetic properties calculations to discover novel magnetism and magnetic materials in borides. Successfully applying the workflow, we report three families of novel magnetic borides, including two families of borides exhibiting quantum magnetism. One is a family of dimerized quantum magnets among YCrB 4 -type borides, which provides a rare platform for studying the spin-gap quantum critical point. The other is a family of altermagnets among FeMo2B 2 -type borides, extending the magnetic orderings exhibited by borides beyond conventional ferromagnetism and antiferromagnetism. We also predict a family of magnetic laminate transition metal borides, known as the MAB phases, in the AlFe 2 B 2 -type family, which provide pure-phase or alloying candidates for studying magnetocaloric materials and the associated magnetic transitions. The workflow is expected to be used in further studies of novel magnetism and magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

What can solve the strong CP problem?

Three possible strategies have been advocated to solve the strong CP problem. The first is the axion, a dynamical mechanism that relaxes any initial value of the CP violating angle $\overline{θ}$ to zero. The second is the imposition of new symmetries that are believed to set $\overline{θ}$ to zero in the UV. The third is the acceptance of the fine tuning of parameters. We argue that the latter two solutions do not solve the strong CP problem. The θ term of QCD is not a parameter — it does not exist in the Hamiltonian. Rather, it is a property of the quantum state that our universe finds itself in, arising from the fact that there are CP violating states of a CP preserving Hamiltonian. It is not eliminated by imposing parity as a symmetry since the underlying theory is already parity symmetric and that does not preclude the existence of CP violating states. Moreover, since the value of θ realized in our universe is a consequence of measurement, it is inherently random and cannot be fine tuned by choice of parameters. Rather any fine tuning would require a tuning between parameters in the theory and the random outcome of measurement. Our results considerably strengthen the case for the existence of the axion and axion dark matter. The confusion around θ arises from the fact that unlike classical mechanics, the Hamiltonian and Lagrangian are not equivalent in quantum mechanics. The Hamiltonian defines the differential time evolution, whereas the Lagrangian is a solution to this evolution. Consequently, initial conditions could in principle appear in the Lagrangian but not in the Hamiltonian. This results in aspects of the initial condition such as θ misleadingly appearing in the Lagrangian as parameters. We comment on the similarity between the θ vacua and the violations of the constraint equations of classical gauge theories in quantum mechanics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗