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DOE OSTI2026

Learning the generating functional for variance reduction in lattice QCD

The generating functional in quantum field theory provides the natural framework for constructing correlation functions as derivatives with respect to source operators. We present a methodology that leverages machine-learned normalizing flows to reduce the variance of arbitrary $N$-point correlation functions of bosonic operators in lattice gauge field theory calculations by encoding a representation of the generating functional. We show that it is possible to systematically approach noiseless estimators of correlation functions in this framework. We demonstrate this methodology with applications to calculations of glueball correlation functions and Wilson loops in Quantum Chromodynamics and Yang-Mills theory. The results show up to three orders of magnitude variance reduction.

Abbott, Ryan [Columbia U.] (ORCID:0000000258778005↗

DOE OSTI2025

CFD modeling of turbulent air flow in self-heated gyroid TPMS structures: Thermal-hydraulic performance and validation

The application of mathematically derived geometries, such as triply periodic minimal surface (TPMS) lattices, has garnered significant interest across various fields, including the nuclear sector, due to their superior thermal-hydraulic characteristics for heat transfer compared to traditional plain or finned tubes. Here, this study validates a computational fluid dynamics (CFD) model, evaluates different turbulence models and CFD model settings, and performs uncertainty quantification to provide a comprehensive analysis. Despite extensive research on CFD modeling of TPMS lattices, such as gyroid and diamond geometries, there is a notable lack of publicly available literature providing comprehensive details on numerical analysis aspects, including convergence and methodological best practices. This study embarks on a benchmark analysis of a gyroid geometry to evaluate its thermal-hydraulic performance under turbulent flow conditions and scrutinize various CFD model configurations. The main contributions of this work include validating the CFD model, assessing and comparing different turbulence models, and enhancing pressure drop and temperature prediction capabilities. The results aim to support the development of methodologies needed to benchmark and enhance numerical analysis techniques for TPMS lattices. This work seeks to complement the existing body of knowledge, support the development of TPMS reactor concepts, and improve best practices for CFD modeling of TPMS lattices, ultimately advancing methodologies to support future applications in this domain.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1983

Sound velocity anisotropy in cubic crystals

Simple analytical expressions may be derived for sound velocities in cubic crystals by using lattice harmonics or functions which are invariant under the crystal symmetry operations. These expressions are in good agreement with the exact results for typical crystals such as metallic iron and potassium fluoride.

Tsang, T.↗

NASA NTRS1983

Sound velocity anisotropy in cubic crystals

Tsang, T.↗

NASA NTRS1990

Prediction of forces and moments for flight vehicle control effectors. Part 2: An analysis of delta wing aerodynamic control effectiveness in ground effect

Many types of hypersonic aircraft configurations are currently being studied for feasibility of future development. Since the control of the hypersonic configurations throughout the speed range has a major impact on acceptable designs, it must be considered in the conceptual design stage. Here, an investigation of the aerodynamic control effectiveness of highly swept delta planforms operating in ground effect is presented. A vortex-lattice computer program incorporating a free wake is developed as a tool to calculate aerodynamic stability and control derivatives. Data generated using this program are compared to experimental data and to data from other vortex-lattice programs. Results show that an elevon deflection produces greater increments in C sub L and C sub M in ground effect than the same deflection produces out of ground effect and that the free wake is indeed necessary for good predictions near the ground.

Maughmer, Mark D.↗

NASA NTRS2002

What is a Question?

A given question can be defined in terms of the set of statements or assertions that answer it. Application of the logic of inference to this set of assertions allows one to derive the logic of inquiry among questions. There are interesting symmetries between the logics of inference and inquiry; where probability describes the degree to which a premise implies an assertion, there exists an analogous quantity that describes the bearing or relevance that a question has on an outstanding issue. These have been extended to suggest that the logic of inquiry results in functional relationships analogous to, although more general than, those found in information theory. Employing lattice theory, I examine in greater detail the structure of the space of assertions and questions demonstrating that the symmetries between the logical relations in each of the spaces derive directly from the lattice structure. Furthermore, I show that while symmetries between the spaces exist, the two lattices are not isomorphic. The lattice of assertions is described by a Boolean lattice 2(sup N) whereas the lattice of real questions is shown to be a sublattice of the free distributive lattice FD(N) = 2(sup 2(sup N)). Thus there does not exist a one-to-one mapping of assertions to questions, there is no reflection symmetry between the two spaces, and questions in general do not possess unique complements. Last, with these lattice structures in mind, I discuss the relationship between probability, relevance and entropy.

Knuth, Kevin H.↗

DOE OSTI2025

Kohn anomalies and phonon anharmonicity in iridium

Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, in this study, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the 𝐾 point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

DFT↗

DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗

DOE OSTI2026

Quantum Theory of Surface Lattice Resonances

The collective interactions of nanoparticles arranged in periodic structures give rise to high‐ in‐plane diffractive modes known as surface lattice resonances. Although these resonances and their broader implications have been extensively studied within the framework of classical electrodynamics and linear response theory, a quantum optical theory capable of describing the dynamics of these structures, especially in the presence of material nonlinearities beyond ad hoc few‐mode approximations, is largely missing. To this end, we consider a lattice of metallic nanoparticles coupled to the electromagnetic field and derive the quantum input–output relations within the electric dipole approximation. As applications, we analyze coupling between the nanoparticle array and external quantum emitters, and show how the formalism extends to molecular optomechanics, where the high ‐factors of SLRs enable coupling to collective vibrational modes. We further consider arrays composed of saturable excitonic emitters, demonstrating how emitter nonlinearities can be used to switch the SLR condition between electronic transitions. Using a perturbative approach that accounts for population dynamics, we show how these effects can be probed in pump–probe experiments and give rise to nonlinear phase‐matching phenomena. Our work provides a microscopic framework for modeling SLRs interacting with quantum emitters without phenomenological descriptions of the electromagnetic environment.

molecular optomechanics↗

DOE OSTI2026

Computational discovery of a tetragonal MBene phase: diamond-shaped boron lattices, viable MAB precursors, and selective CO 2 reduction

MBenes are a class of two-dimensional transition-metal borides derived from layered MAB phases. Here, we use first-principles calculations to predict a new tetragonal MB (1 : 1) MBene phase featuring a diamond-shaped B–B lattice and systematically assess its phase stability, synthetic accessibility, and catalytic performance towards the CO 2 reduction reaction (CO 2 RR). Four tetragonal configurations are benchmarked against known hexagonal and orthorhombic phases, and a multi-tier screening identifies six robust members (CrB, FeB, MoB, WB, IrB, and PtB). Exploration of the I4/mmm MAB space reveals 11 viable precursors, including the experimentally synthesized Ir 2 ZnB 2 , which validates our screening approach. CO 2 RR free-energy diagrams show that CrB favors CH 3 OH while FeB, MoB, WB, IrB, and PtB preferentially yield HCOOH. The corresponding limiting potentials are competitive with, and in some cases superior to, those reported for state-of-the-art orthorhombic and hexagonal MBenes. These findings expand the MBene landscape by establishing a tetragonal phase with structural, synthetic, and catalytic promise.

Lu, Linguo [University of Puerto Rico, San Juan, P↗

DOE OSTI2024

T -matrix analysis of static Wilson line correlators from lattice QCD at finite temperature

Here, we utilize a previously constructed thermodynamic T -matrix approach to the quark-gluon plasma (QGP) to derive constaints on its input by using results on Wilson line correlators (WLCs) of a static quark-antiquark pair from 2 + 1-flavor lattice-QCD (lQCD) computations with realistic pion mass. The self-consistent T -matrix results, which include previous constraints from the lQCD equation of state in the light-parton sector, can describe the lQCD data for WLCs fairly well once refinements of its driving kernel are applied. In particular, the input potential requires less screening than what has been inferred from previous T-matrix analyses. Pertinent predictions for the spectral and transport properties of the QGP are discussed, including the spatial diffusion coefficient for heavy quarks; the latter turns out to have a rather weak temperature dependence, in approximate agreement with recent unquenched lQCD results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1985

VORSTAB: A computer program for calculating lateral-directional stability derivatives with vortex flow effect

A computer program based on the Quasi-Vortex-Lattice Method of Lan is presented for calculating longitudinal and lateral-directional aerodynamic characteristics of nonplanar wing-body combination. The method is based on the assumption of inviscid subsonic flow. Both attached and vortex-separated flows are treated. For the vortex-separated flow, the calculation is based on the method of suction analogy. The effect of vortex breakdown is accounted for by an empirical method. A summary of the theoretical method, program capabilities, input format, output variables and program job control set-up are described. Three test cases are presented as guides for potential users of the code.

Lan, C. Edward↗

DOE OSTI2020

Effect of water vapor on high-temperature oxidation of NiAl alloy

The high-temperature oxidation of NiAl is studied with dry oxygen and water vapor. The oxidation in H 2 O results in a thicker Al 2 O 3 oxide scale than that in O 2 . The oxide scale formed initially is a single layer of γ-Al 2 O 3 that subsequently transforms into a α-Al 2 O 3 /γ-Al 2 O 3 bilayer structure, in which the inner α-Al2O3 layer formed in H2O has a higher porosity than that in O 2 . Finally, further density functional theory calculations show that H protons derived from H 2 O molecules penetrate into the oxide lattice and boost the formation of lattice vacancies in both α-Al 2 O 3 and γ-Al 2 O 3 , thus enhancing the oxide scale growth.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Understanding the evolution of double perovskite band structure upon dimensional reduction

Recent investigations into the effects of dimensional reduction on halide double perovskites have revealed an intriguing change in band structure when the three-dimensional (3D) perovskite is reduced to a two-dimensional (2D) perovskite with inorganic sheets of monolayer thickness (n = 1). The indirect bandgap of 3D Cs 2 AgBiBr 6 becomes direct in the n = 1 perovskite whereas the direct bandgap of 3D Cs 2 AgTlBr 6 becomes indirect at the n = 1 limit. Here, we apply a linear combination of atomic orbitals approach to uncover the orbital basis for this bandgap symmetry transition with dimensional reduction. We adapt our previously established method for predicting band structures of 3D double perovskites for application to their 2D congeners, emphasizing new considerations required for the 2D lattice. In particular, we consider the inequivalence of the terminal and bridging halides and the consequences of applying translational symmetry only along two dimensions. The valence and conduction bands of the layered perovskites can be derived from symmetry adapted linear combinations of halide p orbitals propagated across the 2D lattice. The dispersion of each band is then determined by the bonding and antibonding interactions of the metal and halide orbitals, thus affording predictions of the essential features of the band structure. We demonstrate this analysis for 2D Ag–Bi and Ag–Tl perovskites with sheets of mono- and bilayer thickness, establishing a detailed understanding of their band structures, which enables us to identify the key factors that drive the bandgap symmetry transitions observed at the n = 1 limit. Importantly, these insights also allow us to make the general prediction that direct → indirect or indirect → direct bandgap transitions in the monolayer limit are most likely in double perovskite compositions that involve participation of metal d orbitals at the band edges or that have no metal-orbital contributions to the valence band, laying the groundwork for the targeted realization of this phenomenon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The strong coupling constant: state of the art and the decade ahead

Theoretical predictions for particle production cross sections and decays at colliders rely heavily on perturbative Quantum Chromodynamics (QCD) calculations, expressed as an expansion in powers of the strong coupling constant α$_{S}$. The current O(1%)uncertainty of the QCD coupling evaluated at the reference Z boson mass, αS(mZ2)=0.1179±0.0009, is one of the limiting factors to more precisely describe multiple processes at current and future colliders. A reduction of this uncertainty is thus a prerequisite to perform precision tests of the Standard Model as well as searches for new physics. This report provides a comprehensive summary of the state-of-the-art, challenges, and prospects in the experimental and theoretical study of the strong coupling. The current αS(mZ2)world average is derived from a combination of seven categories of observables: (i) lattice QCD, (ii) hadronic τ decays, (iii) deep-inelastic scattering and parton distribution functions fits, (iv) electroweak boson decays, hadronic final-states in (v) e$^{+}$e$^{−}$, (vi) e–p, and (vii) p–p collisions, and (viii) quarkonia decays and masses. We review the current status of each of these seven αS(mZ2)extraction methods, discuss novel α$_{S}$ determinations, and examine the averaging method used to obtain the world-average value. Each of the methods discussed provides a ‘wish list’ of experimental and theoretical developments required in order to achieve the goal of a per-mille precision on αS(mZ2)within the next decade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

One dimensional staggered bosons, clock models, and their noninvertible symmetries

We study systems of staggered boson Hamiltonians in a one dimensional lattice and in particular how the translation symmetry by one unit in these systems is in reality a noninvertible symmetry closely related to T-duality. We also study the simplest systems of clock models derived from these staggered boson Hamiltonians. We show that the noninvertible symmetries of these lattice models together with the discrete Z N symmetry predict that these are critical points with a U ( 1 ) current algebra at c = 1 and radius 2 N whenever N > 4 . We also present an independent computation of this value that arises directly from the staggered boson variables and does not use these additional symmetries. We also present a theoretical estimate of the values of critical coupling constants away from the self-dual symmetry point in these clock models. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2021

Phase transition dynamics in one-dimensional halide perovskite crystals

Triiodide perovskites CsPbI 3 , CsSnI 3 , and FAPbI 3 (where FA is formamidinium) are highly promising materials for a range of optoelectronic applications in energy conversion. However, they are thermodynamically unstable at room temperature, preferring to form low-temperature (low-T) non-perovskite phases with one-dimensional anisotropic crystal structures. While such thermodynamic behavior represents a major obstacle toward realizing high-performance devices based on their high-temperature (high-T) perovskite phases, the underlying phase transition dynamics are still not well understood. In this work, we use in situ optical micro-spectroscopy to quantitatively study the transition from the low-T to high-T phases in individual CsSnI 3 and FAPbI 3 nanowires. We reveal a large blueshift in the photoluminescence (PL) peak (~38 meV) at the low-T/high-T two-phase interface of partially transitioned FAPbI 3 wire, which may result from the lattice distortion at the phase boundary. Compared to the experimentally derived activation energy of CsSnI 3 (~1.93 eV), the activation energy of FAPbI 3 is relatively small (~0.84 eV), indicating a lower kinetic energy barrier when transitioning from a face-sharing octahedral configuration to a corner-sharing one. Further, the phase propagation rate in CsSnI 3 is observed to be relatively high, which may be attributed to a high concentration of Sn vacancies. Our results could not only facilitate a deeper understanding of phase transition dynamics in halide perovskites with anisotropic crystal structures, but also enable controllable manipulation of optoelectronic properties via local phase engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Phase transition dynamics in one-dimensional halide perovskite crystals

Triiodide perovskites CsPbI 3 , CsSnI 3 , and FAPbI 3 (where FA is formamidinium) are highly promising materials for a range of optoelectronic applications in energy conversion. However, they are thermodynamically unstable at room temperature, preferring to form low-temperature (low-T) non-perovskite phases with one-dimensional anisotropic crystal structures. While such thermodynamic behavior represents a major obstacle toward realizing high-performance devices based on their high-temperature (high-T) perovskite phases, the underlying phase transition dynamics are still not well understood. Here we use in situ optical micro-spectroscopy to quantitatively study the transition from the low-T to high-T phases in individual CsSnI 3 and FAPbI 3 nanowires. We reveal a large blueshift in the photoluminescence (PL) peak (~38 meV) at the low-T/high-T two-phase interface of partially transitioned FAPbI 3 wire, which may result from the lattice distortion at the phase boundary. Compared to the experimentally derived activation energy of CsSnI 3 (~1.93 eV), the activation energy of FAPbI 3 is relatively small (~0.84 eV), indicating a lower kinetic energy barrier when transitioning from a face-sharing octahedral configuration to a corner-sharing one. Further, the phase propagation rate in CsSnI 3 is observed to be relatively high, which may be attributed to a high concentration of Sn vacancies. Furthermore, our results could not only facilitate a deeper understanding of phase transition dynamics in halide perovskites with anisotropic crystal structures, but also enable controllable manipulation of optoelectronic properties via local phase engineering.

36 MATERIALS SCIENCE↗