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Results for “lattice models in statistical physics”

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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermodynamically informed priors for uncertainty propagation in first-principles statistical mechanics

Here, this work demonstrates how first-principles statistical mechanics approaches within a Bayesian framework can quantify and propagate uncertainties to downstream thermodynamic calculations. To address the issue of Bayesian prior selection, knowledge of 0 K ground states in the material system of interest is incorporated into the prior. The effectiveness of this framework is shown by creating a phase diagram for the fcc zirconium nitride system, including confidence intervals on order-disorder transition temperatures.

Bayesian methods↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The Maximal Entanglement Limit in Statistical and High-energy Physics

These lectures advocate the idea that quantum entanglement provides a unifying foundation for both statistical physics and high-energy interactions. I argue that, at sufficiently long times or high energies, most quantum systems approach a Maximal Entanglement Limit (MEL) in which phases of quantum states become unobservable, reduced density matrices acquire a thermal form, and probabilistic descriptions emerge without invoking ergodicity or classical randomness. Within this framework, the emergence of probabilistic parton model, thermalization in the break-up of confining strings and in high-energy collisions, and the universal small-x behavior of structure functions arise as direct consequences of entanglement and geometry of high-dimensional Hilbert space.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Engineering 2D Square Lattice Hubbard Models in 90° Twisted GeX/SnX (X =S, Se) Moiré Superlattices

Because of the large-period superlattices emerging in moiré two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup. While many investigations have thus far focused on moiré flat bands and emergent correlated electron physics in triangular, honeycomb, and quasi-one-dimensional lattices, tunable moiré realizations of square lattices subject to strong correlations remain elusive. Here, in this work, we propose a feasible scheme to construct moiré square lattice systems by twisting two or more layers of 2D materials in a rectangular lattice by 90°. We demonstrate the concept with twisted GeX/SnX (X =S, Se) moiré superlattices and calculate their electronic structures from first principles. We show that the lowest conduction flat band in these systems can be described by a square lattice Hubbard model with parameters which can be controlled by varying the choice of host materials, number of layers, and external electric fields. In particular, twisted double bilayer GeSe realizes a square lattice Hubbard model with strong frustration due to the next-nearest-neighbor hopping that could host unconventional superconductivity, in close analogy to the Hubbard model for copper-oxygen planes of cuprate high-temperature superconductors. The presented scheme uses 90° twisted 2D materials with rectangular unit cells as a promising platform for realizing the physical phenomena of square lattice Hubbard models, establishing a new route for studying its rich phase diagram of magnetism, charge order, and unconventional superconductivity in a highly tunable setting.

2-dimensional systems↗
DOE OSTI2025

Dissipative Phase Transition in the Two-Photon Dicke Model

We explore the dissipative phase transition of the two-photon Dicke model, a topic that has garnered significant attention recently. Our analysis reveals that while single-photon loss does not stabilize the intrinsic instability in the model, the inclusion of two-photon loss restores stability, leading to the emergence of superradiant states, which coexist with the normal vacuum states. Using a second-order cumulant expansion for the photons, we derive an analytical description of the system in the thermodynamic limit, which agrees well with the exact calculation results. Additionally, we present the Wigner function for the system, shedding light on the breaking of the 𝑍4 symmetry inherent in the model. These findings offer valuable insights into stabilization mechanisms in open quantum systems and pave the way for exploring complex nonlinear dynamics in two-photon Dicke models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

How Proton Incorporation Reshapes Lattice Dynamics In BaSnO 3 ‐Type Proton Conductors

Proton conduction in acceptor-doped perovskites is fundamentally a vibronic process: mobile H + and D + do not move independently, but dynamically co-vibrate with the surrounding oxygen–metal framework. Direct experimental evidence for this behavior is presented using in situ 119⁢ 𝑆⁢𝑛 nuclear resonance vibrational spectroscopy (NRVS) on hydrated, deuterated, and dry 𝐵⁢𝑎⁢𝑆⁢𝑛 1−𝑥⁢ 𝑌 𝑥 ⁢𝑂 3−𝛿 . Hydration induces systematic redistributions in the Sn-projected phonon density of states (PDOS), including an upshift of the first spectral moment by about 0.4 meV, indicating a stiffening of the extended Sn–O network. H/D isotopic substitution leaves the Sn-projected PDOS largely unchanged, with only subtle isotope-dependent spectral reweighting, demonstrating that protonic degrees of freedom are not localized oscillators but are embedded in collective lattice modes. These results are rationalized using a classical coupled proton–phonon oscillator model that links the observed PDOS variations to changes in effective force constants and vibrational mass terms. The model captures how H + and D + participate in cooperative lattice dynamics rather than forming isolated OH/OD entities. Overall, NRVS probes proton–lattice coupling in ceramic proton conductors and quantitatively describes how protonic defects modulate host lattice dynamics to enable phonon-assisted long-range proton transport.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computing the Critical Temperature of the Affine-Transformed $D=3$ Ising Model Using Masked Autoregressive Flow

The simple Ising model provides a rich environment to build and study lattice field theories. As part of an ongoing project to construct a conformal field theory (CFT) on an arbitrarily curved manifold, in this work we develop methods to measure the critical temperature $β_c$ of the affine-transformed Ising model on the face-centered cubic (FCC) lattice. The main challenge in this endeavor is finding a computationally efficient and accurate method of interpolating and extrapolating Monte Carlo observables with respect to coupling coefficients and temperature. Herein, we compare two such methods. A traditional statistical approach uses the multiple histogram (MH) method, while a newer machine learning approach uses a masked autoregressive flow (MAF) to estimate the underlying probability density function of a set of observables. While the MH method is specifically designed to interpolate and extrapolate Monte Carlo observables, we find that MAF is a viable alternative for measuring $β_c$ with a computational cost that scales more favorably. Furthermore, we comment on additional advantages of MAF relevant to our work, such as extrapolating in system volume.

Svenson, Kai [Texas U.]↗
NASA NTRSDate not supplied

Time-History Statistics of Soot Formation in A Model Gas Turbine Combustor

Soot formation is a complex dynamic and intermittent process determined by properties of the fuel, combustor design, and combustor operation. Although the major steps in soot formation (i.e., formation of precursors, inception, growth and evolution) are similar for a variety of carbonaceous fuels, applications, and operating conditions, it remains unclear when the temporal transition between these steps occurs. An engineering prediction tool coupled with computational fluid physics (CFD), therefore needs to accurately model all these complex steps. To develop such a model, we propose the time-history concept for understanding the time dependency of soot formation as a function of local properties (i.e., temperature, velocity, local fuel air ratio, etc.). We continue our previous work with modeling the DLR aero-combustor [1] with our updated in-house CFD code, Open National Combustion Code (OpenNCC), that now includes a Multiple Time-Scale Flamelet Progress Variable approach and a the semi-empirical two-equation soot model. We injected massless tracer particles upstream of the injector region of the combustor to collect time-history statistics of the solution variables. The correlations between the collected statistics with respect to the experimental soot volume fraction data showed that time-history effect of certain flow variables, including turbulent kinetic energy (TKE), and multiple species is indeed important for soot formation. We then conducted a time-history based correlation analysis to determine the key species and the concentration ranges critical for soot formation (C6H5-based nucleation, acetylene-based surface growth, and oxidation with OH and O2). Based on the time-history correlation coefficient (THCC) analysis, we propose possible modifications to improve the current two-equation model.

LES↗
DOE OSTI2026

Realization of two-dimensional discrete time crystals with anisotropic Heisenberg coupling

A discrete time crystal (DTC) is an out-of-equilibrium phase of matter that spontaneously breaks discrete time-translation symmetry. Previous studies have been limited to a set of models with Ising-like couplings - and mostly only in one dimension - thus precluding our understanding of the existence (or not) of DTCs in models with more realistic interactions. In this work, by combining the latest generation of IBM quantum processors with state-of-the-art tensor network methods, we demonstrate the existence of a DTC in a two-dimensional system governed by anisotropic Heisenberg interactions. We uncover a rich phase diagram encompassing spin-glass, ergodic, and time-crystalline phases, and identify the interplay of initialization, interaction anisotropy, and driving protocols in stabilizing the DTC phase. By extending the study of Floquet matter beyond simplified models, we lay the groundwork for exploring how driven systems bridge the gap between quantum coherence and emergent non-equilibrium thermodynamics.

Phase transitions and critical phenomena↗
DOE OSTI2026

Statistical Study of Energy Dissipation in Magnetic Structures During Turbulent Reconnection in the Earth's Magnetotail

Magnetic reconnection is a ubiquitous plasma phenomenon that plays a critical role in particle heating and energization. During reconnection, the topology of magnetic field rearranges, depositing energy into the surrounding plasma through bulk flow, thermal heating, or non-thermal particle acceleration. While the pathways of this transformation from magnetic energy into kinetic have been studied extensively in recent years through theoretical or case-by-case observations, comprehensive statistical studies remain limited. In this paper, we present a statistical investigation using data from the Magnetospheric Multiscale (MMS) mission, and detail the particle energization mechanisms in magnetic structures found near reconnecting regions in turbulent Earth's magnetotail. We find that electrons with motion perpendicular to the magnetic field dominate $\vec{j}$ ⋅ $\vec{E}$ dissipation. In contrast to the conventional picture of unidirectional energy transfer to particles by laminar two-dimensional (2D) reconnection, we find that energy exchange within magnetic structures during turbulent reconnection tends to be bidirectional with only a small positive bias from electromagnetic fields to particles. Specific electron energization mechanisms are quantified, including those due to parallel electric field, Fermi energization from curvature drift, betatron heating from magnetic field inhomogeneity, and polarization drift.

Wang, Rachel [Princeton University, NJ (United Sta↗
DOE OSTI2025

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates

Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and sub- sequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here, we extend the framework of vibrational dynamical mean-field theory (VDMFT) to calculate temperature-dependent thermal transport properties of solids using a many-body Green’s function approach. When applied to a coarse-grained description of 𝑋 8 Ga 16 Ge 30 , where 𝑋= Ba, Sr, we find that nonresonant scattering between cage acoustic modes and rattling modes leads to a reduction of acoustic phonon lifetimes and thus thermal conductivities. Moreover, we find that the moderate temperature dependence of conductivities above 300 K, which is consistent with experimental measurements, cannot be reproduced by textbook perturbation theory calculations, which predict a 𝑇 −1 dependence. Therefore, we suggest that nonperturbative anharmonic effects, including four- and higher-phonon scattering processes, are responsible for the ultralow thermal conductivities of type-I clathrates.

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

Thermal Bekenstein-Hawking entropy from the worldsheet

We define and compute the leading sphere diagram contribution to the entropy of the BTZ black hole supported by Kalb-Ramond flux in bosonic string theory. In a winding condensate description, integrating exactly over the constant mode for the radial direction of AdS 3 reduces the problem to one of the correlation functions of winding operators in the free theory. The volume of the residual PSL(2,ℂ) gauge group of the sphere is canceled by the action of conformal transformations on the winding interaction insertions. We formulate a precise version of the replica trick in terms of (infinitesimally) non-integer winding condensates to produce the entropy of the BTZ black hole. The resulting entropy can be calculated from the one-point function of a non-local operator on the worldsheet.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2026

Evaluation of Superalloy 718 Additively Manufactured Lattice Blocks

Lattice block structures made up of high temperature superalloys could offer advantages in density, efficiency, and tailored properties. Three candidate lattice designs were screened through additive manufacturing of superalloy 718. Laser powder bed fusion was applied with 718 powder to produce lattice blocks for three-dimensional octahedral unit cell designs of three heights. As-designed versus additively manufactured 718 lattices were compared, including structural dimensions, densities, defects, grain structures, crystallographic texture, and surface residual stresses. Manufactured lattice I diverged the most from its design, with both corner and center nodes merged into continuous columns. Manufactured lattice III came closest to its design, though the actual nodes and struts were still larger in cross section than in the design. Only modest grain coarsening and negligible chemical segregation were observed for all three designs, suggesting uniform thermo-physical and mechanical properties are possible. Significant tensile residual stresses were present at the surface of the manufactured blocks, with highest stresses in the building direction. Current findings indicate this concept could produce useful superalloy structures for high-temperature-capable static components requiring tailored density, and thermo-physical/mechanical properties.

super alloys↗
DOE OSTI2026

Statistical Uncertainty of Inhalation Dose Coefficients: Impact of Particle Deposition in ICRP 66 Human Respiratory Tract Model

Inhaled radioactive materials can pose a long-term health concern, as the material can be incorporated into the body’s metabolic pathways and remain in organs and tissues for extended durations. During the retention period, the radioactive material may localize in a source organ and irradiate adjacent target organs and tissues. Distribution of these materials changes over time, requiring biokinetic modeling to evaluate their movement through various tissues and organs. The evolving distribution depends on multiple inputs characterizing the inhaled material, such as particle size and size distribution, particle density, aspect ratio, specific radionuclide, the chemical form, and solubility. In addition, biological parameters such as breathing rate, breathing type (nasal or nasal/oral), respiratory system morphometry, tidal volume, functional residual capacity, and anatomical dead space all influence material transport. These aerosol properties and physiological characteristics of the respiratory tract jointly define a range of initial conditions that influence the time-dependent distribution of radioactive material. To evaluate both uncertainty in the initial conditions of inhalation exposure and the final output (committed effective dose) from biokinetic models, a Python-based software tool, Radiological Exposure Dose Calculator (REDCAL), was developed to propagate uncertainty within the human respiratory tract model. Focusing on deposition fraction uncertainty, the primary objective was to characterize the initial activity distribution across respiratory regions as a function of anticipated particle sizes and distributions. The impact of the deposition fraction uncertainty was propagated to committed effective dose coefficients for selected radionuclides in a companion publication. For each particle size, a lognormal distribution, characterized by its geometric mean as defined within ICRP Publication 66, serves as the basis for introducing uncertainty into the physical processes governing deposition in various lung regions. Finally, this study addresses the deposition process and examines how uncertainty in deposition mechanisms affects activity distribution in the airways, ultimately presenting the expected range and standard deviation of deposited activity as a function of particle size.

International Commission on Radiological Protectio↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Unconventional solitonic high-temperature superfluorescence from perovskites

Fast thermal dephasing limits macroscopic quantum phenomena to cryogenic conditions and hinders their use at ambient temperatures. For electronic excitations in condensed media, dephasing is mediated by thermal lattice motion. Therefore, taming the lattice influence is essential for creating collective electronic quantum states at high temperatures. Although there are occasional reports of high-T c quantum effects across different platforms, it is unclear which lattice characteristics and electron–lattice interactions lead to macroscopically coherent electronic states in solids. Here we studied intensity fluctuations in the macroscopic polarization during the emergence of superfluorescence in a lead halide perovskite and showed that spontaneously synchronized polaronic lattice oscillations accompany collective electronic dipole emission. We further developed an effective field model and theoretically confirmed that exciton–lattice interactions lead to a new electronically and structurally entangled coherent extended solitonic state beyond a critical polaron density. The analysis shows a phase transition with two processes happening in tandem: incoherent disordered polaronic lattice deformations establish an order, while macroscopic quantum coherence among excitons simultaneously emerges. Recombination of excitons in this state culminates in superfluorescence at high temperatures. Our study establishes fundamental connections between the transient superfluorescence process observed after the impulsive excitation of perovskites and general equilibrium phase transitions achieved by thermal cooling. By identifying various electron–lattice interactions in the perovskite structure and their respective role in creating collectively coherent electronic effects in solids, our work provides unprecedented insight into the design and development of new materials that exhibit high-temperature macroscopic quantum phenomena.

36 MATERIALS SCIENCE↗