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At least 343 records · Page 19

Towards Query-Efficient Black-Box Adversary with Zeroth-Order Natural Gradient Descent

Despite the great achievements of the modern deep neural networks (DNNs), the vulnerability/robustness of state-of-the-art DNNs raises security concerns in many application domains requiring high reliability. Various adversarial attacks are proposed to sabotage the learning performance of DNN models. Among those, the black-box adversarial attack methods have received special attentions owing to their practicality and simplicity. Black-box attacks usually prefer less queries in order to maintain stealthy and low costs. However, most of the current black-box attack methods adopt the first-order gradient descent method, which may come with certain deficiencies such as relatively slow convergence and high sensitivity to hyper-parameter settings. In this paper, we propose a zeroth-order natural gradient descent (ZO-NGD) method to design the adversarial attacks, which incorporates the zeroth-order gradient estimation technique catering to the black-box attack scenario and the second-order natural gradient descent to achieve higher query efficiency. The empirical evaluations on image classification datasets demonstrate that ZO-NGD can obtain significantly lower model query complexities compared with state-of-the-art attack methods.

Zhao, Pu↗

Compensation of Third-order Resonances in the High Intensity Regime

As the Fermilab Accelerator Complex enters the high-intensity era, the Recycler Ring (RR) needs to mitigate the detrimental effect of third-order resonance crossing. Third-order resonance lines can be compensated to first order by cancelling out the global Resonance Driving Terms (RDTs) using the response matrix method. This compensation scheme has been proven to work at low intensities, i.e., in the single-particle regime. In order to evaluate the effectiveness of this compensation scheme at higher intensities, this study looks at dynamic and static tune scans, with and without resonance compensation, and different space charge tune shifts. Special care was taken in order to disentangle effects from space charge tune shift, structure resonances and space charge driven resonances.

43 PARTICLE ACCELERATORS↗

Optimizing the sextupole configuration for simultaneous correction of third order resonances at the recycler ring

For the Recycler Ring at Fermilab, space charge tune shifts of almost 0.1 will have to be dealt with under the Proton Improvement Plan (PIP-II) framework. This will lead to the excitation of third order resonances. The minimization of Resonance Driving Terms (RDTs) allows to mitigate the harmful effect of these betatron resonances. Past work has shown that previously-installed sextupoles can compensate the RDTs of individual third order resonance lines, thus reducing particle losses in these operational regimes. Nevertheless, trying to compensate multiple resonances of the same order simultaneously with these existing sextupoles is limited due to current constraints in the magnets. The following study showcases the procedure to install additional sextupoles in order to aid the compensation of multiple resonances. This includes the optimization of the new sextupoles' locations in order to cancel out multiple RDTs while minimizing the currents needed. This is followed by a verification of their effectiveness by means of the RDT response matrix.

43 PARTICLE ACCELERATORS↗

Achieving Higher Order Accuracy in Space in Hydrodynamic Simulations of Self-Gravitating Gas

Modern astrophysical simulation codes employ a variety of numerical algorithms capable of achieving higher-order accuracy in both space and time. Albeit they succeed in achieving an effective higher spatial resolution and in suppressing the numerical damping of waves, to our knowledge, all current astrophysical simulations invoking self-gravity are limited to second-order accuracy in space. If we can devise an algorithm to evaluate self-gravity with a higher-order spatial accuracy, we can better the evaluation of the gravitational acceleration and gravitational energy release which dictate the evolution of many astrophysical systems. Herein, we present a numerical algorithm for self-gravitating hydrodynamics capable of achieving fourth order accuracy for a given density distribution on a Cartesian uniform grid. First, we derive the cell-averaged gravitational potential at fourth-order accuracy from the cell-averaged density by solving the Poisson equation. Next, we obtain the cell average of the product of the density and gravitational acceleration, which differs from the cell-averaged density multiplied by the cell-averaged gravitational acceleration. We then show the verification of the algorithm by applying it to critical test problems: (1) maintaining equilibria of self-gravitating slabs, even upon advection, (2) evolving a polytropic sphere with a massive power-law envelope, and (3) conservation of specific entropy during the propagation of a sound wave.

79 ASTRONOMY AND ASTROPHYSICS↗

Final Technical Report on Investigation of Short-range Ordering in Transition Metal Compounds by Diffuse Scattering

Future energy needs and sustainability require new materials with novel properties for such applications as energy production, storage and transport and microelectronics. Quantum materials with several competing interactions at the electronic level offer tremendous opportunity to discover, design and tune properties for such applications. Although it has been recognized that small deviations in atomic positions, driven by the competing electronic interactions, in crystalline materials can have significant impact on properties, it remains a challenge to accurately characterize such deviations (short-range order) due to the lack of advanced instruments and analysis tools to characterize them. This project used the powerful neutron and x-ray scattering instruments recently developed at the DOE user facilities to address this challenge. New methods and efficient analysis tools were employed to uncover the hidden ordering that is behind the unique properties of transition metal compounds. One example of hidden order revealed by this project comes from vanadium (IV) oxide (VO 2 ) and related compounds. The project found that the chemical bonds in VO 2 compete against each other, unlike most crystalline compounds where the chemical bonds cooperate to yield the ordered structure. This helps explain why different measurements yielded different, competing pictures about the nature of VO 2 , which has led to disagreement about where its physical properties come from. Another example from this project of hidden ordering comes from a class of compounds known as condensed Chevrel phases, which are superconducting compounds that are generally believed to be non-magnetic. The neutron scattering methods used in this project revealed evidence of magnetism, which usually does not coexist with superconductivity. In this case, magnetism is believed to be one part of a special type of electronic behavior that can occur in compounds that have one-dimensional bonding character.

36 MATERIALS SCIENCE↗

HLPW-4/GMGW-3: High-Order Discretization Technology Focus Group Workshop Summary

This paper summarizes the High-Order Technical Focus Group (HO-TFG) submissions for the joint 4th AIAA High Lift Prediction (HLPW-4) and 3rd Geometry and Mesh Generation Workshop (GMGW-3). The goal of the workshop was to assess the state-of-the-art in mesh generation and computational fluid dynamics software. The Common Research Model High-Lift (CRM-HL) variant served as the primary focus of the workshop, and a two-dimensional airfoil section from the CRM-HL was used as a verification test case. Here, the HO-TFG was tasked with generating high-order curved meshes for both geometries, and computing high-order solutions using both Reynolds-averaged Navier–Stokes and scale-resolving formulations. While limited by computational resources, the final results demonstrate the potential of higher-order methods to increase solution accuracy with a lower degree-of-freedom count relative to second-order discretizations.

42 ENGINEERING↗

HLPW-4/GMGW-3: High Order Discretization Technology Focus Group Workshop Summary

This paper summarizes the High-Order Technical Focus Group (HO-TFG) submissions for the joint 4th AIAA High Lift Prediction and 3rd Geometry and Mesh Generation Workshop. The goal of the workshop was to assess the state-of-the-art in mesh generation and computational fluid dynamics software. The Common Research Model High-Lift (CRM-HL) variant served as the primary focus of the workshop, and a 2D airfoil section from the CRM-HL was used as a verification test case. The HO-TFG was tasked with generating high-order curved meshes for both geometries, and computing high-order solutions using both Reynolds Averaged Navier-Stokes and scale resolving formulations. While limited by computational resources, the final results demonstrate the potential of higher-order methods to increase solution accuracy with a lower degree of freedom count relative to second-order discretizations.

Galbraith, Marshall C.↗

Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1 0 FeNi."

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗

Impact of New Physics on the JUNO-Long-Baseline Synergy in Neutrino Mass Ordering Determination

The determination of the neutrino mass ordering is one of the flagship goals in particle physics. A well-known and powerful synergy emerges when combining high-precision measurements of the effective atmospheric mass-squared splitting from electron antineutrino disappearance in reactor experiments with that from muon (anti)neutrino disappearance in accelerator-based long-baseline experiments. To fully exploit this synergy, percent-level precision in the atmospheric mass splitting is required-a target that JUNO is expected to achieve within a few months of data taking. This motivated the formulation of a mass ordering sum rule for neutrino disappearance channels, which shows that by combining data from T2K and NOvA with JUNO after one year of operation, the neutrino mass ordering can be determined at the $3σ$ confidence level. Since JUNO has recently started taking data, it is timely to ask whether this sum rule remains robust in the presence of new physics. We identify the necessary conditions for new physics to affect the sum rule and demonstrate that, in some cases, such effects could lead to an incorrect inference of the mass ordering. As concrete examples, we consider Scalar Non-Standard Interactions (SNSI) and neutrinos coupled to an ultralight scalar field. We find that, for SNSI, current constraints render any modification of the sum rule negligible, whereas in the latter case, the inference of the ordering requires caution. Nevertheless, these effects can be disentangled, illustrating how the sum rule can also be used to search for new physics.

Alves, Gustavo F.S. [Fermilab; Northwestern U.; Sa↗

Second Order Closures for the Radiative Transfer Equation: Some Are Unstable

The largest existing simulations of cosmic reionization model radiative transfer with moment methods that require a closure relation. The two most commonly used closure relations are M1 and OTVET; both close the moment hierarchy at the first moment. We explore the properties of a higher, second-order closure. We show that direct generalizations of M1 and OTVET to one higher order are physically unstable - i.e., the closure equations themselves result in unstable solutions, not just their numerical implementation. In fact, a generalization of OTVET to any order higher than the first one is unstable. We are also able to show that any local (i.e., depending only on the local moments of the radiation field, like M1) second-order closure that depends only on the radiation intensity and radiation flux, but does not explicitly depend on the radiation pressure, is physically unstable. This result restricts the choice of possible second-order closure relations.

Gnedin, Nickolay Y. [Fermilab; Chicago U., Astron.↗

Higher-order space-charge stability in anisotropic beams: Vlasov-Poisson derivation, refined dispersion relations, and stability charts

The Hofmann stability chart is used to screen working points in space-charge-dominated linacs. We identify two errors in its published higher-order dispersion relations: missing $(1\mp2\hatη^2/α)$ factors in the third-order $S^4$ coupling residues, and a sign error in the stated isotropic reduction of the fourth-order relation. Both corrections follow from Hofmann's Vlasov-Poisson equations without fitted parameters. They reproduce coherent tune-shift coefficients in the author's later monograph that the printed forms miss by 24% and 127%. Mode-resolved figures from a published application agree with the corrected relations and reject the printed forms, indicating an inconsistency between the 1998 equations and the calculations underlying those tested figures. We quantify the effect on the non-oscillatory stability chart. Inside the adopted $S^2\le10$ comparison domain, printed and corrected forms disagree on 0.73-2.11% of cells, with no preferred direction. Among excluded cells, disagreement reaches 22%, and the printed relation over-predicts instability at every sampled anisotropy. This concentration may help explain why the errors persisted, although it does not establish their historical cause. For PIP-II, the corrected chart flags four of thirty-two evaluable periods, including one on a third-order odd branch missed by a second-order screen. This count covers non-oscillatory modes only and remains conditional on an unresolved factor-five disagreement between two codes on transverse emittance growth.

Pathak, Abhishek [Fermilab] (ORCID:000000021704208↗

An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends

Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In the present work, an ab initio molecular dynamics (AIMD) study is employed to investigate the characters of the Ba-Bi liquid, in which associates have been assumed in existing thermodynamic modeling. It is found that in the Ba rich melt, the Bi atoms are almost completely surrounded by Ba atoms. The Bi-centered coordination polyhedrons are strongly associated to crystalline structures of Ba 5 Bi 3 and Ba 4 Bi 3 with a longer lifetime than other polyhedrons during the AIMD simulations. In addition, these Bi-centered polyhedrons in Ba rich melt connect with each other through vertex, edge, face, and/or bipyramid sharing to form medium range orders (MRO). In the Bi rich melt, the Ba-centered polyhedrons also form MROs, but they are both structurally and compositionally diverse with a shorter lifetime. These findings from AIMD study provide evidences that there exist a strongly ordering Ba 4 Bi 3 associate and a weakly ordering BaBi 3 associate in the Ba-Bi liquid. Here, the predicted enthalpy of mixing in the liquid agrees well with the results by the CALPHAD modeling in the literature.

36 MATERIALS SCIENCE↗

An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds

The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – with no fitting parameters – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. Further, this activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.

36 MATERIALS SCIENCE↗

Order fractionalization in a Kitaev-Kondo model

We describe a mechanism for order fractionalization in a two-dimensional Kondo lattice model, in which electrons interact with a gapless spin liquid of Majorana fermions described by the Yao-Lee (YL) model. When the Kondo coupling to the conduction electrons exceeds a critical value, the model develops a superconducting instability into a state with a a spinor order parameter with charge 4 and spin ( = 1 2. The broken symmetry state develops a gapless Majorana Dirac cone in the bulk. By including an appropriate gauge string, we can show that the charge 4, spinorial order develops off-diagonal long range order that allows electrons to coherently tunnel arbitrarily long distances through the spin liquid.

36 MATERIALS SCIENCE↗

Estimating Higher-Order Moments Using Symmetric Tensor Decomposition

In this paper, we consider the problem of decomposing higher-order moment tensors, i.e., the sum of symmetric outer products of data vectors. Such a decomposition can be used to estimate the means in a Gaussian mixture model and for other applications in machine learning. The dth-order empirical moment tensor of a set of p observations of n variables is a symmetric d-way tensor. Our goal is to nd a low-rank tensor approximation comprising r $\ll$ p symmetric outer products. The challenge is that forming the empirical moment tensor costs O(pn d ) operations and O(n d ) storage, which may be prohibitively expensive; additionally, the algorithm to compute the low-rank approximation costs O(n d ) per iteration. Our contribution is avoiding formation of the moment tensor, computing the low-rank tensor approximation of the moment tensor implicitly using O(pnr) operations per iteration and no extra memory. This advance opens the door to more applications of higher-order moments since they can now be efficiently computed. We present numerical evidence of the computational savings and show an example of estimating the means for higher-order moments.

97 MATHEMATICS AND COMPUTING↗

High Miscibility Compatible with Ordered Molecular Packing Enables an Excellent Efficiency of 16.2% in All-Small-Molecule Organic Solar Cells

In all-small-molecule organic solar cells (ASM-OSCs), a high short-circuit current (Jsc) usually needs a small phase separation, while a high fill factor (FF) is generally realized in a highly ordered packing system. However, small domain and ordered packing always conflicted each other in ASM-OSCs, leading to a mutually restricted J sc and FF. Here, in this study, alleviation of the previous dilemma by the strategy of obtaining simultaneous good miscibility and ordered packing through modulating homo- and heteromolecular interactions is proposed. By moving the alkyl-thiolation side chains from the para- to the meta-position in the small-molecule donor, the surface tension and molecular planarity are synchronously enhanced, resulting in compatible properties of good miscibility with acceptor BTP-eC9 and strong self-assembly ability. As a result, an optimized morphology with multi-length-scale domains and highly ordered packing is realized. The device exhibits a long carrier lifetime (39.8 μs) and fast charge collection (15.5 ns). A record efficiency of 16.2% with a high FF of 75.6% and a J sc of 25.4 mA cm –2 in the ASM-OSCs is obtained. These results demonstrate that the strategy of simultaneously obtaining good miscibility with high crystallinity could be an efficient photovoltaic material design principle for high-performance ASM-OSCs.

14 SOLAR ENERGY↗

On the Ordering Mechanism of Cu + in 2D van der Waals Multiferroic CuCrP 2 S 6

CuCrP 2 S 6 is a van der Waals multiferroic where the tunable Cu + sublattice underpins its exceptional ferroelectric and electronic switching properties. Yet, the microscopic mechanism governing Cu + ordering has remained elusive. Here, we combine single-crystal X-ray and neutron diffraction with pair distribution function analysis to uncover a temperature-driven evolution of Cu + ordering, giving rise to an incommensurate quasi-antipolar phase between the paraelectric and antiferroelectric states. The modulation originates from correlated Cu + occupancy redistribution coupled to breathing distortion of surrounding S 3 triangles, establishing a symmetry-adapted lattice distortion mode. Diffuse scattering persisting over 35 K above the transition confirms that the structural instability follows an order-disorder mechanism. The spontaneous off-centering of Cu + positions CuCrP 2 S 6 as a model platform for correlated order-disorder phenomena in 2D layered ferroics, and provides design principles for next-generation memory and logic devices.

ferroelectrics↗

Accelerating structural dynamics simulations with localised phenomena through matrix compression and projection‐based model order reduction

In this work, a novel approach is introduced for accelerating the solution of structural dynamics problems in the presence of localised phenomena, such as cracks. For this category of problems, conventional projection-based Model Order Reduction (MOR) methods are either limited with respect to the range of system configurations that can be represented or require frequent solutions of the Full Order Model (FOM) to update the low-dimensional spaces, in which solutions are represented. In the proposed approach, low-dimensional spaces, constructed for the healthy structure, are enriched with appropriately selected columns of the flexibility matrix of the system. It can be shown that these spaces contain the solution to the original problem for the static case, while their dimension is much smaller. In order to allow their online construction for arbitrary localised features, the full flexibility matrix of the system should be available. To this end, a hierarchical representation is used for the matrices involved, allowing to compute the flexibility matrix efficiently and with reduced memory requirements. The resulting method offers significant speedups, without sacrificing the flexibility and accuracy of the full order model. The performance and limitations of the approach are studied through a series of examples in structural dynamics.

fracture mechanics↗