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DOE OSTI2025

Exact solution of the frustrated Potts model with next-nearest-neighbor interactions in one dimension via AI bootstrapping

The one-dimensional (1D) 𝐽 1 −𝐽 2 𝑞-state Potts model is solved exactly for arbitrary 𝑞 by analytically block-diagonalizing the original 𝑞 2 ×𝑞 2 transfer matrix into a simple 2 × 2 maximally symmetric subspace, based on using OpenAI's reasoning model o3-mini-high to exactly solve the 𝑞 = 3 case. Furthermore, by matching relevant subspaces, we map the Potts model onto a simpler effective 1D 𝑞-state Potts model, where 𝐽 2 acts as the nearest-neighbor interaction and 𝐽 1 as an effective magnetic field, nontrivially generalizing a 56-year-old theorem previously limited to the simplest case (𝑞 = 2, the Ising model). Our exact results provide insights to phenomena such as atomic or electronic order stacking in layered materials and the emergence of dome-shaped phases in complex phase diagrams. In conclusion, this work is anticipated to fuel both research in 1D frustrated magnets for recently discovered finite-temperature application potentials and the fast moving topic area of AI in science.

1-dimensional spin chains↗

DOE OSTI2018

Ferromagnetic Nanoparticles of Ising Spin-1 with a Rubik’s Cube Structure: Monte Carlo Simulations

Using Monte Carlo simulations, magnetic properties of the ferromagnetic nanoparticles of Ising spin-1 are investigated in the framework of the Ising model. The system is considered to have a Rubik’s cube structure composed of nanocubes having an equivalent exchange coupling, while, between adjacent nanocubes, the exchange coupling is assumed to vary. Both size effects and system parameters’ influence on phase diagrams of the nanosystem are studied. Thus, the magnetic properties of the system such as the critical temperature, the magnetization, and the coercive field are computed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

New method of automated statistical analysis of polymer-stabilized metal nanoparticles in electron microscopy images

The efficiency of the synthesis and application of metal/nonmetal particles several nanometers in size, prepared in solutions and stabilized with polymers, can be increased by applying a reliable statistical analysis and determining particle-size distributions for different systems. A new method for processing electron microscopy images of nanoparticles ≤10 nm in size and the program Analyzer of Nanoparticles designed for rapid recognition and measurements are presented. The program combines two approaches: threshold image processing for particle recognition and fitting the model of the particles with neighborhood background to the real experimental images.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Studying Thermodynamic Properties of the Ising Model on a Body-Centered Cubic Lattice with Competing Exchange Interactions

Using the Monte Carlo method, magnetic structures of the ground state and thermodynamic properties of the antiferromagnetic Ising model on a body-centered cubic lattice with competing exchange interactions are studied. The investigations are carried out for the ratio of the exchange interactions of next and nearest neighbors r = J{sub 2}/J{sub 1} = 2/3. All possible magnetic structures of the ground state for this ratio of exchange interactions have been obtained. It has been shown that at r = 2/3 the competition of exchange interactions does not lead to the appearance of frustration and degeneracy of the ground state. Based on the histogram data analysis, it has been shown that the phase transition of the second kind is observed in the model under study at r = 2/3.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

One-dimensional Ar-SF{sub 6} hydromodel at low-pressure in e-beam generated plasmas

A one-dimensional steady-state hydrodynamic model of electron beam generated plasmas produced in Ar-SF{sub 6} mixtures at low pressure in a constant magnetic field was developed. Simulations were performed for a range of SF{sub 6} partial pressures at constant 30 mTorr total gas pressure to determine the spatial distribution of species densities and fluxes. With the addition of small amount of SF{sub 6} (∼1%), the confining electrostatic field sharply decreases with respect to the pure argon case. This effect is due to the applied magnetic field inhibiting electron diffusion. The hallmark of electronegative discharge plasmas, positive ion—negative ion core and positive ion—electron edge, was not observed. Instead, a plasma with large electronegativity (∼100) is formed throughout the volume, and only a small fraction (≈30%) of the parent SF{sub 6} molecules were dissociated to F{sub 2}, SF{sub 2}, and SF{sub 4}. Importantly, F radical densities were found to be very low, on the order of the ion density. Model predictions for the electron density, ion density, and plasma electronegativity are in good agreement with experimental data over the entire range of SF{sub 6} concentrations investigated.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Dissipative processes in superfluid neutron stars

We present some results about a novel damping mechanism of r-mode oscillations in neutron stars due to processes that change the number of protons, neutrons and electrons. Deviations from equilibrium of the number densities of the various species lead to the appearance in the Euler equations of the system of a dissipative mechanism, the so-called rocket effect. The evolution of the r-mode oscillations of a rotating neutron star are influenced by the rocket effect and we present estimates of the corresponding damping timescales. In the description of the system we employ a two-fluid model, with one fluid consisting of all the charged components locked together by the electromagnetic interaction, while the second fluid consists of superfluid neutrons. Both components can oscillate however the rocket effect can only efficiently damp the countermoving r-mode oscillations, with the two fluids oscillating out of phase. In our analysis we include the mutual friction dissipative process between the neutron superfluid and the charged component. We neglect the interaction between the two r-mode oscillations as well as effects related with the crust of the star. Moreover, we use a simplified model of neutron star assuming a uniform mass distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Disordered Supersolids in the Extended Bose-Hubbard Model

The extended Bose-Hubbard model captures the essential properties of a wide variety of physical systems including ultracold atoms and molecules in optical lattices, Josephson junction arrays, and certain narrow band superconductors. It exhibits a rich phase diagram including a supersolid phase where a lattice solid coexists with a superfluid. We use quantum Monte Carlo to study the supersolid part of the phase diagram of the extended Bose-Hubbard model on the simple cubic lattice. We add disorder to the extended Bose-Hubbard model and find that the maximum critical temperature for the supersolid phase tends to be suppressed by disorder. But we also find a narrow parameter window in which the supersolid critical temperature is enhanced by disorder. Our results show that supersolids survive a moderate amount of spatial disorder and thermal fluctuations in the simple cubic lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Publisher Correction: Disordered Supersolids in the Extended Bose-Hubbard Model

Lin, Fei↗

DOE OSTI2011

Finite-temperature damping of collective modes of a BCS-BEC crossover superfluid

A mechanism is proposed to explain the puzzling damping of collective excitations, which was recently observed in the experiments of strongly interacting Fermi gases below the superfluid critical temperature on the fermionic (BCS) side of Feshbach resonance. Sound velocity, superfluid density, and damping rate are calculated with effective field theory. We find that a dominant damping process is due to the interaction between superfluid phonons and thermally excited fermionic quasiparticles, in contrast to the previously proposed pair-breaking mechanism. Results from our effective model are compared quantitatively with recent experimental findings, showing a good agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification

This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al{sub 2}Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al{sub 2}Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different length scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but the trend is reversed when the length-scale is large beyond a critical size of about 80 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

COOLING OF COMPACT STARS WITH COLOR SUPERCONDUCTING PHASE IN QUARK-HADRON MIXED PHASE

We present a new scenario for the cooling of compact stars considering the central source of Cassiopeia A (Cas A). The Cas A observation shows that the central source is a compact star that has high effective temperature, and it is consistent with the cooling without exotic phases. The observation also gives the mass range of M {>=} 1.5 M {sub Sun }, which may conflict with the current plausible cooling scenario of compact stars. There are some cooled compact stars such as Vela or 3C58, which can barely be explained by the minimal cooling scenario, which includes the neutrino emission by nucleon superfluidity (PBF). Therefore, we invoke the exotic cooling processes, where a heavier star cools faster than lighter one. However, the scenario seems to be inconsistent with the observation of Cas A. Therefore, we present a new cooling scenario to explain the observation of Cas A by constructing models that include a quark color superconducting (CSC) phase with a large energy gap; this phase appears at ultrahigh density regions and reduces neutrino emissivity. In our model, a compact star has a CSC quark core with a low neutrino emissivity surrounded by high emissivity region made by normal quarks. We present cooling curves obtained from the evolutionary calculations of compact stars: while heavier stars cool slowly, and lighter ones indicate the opposite tendency without considering nucleon superfluidity. Furthermore, we show that our scenario is consistent with the recent observations of the effective temperature of Cas A during the last 10 years, including nucleon superfluidity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

We report the formation and degradation of the solid electrolyte interphase (SEI) and its underlying transport properties play an essential role in the overall performance of lithium-ion batteries. This paper presents classical molecular dynamics studies on polycrystalline inorganic lithium fluoride (LiF) layers to model and predict the SEI transport properties. The ionic conductivity is obtained from the lithium-ion diffusivity in polycrystalline structures of LiF using the Nernst-Einstein relation. The predicted molecular dynamics data are used in a continuum scale phase-field model to evaluate the plating kinetics under fast charging conditions. The analysis emphasizes that the SEI ionic conductivity properties impact the plating dynamics, where SEI's low ion conductivity value is prone to large plating and subsequent capacity degradation. The combination of atomic and continuum scale studies shown herein lays a foundation to tune in SEI transport properties to decrease the amount of lithium plating and improve the performance of fast-charging batteries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Skyrmion superconductivity: DMRG evidence for a topological route to superconductivity

It was recently suggested that the topology of magic-angle twisted bilayer graphene's (MATBG) flat bands could provide a novel mechanism for superconductivity distinct from both weakly coupled BCS theory and the d-wave phenomenology of the high-T c cuprates. In this work, we examine this possibility using a density matrix renormalization group (DMRG) study of a model which captures the essential features of MATBG's symmetry and topology. Here, using large-scale cylinder-DMRG calculations to obtain the ground state and its excitations as a function of the electron doping, we find clear evidence for superconductivity driven by the binding of electrons into charge-2e skyrmions. Remarkably, this binding is observed even in the regime where the unscreened Coulomb repulsion is by far the largest energy scale, demonstrating the robustness of this topological, all-electronic pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Spectral density method to Anderson-Holstein model

Two-parameter spectral density function of a magnetic impurity electron in a non-magnetic metal is calculated within the framework of the Anderson-Holstein model using the spectral density approximation method. The effect of electron-phonon interaction on the spectral function is investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2010

Itinerant ferromagnetism in a Fermi gas with contact interaction: Magnetic properties in a dilute Hubbard model

Ground-state properties of the repulsive Hubbard model on a cubic lattice are investigated by means of the auxiliary-field quantum Monte Carlo method. We focus on low-density systems with varying on-site interaction U/t, as a model relevant to recent experiments on itinerant ferromagnetism in a dilute Fermi gas with contact interaction. Twist-average boundary conditions are used to eliminate open-shell effects and large lattice sizes are studied to reduce finite-size effects. The sign problem is controlled by a generalized constrained path approximation. We find no ferromagnetic phase transition in this model. The ground-state correlations are consistent with those of a paramagnetic Fermi liquid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Phase structure of the anisotropic antiferromagnetic Heisenberg model on a layered triangular lattice: Spiral state and deconfined spin liquid

In the present paper, we study a spin-1/2 antiferromagnetic (AF) Heisenberg model on layered anisotropic triangular lattice and obtain its phase structure. We use the Schwinger bosons for representing spin operators and also a coherent-state path integral for calculating physical quantities. Finite-temperature properties of the system are investigated by means of the numerical Monte-Carlo simulations. A detailed phase diagram of the system is obtained by calculating internal energy, specific heat, spin correlation functions, etc. There are AF Neel, paramagnetic, and spiral states. Turning on the plaquette term (i.e., the Maxwell term on a lattice) of an emergent U(1) gauge field that flips a pair of parallel spin-singlet bonds, we found that there appears a phase that is regarded as a deconfined spin-liquid state, though 'transition' to this phase from the paramagnetic phase is not of second order but a crossover. In that phase, the emergent gauge boson is a physical gapless excitation coupled with spinons. These results support our previous study on an AF Heisenberg model on a triangular lattice at vanishing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Effect of magnetic field on noncollinear magnetism in classical bilinear-biquadratic Heisenberg model

We present a Monte Carlo simulation study of a bilinear-biquadratic Heisenberg model on a two-dimensional square lattice in the presence of an external magnetic field. The study is motivated by the relevance of this simple model to the non-collinear magnetism and the consequent ferroelectric behavior in the recently discovered high-temperature multiferroic, cupric oxide (CuO). We show that an external magnetic field stabilizes a non-coplanar magnetic phase, which is characterized by a finite ferromagnetic moment along the direction of the applied magnetic field and a spiral spin texture if projected in the plane perpendicular to the magnetic field. Real-space analysis highlights a coexistence of non-collinear regions with ferromagnetic clusters. The results are also supported by simple variational calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Three-body interactions on a triangular lattice

We analyze the hard-core Bose-Hubbard model with both three-body and nearest-neighbor repulsions on a triangular lattice. The phase diagram is achieved by means of the semiclassical approximation and a quantum Monte Carlo simulation. For a system with only three-body interactions, both the supersolid phase and the one-third solid disappear while the two-thirds solid is stable. As the thermal behavior of the bosons with nearest-neighbor repulsion, the solid and the superfluid undergo the three-state Potts- and Kosterlitz-Thouless-type phase transitions, respectively. In a system with both frustrated nearest-neighbor two-body and three-body interactions, the supersolid and one-third solid are revived. By tuning the strength of the three-body interactions, the phase diagram is distorted because the one-third solid and the supersolid are suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗