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At least 37 records · Page 2

DeepThermo: Deep Learning Accelerated Parallel Monte Carlo Sampling for Thermodynamics Evaluation of High Entropy Alloys

Since the introduction of Metropolis Monte Carlo (MC) sampling, it and its variants have become standard tools used for thermodynamics evaluations of physical systems. However, a long-standing problem that hinders the effectiveness and efficiency of MC sampling is the lack of a generic method (a.k.a. MC proposal) to update the system configurations. Consequently, current practices are not scalable. Here we propose a parallel MC sampling framework for thermodynamics evaluation—DeepThermo. By using deep learning–based MC proposals that can globally update the system configurations, we show that DeepThermo can effectively evaluate the phase transition behaviors of high entropy alloys, which have an astronomical configuration space. For the first time, we directly evaluate a density of states expanding over a range of ~e 10,000 for a real material. We also demonstrate DeepThermo’s performance and scalability up to 3,000 GPUs on both NVIDIA V100 and AMD MI250X-based supercomputers.

Yin, Junqi↗

Intelligent Sampling of Extreme-Scale Turbulence Datasets for Accurate and Efficient Spatiotemporal Model Training

With the end of Moore’s law and Dennard scaling, efficient training increasingly requires rethinking data volume. Can we train better models with significantly less data via intelligent subsampling? To explore this, we develop SICKLE, a sparse intelligent curation framework for efficient learning, featuring a novel maximum entropy (MaxEnt) sampling approach, scalable training, and energy benchmarking. We compare MaxEnt with random and phase-space sampling on large direct numerical simulation (DNS) datasets of turbulence. Evaluating SICKLE at scale on Frontier, we show that subsampling as a preprocessing step can, in many cases, improve model accuracy and substantially lower energy consumption, with observed reductions of up to 38×.

Brewer, Wes [ORNL] (ORCID:0000000236393956)↗

Martensitic Transformation in Fe x Mn 80-x Co 10 Cr 10 High-Entropy Alloy

High-entropy alloys and even medium-entropy alloys are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space. Employing density-functional theory combined with the coherent-potential approximation to average over all chemical configurations, we tune free energies between face-centered-cubic and hexagonal-close-packed phases in Fe x Mn 80 - x Co 10 Cr 10 systems. Within Fe-Mn-based alloys, we show that the martensitic transformation and chemical short-range order directly correlate with the face-centered-cubic and hexagonal-close-packed energy difference and stacking-fault energies, which are in quantitative agreement with recent observation of two phase region (face-centered cubic and hexagonal closed pack) in a polycrystalline high-entropy alloy sample at x = 40 at.%. Our predictions are further confirmed by single-crystal measurements on a x = 40 at.% using transmission-electron microscopy, selective-area diffraction, and electron-backscattered-diffraction mapping. The results herein offer an understanding of transformation-induced or twinning-induced plasticity in this class of high-entropy alloys and a design guide for controlling the physics at the electronic level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

Methane activation on stepped Ni(511) surfaces involves the rearrangement of surface atoms as the chemical reaction proceeds. This process is particularly sensitive to temperature. Using machine-learned interatomic potentials (MLIPs) coupled with enhanced sampling techniques, we investigate the activation of methane under realistic operando conditions. Our analysis reveals that methane dissociation occurs predominantly at step-edge nickel atoms. As CH x (where x = 3 or 4) species bind to additional surface nickel atoms, their reduced mobility leads to entropic penalties that suppress certain configurations and transition states. This is reflected in the underlying free energy surfaces, where configurations such as methyl binding to hollow sites and activation routes involving two nickel atoms become unfavorable as temperature increases. At elevated temperatures, methane activation extends from step-edge sites to terrace regions because of reduced free-energy barriers and enhanced surface dynamics. By decomposing the free-energy into enthalpic and entropic contributions, we uncover temperature-dependent shifts in the preferences of methane for the relevant active sites and arrive at a detailed molecular picture of methane activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Entropy modeling on serrated flows in carburized steels

Samples comprised of carburized steel alloys, 4615, 4720, and 10B22, were tension tested at room temperature and at a strain rate of 2 × 10 -4 s -1 . The serrated-flow behavior was modeled and analyzed, using the refined composite multiscale entropy (RCMSE) method. High energy X-ray diffraction revealed the body-centered-cubic (BCC) structure of the three alloys in the as-received condition. Moreover, Vickers-hardness experiments were performed, which showed an increase in the hardness of the alloy that corresponded to increasing impurity concentrations. Here the diffusion coefficient of carbon in the three alloys were estimated, respectively, to be 2.5 × 10 -11 m 2 /s, 5.1 × 10 -11 m 2 /s, and 2.8 × 10 -11 m 2 /s for alloys, 10B22, 4615, and 4720, respectively, which agree with the values found in the literature for α-iron. Moreover, the sample entropy, on average, increased with respect to the heating time, and, consequently, the amount of carbon that had diffused into the alloy. Finally, the above results show that the complexity of the serration behavior in the alloys studied increases with respect to the amount of carbon that has diffused into the material.

36 MATERIALS SCIENCE↗

A platform for planar dynamic compression of crystalline hydrogen toward the terapascal regime

Here we describe a method for laser-driven planar compression of crystalline hydrogen that starts with a sample of solid para-hydrogen (even-valued rotational quantum number j) having an entropy of 0.06 k B /molecule at 10 K and 2 atm, with Boltzmann constant k B . Starting with this low-entropy state, the sample is compressed using a small initial shock (<0.2 GPa), followed by a pressure ramp that approaches isentropic loading as the sample is taken to hundreds of GPa. Planar loading allows for quantitative compression measurements; the objective of our low-entropy compression is to keep the sample cold enough to characterize crystalline hydrogen toward the terapascal range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Efficiency of a model human image code

Hypothetical schemes for neural representation of visual information can be expressed as explicit image codes. Here, a code modeled on the simple cells of the primate striate cortex is explored. The Cortex transform maps a digital image into a set of subimages (layers) that are bandpass in spatial frequency and orientation. The layers are sampled so as to minimize the number of samples and still avoid aliasing. Samples are quantized in a manner that exploits the bandpass contrast-masking properties of human vision. The entropy of the samples is computed to provide a lower bound on the code size. Finally, the image is reconstructed from the code. Psychophysical methods are derived for comparing the original and reconstructed images to evaluate the sufficiency of the code. When each resolution is coded at the threshold for detection artifacts, the image-code size is about 1 bit/pixel.

Watson, Andrew B.↗

Magnetic properties of Dy2Ti2O7

Measurements were made of the magnetization, differential magnetic susceptibility, and magnetic entropy of powered samples of Dy2Ti2O7. The saturation magnetic moment is 4.7 + or - 0.2 Bohr magnetons per Dy ion, instead of 10 as predicted by Hund's rules. A temperature-independent magnetization is observed in the saturation region. Absolute values of magnetic entropy have been obtained for temperatures from 1.25 to 20 K, in applied fields up to 10.4 tesla. The magnetic entropy approaches a maximum value consistent with a ground-state multiplicity of 2. Low field magnetization and differential susceptibility data show a transition to antiferromagnetism near 1.35 K. A construction of the magnetic specific heat from the zero field entropy shows an anomaly near the same temperature.

Flood, D. J.↗

Critical Behavior and Size Dependence of Magnetic Entropy Changes on La{sub 0.6}Sr{sub 0.4}MnO{sub 3} Manganite

In this work, nano and micro scales of La{sub 0.6}Sr{sub 0.4}MnO{sub 3} ceramics are prepared by sol-gel and solid-state reaction methods. In order to investigate the dependency of the magnetic properties on the size variation of as-prepared samples, their magnetic entropy change (ΔS{sub M}) at different magnetic fields and temperatures are fitted by Lorentz universal function. The obtained results confirmed the size impression on magneto-caloric properties, in spite of proving significant influence on some parameters related to the refrigeration system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SIMPLIFIED PREDICTIVE MODELS FOR CO₂ SEQUESTRATION PERFORMANCE ASSESSMENT RESEARCH TOPICAL REPORT ON TASK #3 STATISTICAL LEARNING BASED MODELS

We compare two approaches for building a statistical proxy model (metamodel) for CO₂ geologic sequestration from the results of full-physics compositional simulations. The first approach involves a classical Box-Behnken or Augmented Pairs experimental design with a quadratic polynomial response surface. The second approach used a space-filling maxmin Latin Hypercube sampling or maximum entropy design with the choice of five different meta-modeling techniques: quadratic polynomial, kriging with constant and quadratic trend terms, multivariate adaptive regression spline (MARS) and additivity and variance stabilization (AVAS). Simulations results for CO₂ injection into a reservoir-caprock system with 9 design variables (and 97 samples) were used to generate the data for developing the proxy models. The fitted models were validated with using an independent data set and a cross-validation approach for three different performance metrics: total storage efficiency, CO₂ plume radius and average reservoir pressure. The Box-Behnken–quadratic polynomial metamodel performed the best, followed closely by the maximin LHS–kriging metamodel.

Mishra, Srikanta↗

Tunable magnetic ordering through cation selection in entropic spinel oxides

Twelve multicomponent spinels, comprised of (Mg, Cr, Mn, Co, Fe, Ni, Cu, and/or Zn)(Cr,Fe,orAl) 2 O 4 , were prepared using solid state synthesis methods, resulting in nine homogenous, single phase samples with a Fm-3m structure, and three samples with multiple phases. Using dc magnetometry in conjunction with x-ray diffraction, scanning electron microscopy with energy dispersive x-ray spectroscopy, and x-ray absorption spectroscopy, the effects of multicomponent material design on the structural, magnetic, and chemical properties are explored. The ferritic spinel high-entropy oxide (HEO) samples show high-temperature ferrimagnetic transitions and both ferritic and chromium-based HEO spinel samples show evidence of low-temperature antiferromagnetic ordering. Blocking temperatures are evident in some samples and magnetic transition temperatures are reported. Constituent valence states and temperature dependent valence is described for the example case of (Mg 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Cr 2 O 4 , including the unexpected presence of Cr 4+ , indicating a 2–4 type spinel configuration. Valence trends for two ferritic HEO spinels are also discussed. Some of these compositions are synthesized for the first time and this work provides an investigation into the magnetic properties of the novel class of cubic spinel multicomponent oxides showing interesting behavior that warrants further investigation.

36 MATERIALS SCIENCE↗

Acquisition of STEM Images by Adaptive Compressive Sensing

Compressive Sensing (CS) allows a signal to be sparsely measured first and accurately recovered later in software [1]. In scanning transmission electron microscopy (STEM), it is possible to compress an image spatially by reducing the number of measured pixels, which decreases electron dose and increases sensing speed [2,3,4]. The two requirements for CS to work are: (1) sparsity of basis coefficients and (2) incoherence of the sensing system and the representation system. However, when pixels are missing from the image, it is difficult to have an incoherent sensing matrix. Nevertheless, dictionary learning techniques such as Beta-Process Factor Analysis (BPFA) [5] are able to simultaneously discover a basis and the sparse coefficients in the case of missing pixels. On top of CS, we would like to apply active learning [6,7] to further reduce the proportion of pixels being measured, while maintaining image reconstruction quality. Suppose we initially sample 10% of random pixels. We wish to select the next 1% of pixels that are most useful in recovering the image. Now, we have 11% of pixels, and we want to decide the next 1% of “most informative” pixels. Active learning methods are online and sequential in nature. Our goal is to adaptively discover the best sensing mask during acquisition using feedback about the structures in the image. In the end, we hope to recover a high quality reconstruction with a dose reduction relative to the non-adaptive (random) sensing scheme. In doing this, we try three metrics applied to the partial reconstructions for selecting the new set of pixels: (1) variance, (2) Kullback-Leibler (KL) divergence using a Radial Basis Function (RBF) kernel, and (3) entropy. Figs. 1 and 2 display the comparison of Peak Signal-to-Noise (PSNR) using these three different active learning methods at different percentages of sampled pixels. At 20% level, all the three active learning methods underperform the original CS without active learning. However, they all beat the original CS as more of the “most informative” pixels are sampled. One can also argue that CS equipped with active learning requires less sampled pixels to achieve the same value of PSNR than CS with pixels randomly sampled, since all the three PSNR curves with active learning grow at a faster pace than that without active learning. For this particular STEM image, by observing the reconstructed images and the sensing masks, we find that while the method based on RBF kernel acquires samples more uniformly, the one on entropy samples more areas of significant change, thus less uniformly. The KL-divergence method performs the best in terms of reconstruction error (PSNR) for this example [8].

Xie, Weiyi↗

Structural, magnetic and magnetocaloric properties of La{sub 0.8}Ca{sub 0.2−x}Na{sub x}MnO{sub 3} manganites (0≤x≤0.2)

In this work, we report the effect of Na doping on the structural, magnetic and magnetocaloric properties in La{sub 0.8}Ca{sub 0.2−x}Na{sub x}MnO{sub 3} powder samples. Our polycristalline samples have been synthesized using the solid-state reaction method at high temperatures. The parent compound La{sub 0.8}Ca{sub 0.2}MnO{sub 3} crystallizes in the orthorhombic system with Pbnm space group. Na doping induces a structural transition from orthorhombic (Pbnm space group) to rhombohedral (R-3C space group) symmetry. Magnetization measurements versus temperature in a magnetic applied field of 50 mT showed that all our investigated samples display a paramagnetic-ferromagnetic transition with decreasing temperature. The Curie temperature T{sub C} increases with Na content from 240 K for x=0 to 330 K for x=0.2. A large magnetocaloric effect has been observed in all samples, the maximum entropy change, |∆S{sub M}|{sub max}, shifts to smaller values with increasing Na content, from4.56 J/kg K (x=0.05) to 2.3 J/kg K (x=0.2) under a magnetic field change ∆µ{sub 0}H of 2 T. For the same applied magnetic field of 2 T, the Relative Cooling Power (RCP) values are found to be constant around 91 J/kg. - Graphical abstract: Sodium doping induces an increase of T{sub C} from 240 K for x=0 to 330 K for x=0.2. - Highlights: • La{sub 0.8}Ca{sub 0.2−x}Na{sub x}MnO{sub 3} are synthesized using the ceramic method at high temperatures. • Na doping induces a structural transition from Pbnm to R-3C space group. • T{sub C} increases with Na content from 240 K for x=0 to 330 K for x=0.2. • RCP is constant around 91 J/kg for all compounds under 2 T.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High velocity impact of an Fe/Cr/Mn/Ni high entropy alloy

A series of shock loading experiments were conducted on High Entropy Alloy (HEA) samples consisting of Fe/Cr/Mn/Ni in weight percentages of 25.2/23.5/24.8/26.5. Characterizing this transition metal alloy is a first step in understanding the shock compression response of this relatively new class of alloy. A single stage light gas gun was used to conduct a series of flyer plate symmetric impact experiments to obtain fundamental dynamic properties. Photonic Doppler Velocimetry (PDV) diagnostics were employed to measure the free surface velocity on the back of each target during dynamic compression. These experiments yielded four data points that are in reasonable agreement with an estimated Hugoniot for the material.

36 MATERIALS SCIENCE↗

Theory and implementation of a very high throughput true random number generator in field programmable gate array

The contribution of this paper is proposing a new entropy extraction mechanism based on sampling phase jitter in ring oscillators to make a high throughput true random number generator in a field programmable gate array (FPGA) practical. Starting from experimental observation and analysis of the entropy source in FPGA, a multi-phase sampling method is exploited to harvest the clock jitter with a maximum entropy and fast sampling speed. This parametrized design is implemented in a Xilinx Artix-7 FPGA, where the carry chains in the FPGA are explored to realize the precise phase shifting. The generator circuit is simple and resource-saving, so that multiple generation channels can run in parallel to scale the output throughput for specific applications. The prototype integrates 64 circuit units in the FPGA to provide a total output throughput of 7.68 Gbps, which meets the requirement of current high-speed quantum key distribution systems. The randomness evaluation, as well as its robustness to ambient temperature, confirms that the new method in a purely digital fashion can provide high-speed high-quality random bit sequences for a variety of embedded applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Investigation of the Structural, Magnetic, Magnetocaloric, Electrical Properties, and Spin-Polarized Tunneling Effect of the La{sub 0.5}Ca{sub 0.3}Te{sub 0.2}MnO{sub 3} System

Structural, magnetic, magnetocaloric, electrical properties, and spin-polarized tunneling effect in La{sub 0.5}Ca{sub 0.3}Te{sub 0.2}MnO{sub 3} polycrystalline were studied in details. The temperature dependence of the inverse of the magnetic susceptibility indicates the presence of ferromagnetic exchange interaction between the nearest neighbors at the Weiss temperature θp = 265.32 ± 0.109. Based on the magnetic field dependence of magnetization, M(H), and employing the thermodynamic Maxwell equation, the magnetic entropy change |ΔS{sub M}| of the studied sample was determined. The maximum entropy change value of the system was around 4.99 J kg{sup −1} K{sup −1} under a magnetic field of 5 T. Electrically, the upturned region of resistivity was observed at low temperature. The recovery of the resistivity was found to be strongly affected by the external magnetic field. The electrical data were analyzed considering various models. Interestingly, the exception of the spin-polarized tunneling (SPT) model is in good agreement with the experimental data among other models. In the current work, the SPT is the dominant mechanism leading to the rise of resistivity, while decreasing the temperature values. Magnetotransport analysis was successfully carried out using percolation model in the temperature range between around 50 K to nearly 300 K under different magnetic fields up to 8 T. The isothermal field dependence of magnetoresistance was recorded fairly well via a phenomenological model based on the spin-polarized tunneling model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetocaloric effect in amorphous and partially crystallized Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18} alloys

A study of magnetocaloric effect in amorphous and partially crystallized Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18} alloys is reported. Amorphous Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18}, near its magnetic ordering temperature (600 K) showed a magnetic entropy change ΔS{sub M} of 1.1 J/KgK and a relative cooling power of 36 J/Kg in a field change of 10 kOe. Amorphous samples were partially crystallized by annealing at 700 K at different time intervals. Partially crystallized samples showed two distinct magnetic ordering temperature, one corresponding to the precipitated FeNi nanocrystals and the other one corresponding to the boron rich amorphous matrix. Magnetic ordering temperature of the residual amorphous matrix got shifted to the lower temperatures on increasing the annealing duration. Partially crystallised samples showed a magnetic entropy change of about 0.27 J/kgK near the magnetic ordering temperature of the amorphous matrix (540 K) in a field change of 10 kOe. The decrease in ΔS{sub M} on partial crystallisation is attributed to the biphasic magnetic nature of the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Investigation of Magnetic, Magnetocaloric, and Critical Properties of La{sub 0.5}Ba{sub 0.5}MnO{sub 3} Manganite

We present an extensive study of the magnetic properties of a novel La{sub 0.5}Ba{sub 0.5}MnO{sub 3} perovskite material prepared by the hydrothermal method. The explored sample was structurally studied by the x-ray diffraction (XRD) method which confirms the formation of a pure cubic phase of a perovskite structure with Pm3m space group. The magnetic properties were probed by employing temperature M (T) and external magnetic field M (μ{sub o}H) dependence of magnetization measurements. A magnetic phase transition from ferromagnetic to paramagnetic phase occurs at 339 K in this sample. The maximum magnetic entropy change (|ΔS{sub M}{sup max}|) took a value of 1.4 J kg{sup − 1} K{sup − 1} at the applied magnetic field of 4.0 T for the explored sample and has also been found to occur at Curie temperature (T{sub C}). This large entropy change might be instigated from the abrupt reduction of magnetization at T{sub C}. The magnetocaloric effect (MCE) is maximum at T{sub C} as represented by M (μ{sub o}H) isotherms. The relative cooling power (RCP) is 243.2 J kg{sup − 1} at μ{sub o}H = 4.0 T. Moreover, the critical properties near T{sub C} have been probed from magnetic data. The critical exponents δ, β, and γ with values 3.82, 0.42, and 1.2 are close to the values predicted by the 3D Ising model. Additionally, the authenticity of the critical exponents has been confirmed by the scaling equation of state and all data fall on two separate branches, one for T < T{sub C} and the other for T > T{sub C}, signifying that the critical exponents obtained in this work are accurate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗