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Physics Condensed Matter

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Friday 18 September

Mesoscale and Nanoscale Physics

Transport statistics and thermoelectric performance of Hofstadters butterfly

We investigate electrons subject to a magnetic field that may tunnel along a square lattice and additionally to two electronic leads. Using non-equilibrium Greens functions we evaluate the transmission and from that particle and energy currents and zero-frequency noise of the setup. We identify sweet spots for which the transmission reaches unity over broad frequency windows – carried by topologically protected boundary modes that are quite robust against local fluctuations of on-site energies. These transmission plateaus can be exploited for the implementation robust current standards, clocks and thermoelectric devices.
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Mesoscale and Nanoscale Physics

Floquet-spin-orbit compensation and flat- and quadratic-band contact in the $\alpha$-$T_3$ lattice

We investigate Floquet–spin-orbit compensation in the three-band $\alpha$-$T_3$ system, which interpolates between graphene at $\alpha=0$ and the dice lattice at $\alpha=1$. By tuning the interplay between an off-resonant circularly polarized optical field and intrinsic spin–orbit coupling, we identify three distinct pairwise band-degeneracy conditions in the quasienergy spectrum: (i) valley–spin degeneracy, (ii) spin–band degeneracy, and (iii) flat–dispersive band degeneracy. The flat band is not an artifact of a two-band reduction but rather an exact property of the continuum Hamiltonian at this compensation point, where the complete three-band Hamiltonian supports a momentum-independent dark state. A winding-two low-energy Hamiltonian and a finite-momentum Berry-curvature maximum, whose radius scales as the square root of the detuning, emerge from detuning this contact. We further show that the intrinsic transverse thermoelectric response encodes these spectrum patterns. The flat- and quadratic-band degeneracy can be predicted for $0<\alpha<1/2$ because the two response scales linked to the linear contacts have a monotonic ratio independent of the common spin–orbit energy scale. This allows an inverse determination of $\alpha$ and of the common spectral scale. The analytical results are confirmed by full three-band Kubo calculations, which also define the regime in which this inverse characterization is still observable. These results connect an experimentally accessible, Berry-curvature-sensitive thermoelectric response to tunable Floquet–spin–orbit band geometry.
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All authors Imtiaz Khan, Muzamil Shah, Reza Asgari, Gao Xianlong

Soft Condensed Matter

Tunable parametric vibrations in fluid ferroelectric fibres

Freely suspended ferroelectric-nematic fibres combine 1D fluidity with macroscopic spontaneous polarisation. Under alternating electric fields, we observe a sequence of dynamical states, from subthreshold pulsations to polarity-dependent axial flow, and sustained transverse oscillations. We show that the oscillatory state arises from a parametric instability of a liquid string whose effective tension is dominated by the electrical polarisation-field coupling contribution. A Floquet model incorporating finite-time polarisation switching captures the observed resonance tongues, modal selection, and square-wave response. These results establish ferroelectric-nematic fibres as electrically programmable fluid resonators coupling polar order and interfacial flow with nonlinear vibration.
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All authors Alexander Dieter-Jarosik, Hajnalka Nádasi, Rachel Tuffin, Melanie Klasen-Memmer, Alexey Eremin

Materials Science · Cross-listed from physics.optics

Programmable Intrinsic Circularly Polarized Emission

Circularly polarized luminescence (CPL) is central to chiral photonics, yet programming circularly polarized emission at the nanoscale remains challenging. Here, we program intrinsic CPL at its microscopic origin in laser-written all-inorganic perovskite nanocrystals embedded in glass. High-resolution transmission electron microscopy reveals a core-shell-like variation in interplanar spacing associated with intrinsic CPL, consistent with torsional lattice distortion. The torsional lattice distortion breaks inversion symmetry, while density functional theory calculations show that it lifts the spin degeneracy of the band-edge electronic states. Power-dependent measurements further reveal a transition from birefringence-mediated circular polarization to intrinsic CPL, accompanied by the emergence of a distinct core-shell-like lattice distortion in the nanocrystals. By tuning the incident linear polarization angle and focal depth, we deterministically control both the handedness and magnitude of the intrinsic CPL, with |glum| of approximately 4 ^ 10^-3. These results show that programmable intrinsic CPL originates from the structural and electronic properties of the emitting nanocrystals, enabling circularly polarized emission to be controlled at its microscopic origin and spatially encoded within a monolithic material.
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All authors Yujie Jiao, Zhenqin Li, Yide Chang, Yongsen He, Xiaoyu Sun, Wei Lyu, Jiayu Ding, Zhaolin Zhong, Puxin Yang, Chi Chen, Bangjie Song, Min Qiu, Yanming Wang, Siying Peng

Materials Science

Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations

Accurately modeling nonadiabatic electronic energy dissipation in atomistic simulations of radiation damage remains a key challenge. Existing models often rely on arbitrary thresholds and neglect trajectory-dependent, band-structure, and nonlinear effects. A model developed by Tamm et al. (\href{https://doi.org/10.1103/PhysRevLett.120.185501}{doi:10.1103/PhysRevLett.120.185501}) offers a nonempirical description of electronic dissipation for atomistic simulations, but has not been directly benchmarked in the electronic stopping regime. We present the first such benchmark via the comparison of atomistic simulations with experimental ion transmission experiments. The model accurately captures the magnitude and trajectory-dependence of the predicted energy losses. These results support the reliability of the model for predictive large-scale atomistic simulations of radiation cascades.
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Soft Condensed Matter

Phase Separation in a system of Brownian inertial rotors

We uncover an emergent phase separation in a system of inertial dumbbells put into persistent rotation by a constant applied torque, breaking chiral symmetry, while interacting with each other through repulsive hard-core interactions. We numerically determine the phase diagram of the model, showing that there exists a binodal and a spinodal region where the system separates into a dense liquid and an ordered phase, which we identify as hexatic. An analysis of the system pressure unveils that the mechanism underlying the phase separation is heavily controlled by inertia. Locally injected kinetic energy is steadily stored into the system in a way that depends on density and that, at large inertia, results in a hot dilute and cool dense state, leading to a generically unstable homogeneous phase. The interplay between dumbbells' arrangement into clusters and chiral forces produces a spontaneous rigid rotation of the clusters around their centers of mass.
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All authors Lucio Mauro Carenza, Pasquale Digregorio, Massimiliano Semeraro, Antonio Suma, Ignacio Pagonabarraga, Giuseppe Gonnella

Materials Science

Orbital angular momentum accumulation in SrVO3 thin films

Orbital transport in light transition metals has emerged as a promising route toward angular-momentum electronics, with Hanle magnetoresistance (HMR) providing a direct electrical probe of the orbital Hall effect (OHE) in non-magnetic conductors. Here we report magnetoresistance signatures consistent with orbital HMR in epitaxial SrVO$*3$ (SVO), a narrow-band $d^1$ oxide grown on (001)-oriented (LaAlO$*3$)$*{0.3}$(Sr$*2$TaAlO$*6$)$*{0.7}$ substrates. In films of different thickness and longitudinal resistivity, field-dependent measurements reveal a reproducible positive, even-in-field, and approximately quadratic $\Delta\rho*{x-y}$ response, as expected for HMR. Angular measurements characterize the corresponding magnetoresistance anisotropy and reveal an additional non-Hanle contribution. Density functional theory (DFT) calculations yield an intrinsic orbital Hall conductivity $\sigma*{\mathrm{OH}}^{\mathrm{DFT}} = 390,(\hbar/e),\Omega^{-1}\mathrm{cm}^{-1}$ and a spin Hall conductivity $\sigma_{\mathrm{SH}}^{\mathrm{DFT}} = -12,(\hbar/e),\Omega^{-1}\mathrm{cm}^{-1}$ at the Fermi level, corresponding to $|\sigma_{\mathrm{OH}}^{\mathrm{DFT}}/\sigma_{\mathrm{SH}}^{\mathrm{DFT}}| \approx 33$, thus indicating a predominantly orbital response. Using the diffusive HMR framework with $\lambda_{\mathrm{OD}} = 2$ nm as a reference value, the 20.8 nm film gives conservative saturation-limit lower-bound (LB) estimates $\theta_{\mathrm{OH,LB}} = 0.0144 \pm 0.0004$ and $\sigma_{\mathrm{OH,LB}} = (460 \pm 11),(\hbar/e),\Omega^{-1}\mathrm{cm}^{-1}$, comparable to the DFT value. Across the series, lower-bound estimates obtained with the same $\lambda_{\mathrm{OD}}$ increase overall with longitudinal conductivity. These results suggest that narrow-band $d^1$ metallic oxides are a promising platform for orbital transport.
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All authors Julien Brehin, Montserrat X. Aguilar-Pujol, Dongwook Go, F. Casanova, J. Fontcuberta, E. Longo

Materials Science

Single Best Fits Can Be Misleading: Resolving Common Trapping Signatures across FA–Cs Perovskites

Identifying defects responsible for non-radiative recombination in metal-halide perovskites remains challenging, with no common defect signatures established across compositions. Here, we combine fluence-dependent time-resolved photoluminescence, full Shockley–Read–Hall modelling and Bayesian posterior inference across an FA$_{1-x}$Cs$_x$PbI$_3$ compositional series. We show that trap occupation governs carrier dynamics and defect-parameter identifiability in semiconducting materials: weakly occupied states exhibit electron-capture-coefficient–trap-density degeneracies, whereas trap filling lifts them. In our perovskite systems, a non-degenerate signature $T\beta$, characterized by a strongly asymmetric $\beta_p/\beta_n$ capture-coefficient ratio, occurs across all compositions, suggesting substantial trap filling is a general feature of perovskite carrier dynamics. We further identify $T\alpha$ as a shared, device-performance-limiting non-radiative recombination channel, while a shallow $T\epsilon$ signature unique to FAPbI$_3$ produces the largest steady-state non-radiative recombination rate and is consistent with the previously observed high stacking-fault density of this composition. This framework therefore provides a basis for comparing trapping signatures across different semiconducting materials at room temperature.
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All authors Maxim Simmonds, Katarzyna Pydzińska-Białek, Thomas C. Rossi, Mostafa Othman, Aïcha Hessler-Wyser, Christian Wolff, Christophe Ballif, Vincent M. Le Corre, Eva Unger

Soft Condensed Matter

Granular structure and heterogeneous deformation preceding avalanches

Granular packings undergo intermittent rearrangements, known as precursors, before avalanche onset. Using grain-scale tracking in an inclined granular layer, we show experimentally that the number and recurrence of precursors change with the compatibility between the anisotropic structure inherited from preparation and the subsequent loading direction. Preparation also modifies the propagation of the mobility front, defined as the region in which the packing undergo measurable displacement: frequent precursors produce small progressive advances, whereas rare precursors involve larger extensions. By contrast, several features remain unchanged across protocols. The ensemble-averaged displacement always decays exponentially with depth over approximately four grain diameters, while the local shear-strain variance follows a common quadratic scaling with the mean strain. A two-state model suggests that, regardless of the packing structure, local strain heterogeneities affect approximately one quarter of the elementary cells, superimposed on the exponential strain profile. The reported results separate preparation-dependent precursor activity from the robust spatial features of the deformation preceding avalanches.
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All authors Ibrahim Awada, Michel Bornert, Vincent Langlois, Julien Léopoldès

Statistical Mechanics

The charge dependent hard-sphere model: Polycrystals as low-energy configurations

We investigate the emergence of rigid polycrystalline structures in atomistic ionic particle systems as low-energy configurations. The interaction between particles of opposite charge is modeled by hard spheres that interact when they are tangential. The interaction between particles of same charge is modeled as a hard repulsion that forces a minimal distance between them. The atomistic energy is frame invariant, and no underlying reference lattice is assumed on the ionic configurations. The asymptotic behavior of configurations with finite surface energy scaling is identified by means of $\Gamma$-convergence. The related continuum theory is described by piecewise constant fields that encode the local orientation of the configuration. The limiting energy is local and concentrates at grain boundaries, which correspond to the boundaries of the regions where the underlying configuration has a constant orientation. The limiting energy density is anisotropic and depends on the relative misorientation of the two grains, their translation misfit, and the normal to their interface. Furthermore, we perform a fine analysis of surface energies for solid-solid and solid-vacuum phase transitions and determine energetically favorable orientation mismatches. This relies on a structure result for our grain boundaries, which shows that, due to the rigid setup, interpolating layers near the grain interface are energetically not favorable.
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Mesoscale and Nanoscale Physics

Rydberg excitons in core-shell nanostructures I. Optical properties

Optical properties of Cu$_2$O-metal core-shell nanostructures containing Rydberg excitons are examined. Calculations of electron and hole eigenfunctions and eigenenergies are used to calculate exciton energy and its dependence on system geometry and dimensionality. The limits of very small and very large structures are discussed, making the results applicable to low principal quantum number excitons as well as to Rydberg states. The Real Density Matrix Approach method is used to calculate the optical properties of the studied systems.
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Statistical Mechanics

Local Detailed Balance in the Lorenz Model: Replaces the Butterfly with Frenetic Bursting

The Lorenz system is the canonical low-order model of convective instability, yet its dissipative and driving terms have never been checked against, nor constructed from, an explicit thermodynamic bookkeeping. We derive a modification that satisfies the local-detailed-balance condition for macroscopic relaxation toward nonequilibrium steady states, thereby identifying the thermodynamic force, entropy-production rate and frenesy of the resulting flow. The resulting model produces a transition from a quiescent fixed point to a robust, large-amplitude relaxation oscillation, closely analogous to recharge-discharge oscillator paradigms used for the El Nino-Southern Oscillation. The system alternates between a long, nearly reversible recharge phase and a brief, violently frenetic discharge burst, during which essentially all of the cycle's activity and entropy production is concentrated.
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Strongly Correlated Electrons · Cross-listed from math-ph

A Functorial Theory of Defects in Abelian Chern-Simons Theory

Recent work has constructed Abelian Chern-Simons theories as categorical TQFTs, allowing us to naturally incorporate categorical defects and construct defect extensions of Abelian Chern-Simons TQFTs. We first identify the Turaev-Viro realizations of Abelian Chern-Simons theory in the center and doubled pointed modular cases, clarifying the distinction between single bulk realizations and canonical doubled ones. Then we obtain Turaev-Viro partition functions in terms of Reidemeister-torsion densities. Alternatively, the Alterfold construction supplies the associated topological boundaries, domain walls, and condensation sectors, establishing an explicit Alterfold/Chern-Simons dictionary. We show that the finite quadratic module is the invariant controlling the bulk theory, its topological symmetries, orientation-reversal invariance, and defects. We further show that multicomponent Abelian BF theory arises as the extended TQFT of an off-diagonal Abelian Chern-Simons theory, placing it naturally within the same extended framework. Finally, we demonstrate that recently proposed Abelian Chern-Simons dualities do not define a genuine TQFT duality. These results provide a concrete model for defects in Abelian topological orders and suggest a route toward the non-Abelian case.
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Other Condensed Matter · Cross-listed from quant-ph

Weighted Berry curvature and global geometry of mixed quantum states

We examine the geometric interpretation of the quantum geometric tensor proposed in [Phys. Rev. B 110, 035404 (2024)] for mixed quantum states, focusing on its imaginary part, which is proportional to a weighted sum of the Berry curvatures of the eigenstates of the density operator. While the real part naturally decomposes into Fisher–Rao and weighted Fubini–Study contributions, we show that the imaginary part does not, in general, coincide with the curvature of a connection on a globally defined U(1) line bundle whose holonomy yields a mixed-state geometric phase. Using a two-level system as an explicit example, we demonstrate that its surface integral depends on the choice of surface bounded by the same closed path, with ambiguities that are not integer multiples of $2\pi$.
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Materials Science

Strain-Induced Relaxor Multiferroicity at Room Temperature in Hexaferrite BaFe12O19 Thin Films

Multiferroic materials that combine magnetic and electric order at room temperature are rare. Here, we demonstrate strain-induced room-temperature polar order in the ferrimagnetic hexaferrite BaFe12O19. First-principles calculations reveal a strain-tunable energy landscape with multiple competing dipolar configurations and predict that compressive strain favors polar distortions. Using an isostructural Sr1.03Ga10.81Mg0.58Zr0.58O19 substrate, we grow coherently strained BaFe12O19 films with 1.1% in-plane biaxial compression. Second-harmonic generation measurements demonstrate inversion-symmetry breaking and establish a strain-stabilized polar phase that persists to at least 1000 K. Multislice electron ptychography directly reveals enhanced off-centering of Fe3+ ions within the trigonal-bipyramidal sites of the strained films and spatially varying local polarization, demonstrating the formation of polar nanoregions. Path-integral Monte Carlo simulations further show that compressive strain suppresses quantum fluctuations and stabilizes these local polar distortions. Together, these results establish strain-engineered BaFe12O19 as a room-temperature relaxor multiferroic, in which robust ferrimagnetism coexists with nanoscale polar order. Our work demonstrates a route for transforming an incipient ferroelectric ferrimagnetic into a polar magnetic material through epitaxial strain.
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All authors Yilin Evan Li, Harikrishnan KP, Sankalpa Hazra, Zhiren He, Jayanti Higgins, ChanJu You, Mario Brützam, Jiaqiang Yan, Anna Park, Maya Ramesh, Wenwen Zhao, Jayda Shine, David G. Mandrus, Ramamoorthy Ramesh, Ankit S. Disa, Christo Guguschev, Guru Khalsa, Craig J. Fennie, Venkatraman Gopalan, Yu-Tsun Shao, David A. Muller, Darrell G. Schlom

Materials Science

The Critical Role of Itinerant Contributions to Orbital Angular Momentum Relaxation and Dynamics

Orbital angular momentum (OAM) is a promising degree of freedom for low-dissipation transport and magnetization control, yet its relaxation mechanisms remain controversial, with atomcentered approximations (ACA) predicting much shorter OAM diffusion lengths than experiments. We address this discrepancy using first-principles Lindbladian density-matrix dynamics, capturing electron-phonon scattering and itinerant OAM contributions, together with a first-principles parameterized tight-binding approach that separates the ACA and itinerant components. In MoS2,a strong-spin-orbit-coupling (SOC) system, orbital relaxation is multi-timescale, with fast intervalley redistribution followed by slower decay coupled to the spin. In weak-SOC silicene, spin and orbital dynamics decouple; an electric field tunes spin relaxation while leaving orbital lifetimes unchanged. In both materials, ACA orbital lifetimes are at least one order of magnitude shorter than itinerant ones, due to ultrafast precession driven by crystal-field splitting, absent from the itinerant component. These results demonstrate that going beyond atom-centered models is essential for describing orbital relaxation and diffusion.
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All authors Andrew C. Grieder, Luis M. Canonico, Frederico Simões, Aron W. Cummings, Yuan Ping

Soft Condensed Matter

Granular thermostat implementation within the soft-sphere Discrete Element Method (DEM) framework, considerations and limitations

Dense granular flows are commonly investigated using the soft-sphere Discrete Element Method (DEM), whereas large-scale applications generally require continuum models. Granular temperature, defined as the variance of particle velocity fluctuations, is a relevant variable to collapse rheological scaling. However, experimental forcing approaches used to control temperature also affects other aspects of the granular state. An alternative is to use a thermostat algorithm to control the fluctuation energy directly. Although thermostat algorithms are well established in Molecular Dynamics (MD), their behaviour in dissipative DEM systems has received comparatively little attention. We show that conventional Langevin and Nosé-Hoover thermostats exhibit complementary limitations: Langevin control requires strong coupling to offset collisional dissipation, thereby damping particle dynamics, whereas Nosé-Hoover does not independently disrupt the correlations and segregation generated by repeated inelastic collisions, leading to non-ergodic and numerically unstable states. To address these limitations, we introduce two pairwise hybrid formulations combining deterministic temperature regulation with stochastic decorrelation. Both enforce the prescribed temperature, while variation of the stochastic decorrelation timescale modifies velocity statistics and associated mesoscopic properties such as diffusivity. Finally, application to pressure-controlled simple shear shows that increasing granular temperature at fixed inertial number reduces the apparent friction, consistent with previously reported trends. The framework therefore provides controlled reference states for comparing differently forced granular systems and identifying the variables required for temperature-dependent constitutive models.
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Quantum Gases

Efficient MPO Construction for Long-Range Hamiltonians with Periodic Boundary Conditions: Application to Many-Body Dynamics

Matrix product operator (MPO) serves as a fundamental component in tensor network simulations of quantum many-body dynamics. We employ an MPO construction that introduces additional propagation channels to embed both periodic boundary conditions and finite-range couplings directly into an open boundary MPO. We apply this construction within the time-dependent variational principle (TDVP) framework to simulate quench dynamics in a spin-1/2 chain with finite-range interactions, and benchmark the results numerically against the fourth-order Runge-Kutta method, finding excellent agreement for both single-body and two-body observables. The approach offers a practical route for tensor network simulations of many-body dynamics in periodic finite-range systems.
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Mesoscale and Nanoscale Physics

Projective representation theory of spin space groups

Spin space groups provide the natural symmetry framework for magnetic crystals with weak spin-orbit coupling, but extracting their physical consequences requires a general theory of irreducible representations. The central difficulty is that spin space groups are represented projectively: their factor systems can render lattice translations noncommuting, induce nonsymmorphic actions in momentum space, and modify the projective structure of little cogroups. These effects lie beyond conventional space-group and double-group representation theory. Here, using Mackey's theory of group extensions, we develop a unified constructive framework for all collinear, coplanar, and noncoplanar spin space groups, including antiunitary symmetries and general factor systems. A central technical result is a canonical decomposition of the relevant factor system $\nu$ into a translational factor $\sigma$, a mixed factor $\gamma$ coupling translations to point-group operations, and a point-group factor $\alpha$. This decomposition makes transparent how ordinary representation theory is modified: $\sigma$ determines the projective translation algebra and the appropriate Brillouin zone, $\gamma$ controls the momentum-space group action and can make it nonsymmorphic, and $\alpha$ contributes to the factor systems of little cogroups. On this basis, we construct all projective irreducible corepresentations by induction over momentum-space orbits. The framework identifies which nonsymmorphic momentum-space symmetries can be realized by spin space groups and reveals Brillouin spaces that are compact flat manifolds rather than tori, symmetry-enforced Zak phases, reconstructed high-symmetry momenta and band degeneracies, and new types of quasiparticles. Our results establish the representation-theoretic foundation for systematic studies of weak-spin-orbit-coupled magnetic materials.
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Soft Condensed Matter

Simulation and Network Assembly Pipelines for Dynamically Bonded Soft Materials

Soft materials linked by reversible covalent or supramolecular bonds form a diverse class of assemblies with promising applications from nanoscience to medicine. Experiments typically probe bulk phase behavior and rheology, but it remains difficult to measure how microscopic bonding kinetics and the mechanics of the constituent elements give rise to bulk properties. Coarse-grained molecular dynamics (MD) simulations can bridge these scales, but most simulation approaches do not control individual bond kinetics, and those that do were mostly developed for bespoke applications that do not readily generalize. Here we present pySNAP (Simulation and Network Assembly Pipelines), a modular open source Python platform that integrates tunable dynamic bonding with a workflow, template, and analysis setup, so that users can study a wide range of systems with only small changes to input files. The platform is built on the GPU-accelerated HOOMD-blue MD engine and integrates DyBond, a GPU-accelerated plugin that forms and breaks bonds consistent with an equilibrium distribution and supports bonding between multiple types of partner species. Around this core, the snap_simulate package compiles a directory of parameter files into a HOOMD-blue simulation, and the snap_workflow package orchestrates the resulting parameter sweeps across workstations and high-performance computing schedulers. We describe the theory behind simulated dynamic bonding and how to use the package, from setting up a parameter sweep to analyzing its results, and demonstrate the framework on a diverse range of dynamically bonded systems, showing that it accommodates distinct interaction mechanisms, geometries, and physical scenarios within a unified workflow, while enabling both reproduction of existing models and rapid construction of more complex composite systems.
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All authors Tanner A. Wilcoxson, Tianhao Li, Tyla R. Holoman, Gaurav Mitra, Thomas M. Truskett, Glen M. Hocky

Materials Science

Adaptive Mesh Coarsening for Efficient Phase-Field Fracture Simulations

Phase-field models provide a versatile framework for simulating fracture nucleation and propagation without explicit crack tracking. Their principal computational challenge is the need to resolve a small regularization length with a sufficiently fine finite element mesh. This requirement can render uniform-mesh simulations prohibitively expensive, particularly for three-dimensional problems, problems involving distributed crack nucleation, and soft nearly incompressible materials. Adaptive mesh refinement offers a natural means of reducing this cost, but existing approaches often rely on heuristic refinement indicators, are primarily designed for problems containing pre-existing cracks, and retain increasingly large refined regions as cracks grow in size. This work presents an adaptive mesh coarsening framework along with adaptive mesh refinement for phase-field fracture. The coarsening strategy replaces the fractured region in the crack wake with a coarse crack band that preserves the essential mechanical behavior of a crack, making it necessary to have a refined mesh only in a small region near the tip of the growing crack. The method introduces a physics-based refinement indicator derived from the violation of the material strength surface, which is a necessary condition for fracture evolution. The indicator therefore robustly identifies regions where crack nucleation or propagation is imminent and can be applied across arbitrary materials, geometries, and loading conditions. The framework is implemented in parallel within FEniCSx; the supporting finite element codes are made available. Its generality and substantial computational benefit are demonstrated through benchmark problems involving crack propagation and nucleation under quasi-static and dynamic loading, for soft and hard materials, and for thermomechanical fracture.
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Thursday 17 September

Soft Condensed Matter · Cross-listed from q-bio.NC

Field closure, ice neurons, and when a dendrite is a motif

Dendritic silhouettes are cheap. Pond ice neurons, diffusion-limited aggregates, wiring-minimizing arbors, and biological neurons can share a branching statistic because they share a growth instability, not because they are functionally similar. We take that observation as a modeling constraint. The ice neuron only structurally resembles a biological neuron. A biological neuron carries an internal state and a field that it helps generate, letting geometry, dynamics, and field co-sculpt one another. In our construction, the ice neuron is the zero-gain limit of an interfacial system in which a FitzHugh–Nagumo state lives on the moving front and writes back into the field that drives it, with dimensionless gain $\gamma$. At $\gamma=0$, morphology and internal dynamics decouple into a Mullins–Sekerka growth band and a damped oscillator. Finite $\gamma$ deforms the spectrum, shifts the selected instability, and opens an oscillatory region below the isolated Hopf threshold. On a dendrite grown at $\gamma=0$ and then frozen, field closure increases distal persistence without changing the geometry; its first-order effect remains positive across repeated realizations of the same growth rule and localizes to a small set of non-cable field shortcuts. Nonlinear dynamics remain finite beyond the linear instability: below threshold, closure is almost the transmission; at spike amplitude, it is a correction to a regenerative cable event. A dendritic tree therefore is not intrinsically a structural spandrel. Shape alone is morphology without an internal state or a source term. That is the dendritic silhouette of the ice neuron. Excitability adds an active cable. Field closure is the biophysical mélange in which the neuron helps write the field that acts back on it, sculpting its dynamics and, during growth, its structure. That is a biological neuron.
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Statistical Mechanics

The Scale Invariance Behind Boltzmann Counting

Boltzmann counting possesses an exact scale invariance from which the specific entropy emerges without asymptotic approximation. Under thermodynamic replication, this invariance exposes the Gibbs excess at the multinomial level. Its resolution reveals a state-dependent scale structure whose additive refinement generates a continuum reference measure, giving a combinatorial origin to the reference structure of continuous statistical mechanics. The resulting entropy is relative to this measure, and for an ideal gas the scales acquire operational meaning through reversible work.
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Materials Science

A Hybrid Quantum Neural Network to Analyse Big Experimental Powder X-ray Diffraction Data

Quantitative analysis of experimental powder X-ray diffraction data remains challenging when evaluating complex multiphase materials and noisy measurements. We introduce a hybrid quantum neural network framework designed to extract quantitative parameters, such as phase weight fractions and scale factors, directly from one-dimensional powder diffraction patterns without iterative refinement. The model combines noise-aware classical simulator pre-training with fast downstream fine-tuning on quantum processing unit features, ensuring stability against hardware decoherence. We demonstrate the practical utility of this approach by deploying the trained network onto an IBM quantum computer to analyse experimental X-ray diffraction computed tomography datasets from a three-phase solid oxide fuel cell containing ca. 10,000 patterns and a four-phase lithium-ion battery containing ca. 20,000 patterns). The network successfully reconstructs quantitative spatial phase maps in strong agreement with classical Rietveld refinement, paving the way for using quantum computing hardware to analyse real-world materials characterisation data.
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All authors H. Dong, S.D.M. Jacques, M.Q. Hlatshwayo, E. Papoutsellis, K. Georgopoulos, A. M. Beale, A. Vamvakeros

Materials Science

From Ferroionic Instability to Domain Patterns at an Exposed Surfaces of Multiaxial Ferroelectrics

We analyze the formation of domain structures in multiaxial ferroelectrics with an open, electrochemically compensated surface. The model combines vector polarization, surface electrochemistry, electrostatics, compatible strain, and competitive adsorption on common sites. We construct homogeneous phase maps and analyze polarization instabilities, first assuming perturbations that are uniform through the film thickness and then allowing depth-dependent polarization profiles. Nonlinear continuation follows the growth of these modulations into developed domains. Optimization of their period and tests of their stability establish how the initial instability wavelength relates to the preferred spacing of an established domain structure. We also consider surface ordering above a stable, weakly anisotropic bulk as a constitutive limit relevant to ferroelectric relaxors, providing insight into possible origins of their periodic surface modulations. Surface energies with the same quadratic terms can produce the same initial instability but favor different developed states, including periodic domains and uniform in-plane polarization. This analysis provides a procedure for connecting the initial development of ferroelectric modulations to amplitude selection, wavelength adjustment, and the subsequent evolution of the resulting domain structures.
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Soft Condensed Matter

Existence and Uniqueness of Nearest Stealthy Hyperuniform Configurations from Random Initial Conditions

We prove that, for almost every uniformly random configuration of $N$ particles in a two-dimensional periodic square domain, there exists a unique nearest stealthy hyperuniform configuration, up to floppy-mode displacements, when a finite set of $m$ low-$k$ Fourier modes is constrained to vanish exactly. Under an explicit full-rank Jacobian assumption, the displacement component orthogonal to the tangent space of the finite-mode hyperuniform manifold is uniquely determined, while residual tangent-space degrees of freedom correspond to first-order floppy modes that preserve the constrained low-$k$ density fluctuations. We restrict attention to the regime of constrained-mode fraction $\chi=m/(dN)$ in which such configurations are known to remain disordered rather than crystallize. To corroborate this framework, we implement a gradient-based generator network that iteratively displaces particles to minimize a combined loss functional of hyperuniformity, short-range repulsion, and smoothness, and whose dynamics is expected to approximate the theory's minimal orthogonal projection onto the hyperuniform manifold. The network drives generic random configurations toward disordered hyperuniform representatives, progressively suppressing long-wavelength density fluctuations as measured by the structure factor and number-variance exponent\textcolor{black}{, over a reciprocal-space window that extends well beyond the explicitly constrained modes and is bounded, as we show, by the structure-factor sum rule. Local bond-orientational analysis and the absence of Bragg peaks confirm that the resulting states remain disordered}. This integrated analytical and computational approach provides a rigorous geometric foundation for understanding stealthy hyperuniformity and for generating its disordered representatives from generic random configurations.
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Quantum Gases

Analytic results for thermal correlation enhancement after a trap quench

We investigate the nonequilibrium evolution of density correlations in a thermal one-dimensional Bose gas following a trap quench. We focus on the Tonks–Girardeau limit and develop an analytical description based on a finite-temperature extension of Quantum Generalized Hydrodynamics. We benchmark our predictions against exact numerics for a quench from a double well to a harmonic trap and for a trap release, and assess their temperature range of validity. Our results capture the dynamical enhancement of correlations during the expansion stages, namely the crossover from thermally suppressed to power-law bulk correlations. For the trap release, the conformal distance associated with fixed bulk points decreases as $1/t$, so the correlations progressively probe a universal regime~$\sim1/x^2$ that is independent of temperature. We thus show that, in the hydrodynamic long-time regime, the bulk density correlations approach their zero-temperature equilibrium form independently of the initial temperature.
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Statistical Mechanics

Persistence, resetting, and first-passage times of an active Ornstein–Uhlenbeck particle

We study the first-passage time statistics of an active Ornstein–Uhlenbeck particle on a finite one-dimensional interval with an absorbing boundary at one end and a reflecting boundary at the other, subject to stochastic resetting. In the weak-activity regime, we develop a perturbative solution of the Fokker–Planck equation and use a renewal framework to obtain analytical expressions for the first-passage-time distribution and its low-order moments. In the absence of resetting, activity can either increase or decrease the mean first-passage time, depending on the relation between the persistence time and the diffusive time to absorption. When resetting is introduced, we determine both the onset of beneficial resetting and the finite range of resetting rates for which resetting lowers the mean first-passage time of the active system. We further show that the resetting transition depends on the velocity resetting protocol. Finally, by comparing the active particle with resetting to the passive Brownian particle without resetting, we construct a phase diagram that identifies the regions of parameter space in which activity and resetting together reduce the mean first-passage time.
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Materials Science

Polymer-free Assembly of Unencapsulated van der Waals Heterostructure Devices

Van der Waals (vdW) heterostructures provide a versatile platform for exploring emergent quantum phenomena, yet their fabrication is often limited by interfacial contamination and incompatibility with surface-sensitive characterization. Here, we demonstrate muscovite mica as a polymer-free platform for assembling and patterning vdW heterostructure devices. Mica-mediated transfer enables clean exposed surfaces suitable for atomic-resolution scanning tunneling microscopy (STM) following mild thermal annealing, without aggressive post-processing. Mica also serves as a mechanically robust support for sequential pickup assembly, eliminating intermediate release steps. Furthermore, exfoliated mica flakes function as removable shadow masks for contact deposition, enabling straightforward patterning without conventional lithography. We quantify the temperature dependence of mica-mediated graphene pickup and demonstrate gate-dependent transport in a three-terminal graphene/hBN device fabricated using the approach. By integrating transfer, sequential assembly, and contact patterning within a single materials platform, mica provides a simple and accessible route to unencapsulated vdW heterostructures for surface-sensitive spectroscopy and quantum-device applications.
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All authors Han Xuan Wong, Junjie Yu, Yuyi Yan, Adam Cronin, Felix R. Fischer

Mesoscale and Nanoscale Physics

Defect-mediated orientational ordering in stripe-forming magnetic systems

We investigate the nonequilibrium development of orientational order in a two-dimensional stripe-forming magnetic system with competing interactions. Following a quench into the stripe-ordered regime, horizontal and vertical stripes organize into orientational regions(super-domains) separated by characteristic defects. We show that the evolution towards a globally oriented stripe state is mediated by the motion and elimination of these defects, with T-junctions providing a direct microscopic measure of super-domain reorganization. The T-junction population reveals distinct dynamical regimes associated with super-domain formation, growth, and equilibration. Temperature, system size, and equilibrium stripe width modify the characteristic time scales of this evolution, while thermal fluctuations produce a finite defect population at higher temperatures. We further show that the defect dynamics observed in real space are reflected in the structure factor, providing a reciprocal-space signature of defect elimination. These results establish a microscopic defect-based description of orientational ordering in stripe-forming magnetic systems.
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