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Formation and Decomposition Process of the Filled Skutterudite Sm{sub y}(Fe{sub x}Ni{sub 1−x}){sub 4}Sb{sub 12} (0.40 ≤ x ≤ 1) as Revealed by Differential Thermal Analysis

Filled skutterudites are among the most promising thermoelectric materials, and the obtainment of monophasic samples is crucial for the study of their transport properties. In this work, a differential thermal analysis study was performed on samples belonging to the Sm{sub y}(Fe{sub x}Ni{sub 1-x}){sub 4}Sb{sub 12} system with the aim to determine the most proper annealing temperature to possibly obtain skutterudite monophasic samples, and to study the effect of Sm addition on the thermodynamics of the Fe-Ni-Sb system. Samples were prepared through the traditional procedure consisting in melting–quenching–annealing the starting elements. DTA analyses were carried out on annealed samples, and results were interpreted using the Fe{sub 25}Sb{sub 75}-Ni{sub 25}Sb{sub 75} pseudobinary phase diagram taken from the literature as a starting point. They reveal that 870 K is the best annealing temperature, being the formation of a liquid phase just above this point; moreover, the Sm introduction results in widening the one-phase skutterudite stability region toward both higher temperatures and higher Fe concentrations compared with the Sm-free system.

36 MATERIALS SCIENCE↗

Asynchronously parallel optimization solver for finding multiple minima

This paper proposes and analyzes an asynchronously parallel optimization algorithm for finding multiple, high-quality minima of nonlinear optimization problems. Our multistart algorithm considers all previously evaluated points when determining where to start or continue a local optimization run. Theoretical results show that, under certain assumptions, the algorithm almost surely starts a finite number of local optimization runs and identifies, or has a single local optimization run converging to, every minimum. The algorithm is applicable to general optimization settings, but our numerical results focus on the case when derivatives are unavailable. In numerical tests, a PYTHON implementation of the algorithm is shown to yield good approximations of many minima (including a global minimum), and this ability scales well with additional resources. Our implementation’s time to solution is shown also to scale well even when the time to evaluate the function evaluation is highly variable.

97 MATHEMATICS AND COMPUTING↗

TOF MS Investigation of Nickel Oxide CVD

NiO layers were deposited by metal-organic chemical vapor deposition using bis-(ethylcyclopentadienyl) nickel (EtCp){sub 2}Ni and oxygen or ozone. As a continuation of kinetic study of NiO MOCVD the gas-phase, transformations of (EtCp){sub 2}Ni were studied in the temperature range of 380–830 K. Time of reactions corresponding to the residence time of the gas stream in hot zone of the reactor was about 0.1 s under conditions studied. The interaction of (EtCp){sub 2}Ni with oxygen started at 450 K and its conversion rate reached the maximum at 700 K. The interaction of (EtCp){sub 2}Ni with ozone started at 400 K and its conversion rate reached the maximum at 600 K. Transformations of the gas phase with the temperature in the reaction zone were studied, the model reaction schemes illustrating (EtCp){sub 2}Ni transformations in the reaction systems containing oxygen and ozone have developed. In the reaction system (EtCp){sub 2}Ni–O{sub 2}–Ar the main gas-phase products at 380–500 K were CO, CO{sub 2}, HCO, C{sub 2}H{sub 5}OH, CpCOOH, and CpO. Formation of the C{sub 2}H{sub 2}O, C{sub 3}H{sub 4}O, and C{sub 5}H{sub 8}O was found at 630–830 K. The same gas-phase species, (C{sub 4}H{sub 3}O){sub 2}Ni and dialdehydes was formed in the reaction system (EtCp){sub 2}Ni–O{sub 3}–O{sub 2}–Ar. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Artificial Intelligence for the Electron Ion Collider (AI4EIC)

The Electron-Ion Collider (EIC), a state-of-the-art facility for studying the strong force, is expected to begin commissioning its first experiments in 2028. This is an opportune time for artificial intelligence (AI) to be included from the start at this facility and in all phases that lead up to the experiments. The second annual workshop organized by the AI4EIC working group, which recently took place, centered on exploring all current and prospective application areas of AI for the EIC. This workshop is not only beneficial for the EIC, but also provides valuable insights for the newly established ePIC collaboration at EIC. This paper summarizes the different activities and R&D projects covered across the sessions of the workshop and provides an overview of the goals, approaches and strategies regarding AI/ML in the EIC community, as well as cutting-edge techniques currently studied in other experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Alpha – omega and omega – alpha phase transformations in zirconium under hydrostatic pressure: A 3D mesoscale study

Here, a three dimensional (3D) elastoplastic phase-field model is developed for modeling the hydrostatic pressure-induced alpha – omega phase transformation and the reverse phase transformation, i.e. omega – alpha, in zirconium (Zr). Plastic deformation and strain hardening of the material are also considered in the model. The microstructure evolution during both phase transformations is studied. The transformation start pressures at different temperatures are predicted and are plotted as a phase diagram. The effect of phase transformations on the mechanical properties of the material is also studied. The input data corresponding to pure Zr are acquired from experimental studies as well as by using the CALPHAD method. Our simulations show that three different omega variants form as laths. On release of pressure, reverse phase transformation initiates at lath boundaries. We observe that both phase transformations are martensitic in nature and also occur at the same pressure, i.e. little hysteresis. The transformation start pressures and the kinetics of the transformation predicted by our model are in good agreement with experimental results.

36 MATERIALS SCIENCE↗

Thermodynamics of radiation induced amorphization and thermal annealing of Dy 2 Sn 2 O 7 pyrochlore

Thermodynamics and annealing behavior of swift heavy ion amorphized Dy 2 Sn 2 O 7 pyrochlore were studied. Its amorphization enthalpy, defined as the total energetic difference between the irradiation amorphized and undamaged Dy 2 Sn 2 O 7 states, was determined to be 283.6 ± 6.5 kJ/mol by high temperature oxide melt drop solution calorimetry. It has been an enigma that stannate and some other pyrochlores do not follow the general r A /r B -radiation resistance relation seen in most pyrochlore systems. In this paper, we use the amorphization enthalpy, which reflects all the complex chemical and structural characteristics, as a more effective parameter to correlate the radiation damage resistance of pyrochlores with their compositions. It successfully explains the superior radiation damage resistance of the stannate pyrochlores compared with titanate pyrochlores. Differential scanning calorimetry (DSC) reveals a strong exothermic event starting at 978 K, which is attributed to long-range recrystallization based on X-ray diffraction (XRD) analysis, similar to the effect previously observed in Dy 2 Ti 2 O 7 . A second pronounced heat event beginning at ~1148 K, which results from local structural rearrangement, is clearly decoupled from the first event for irradiated Dy 2 Sn 2 O 7 . Both the heat releases measured by DSC on heating to 1023 and 1473 K, and the excess enthalpies of the annealed samples indicate that the recovery to the original, ordered state was not fully achieved up to even 1473 K, despite XRD showing the apparent restoration of crystalline pyrochlore structure. The remaining metastability may be attributed to local disorder in the form of weberite-like short-range domains in the recrystallized material. Intriguingly, the second event for different pyrochlores generally starts at similar temperatures while the onset of the long range recrystallization is compositionally dependent. Finally, the amorphization and thermal annealing behavior observed in irradiated Dy 2 Sn 2 O 7 may provide insights into the general mechanisms of radiation damage and recovery of pyrochlores relevant to their nuclear applications.

36 MATERIALS SCIENCE↗

Nuclear properties for astrophysical and radioactive-ion-beam applications (II)

We tabulate the ground-state odd-proton and odd-neutron spins and parities, proton and neutron pairing gaps, one- and two-neutron separation energies, quantities related to β-delayed one- and two-neutron emission probabilities, average energy and average number of emitted neutrons, β-decay energy release and half-life with respect to Gamow–Teller decay with a phenomenological treatment of first-forbidden decays, one- and two-proton separation energies, and α-decay energy release and half-life for 9318 nuclei ranging from {sup 16}O to {sup 339}136 and extending from the proton drip line to the neutron drip line. This paper is a new and improved version of Atomic Data And Nuclear Data Tables [66 131 (1997)]. The starting point of our present work is the new study (FRDM(2012)) of nuclear ground-state masses and deformations based on the finite-range droplet model and folded-Yukawa single-particle potential published in a previous issue of Atomic Data And Nuclear Data Tables [109–110, 1 (2016)]. The β-delayed neutron-emission probabilities and Gamow–Teller β-decay rates are obtained from a quasi-particle random-phase approximation with single-particle levels and wave functions at the calculated nuclear ground-state shapes as input quantities. A development since 1997 is we now use a Hauser–Feshbach approach to account for (n, γ) competition and treat first-forbidden decay in a phenomenological approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Divergent responses of spring phenology to daytime and nighttime warming

Spring phenology (i.e., start of season, SOS) has shifted earlier in response to warmer temperatures. However, the respective influences of daytime and nighttime temperatures on SOS changes remain poorly understood. Here we characterized the responses of satellite-derived SOS to minimum temperature (Tmin) and maximum temperature (Tmax) across Appalachian Trail regions in the Eastern United States during 2000-2013. We found SOS responded differently to Tmin and Tmax at 81.5% of the study area. Furthermore, the SOS responses to Tmin and Tmax both changed across space, and specifically, these two responses showed significant divergent trends from cold to warm regions (P<0.001). We propose a new framework utilizing both Tmin and Tmax, instead of daily average temperature, in modeling phenology. This study, for the first time, disentangled phenological responses to daytime temperature from nighttime temperature across a wide range of temperatures. The findings suggest that model projections of future phenological changes should incorporate the divergent phenology responses to daytime and nighttime temperatures, in order to improve the representation of land-atmosphere interactions in Earth system models in light of asymmetric diurnal warming.

asymmetric warming, temperature sensitivity, Appal↗

What explains the year-to-year variation in growing season timing of boreal black spruce forests?

Amplified climate warming in high latitudes is expected to affect growing season timing of the vast boreal biome. It is unclear whether the presence of permafrost (perennially frozen ground) might have an influence on changes in growing season timing. Here, this study examined how different environmental variables explained, either directly or indirectly, the variation in growing season timing of boreal forest stands with and without permafrost. We expected that environmental variables explaining the variation in growing season timing differed or had different explanatory power depending on permafrost presence or absence. The growing season was delineated from daily gross primary productivity (GPP) time series derived from 40 site-year data of net ecosystem carbon dioxide exchange measured with eddy covariance techniques over five black spruce (Picea mariana [Mill.])-dominated boreal forest stands in North America. In permafrost-free forest stands, a combination of start in canopy ‘green-up’ in spring and the timing of air and soil temperature increasing above freezing explained the start-of-season (SOS GPP ). Results from commonality analysis and structural equation modeling suggest that canopy ‘green-up’ and air temperature directly affected SOS GPP in permafrost-free forest stands. In addition, soil temperature acted as mediator for an indirect effect of air temperature on SOS GPP . In contrast, none of the environmental variables, or their combination, explained the variation in SOS GPP in forest stands with permafrost. The explanatory power of environmental variables was more consistent regarding the end-of-season (EOS GPP ). In both, forest stands with and without permafrost, EOS GPP was directly explained by mean soil water content in the fall and the first day of continuous snowpack formation. A better understanding how environmental variables control SOS GPP and EOS GPP in forest stands with and without permafrost will help to refine parameterizations of the boreal biome in Earth system models.

54 ENVIRONMENTAL SCIENCES↗

Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE

Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Some capabilities in ChemTriton that have improved, include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date are illustrated in this paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available 233U); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed-oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. Moreover, the third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. During the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Resolved resonance region evaluations of n+ 206,207,208 Pb for fast spectrum applications

Resolved resonance region evaluations of the major isotopes of natural lead, 206 Pb, 207 Pb, 208 Pb, have been per formed to support the development of Generation IV reactors. In this study, validation of nuclear data for lead fast reactors was performed with simulations of shielding benchmarks, integral critical benchmarks, and quasi-differential scattering measurements. Sensitivity analyses of these systems showed that elastic scattering reactions above 100 keV were the dominant reactions driving system performance. The resolved resonance regions (RRRs) of the lead isotopes extend past 100 keV, making the RRR an ideal starting point to evaluate lead cross sections. Since the R-matrix requires knowledge of bound, distant, and observed resonances, it was necessary to evaluate from 10 -5 eV up to the respective limit of the RRR. The 208 Pb RRR evaluation was extended to 1.5 MeV in order to obtain resonance parameters used to calculate new elastic scattering angular distributions up to 1.5 MeV. Resonance parameter uncertainties and covariance were generated using the R-matrix code SAMMY. The new RRR parameters show a direct improvement to the scattering kernel below 1.5 MeV which in turn greatly improves fast critical experiments over ENDF/B-VIII.0.

206Pb↗

Coherent orthogonal polynomials

We discuss a fundamental characteristic of orthogonal polynomials, like the existence of a Lie algebra behind them, which can be added to their other relevant aspects. At the basis of the complete framework for orthogonal polynomials we include thus–in addition to differential equations, recurrence relations, Hilbert spaces and square integrable functions–Lie algebra theory. We start here from the square integrable functions on the open connected subset of the real line whose bases are related to orthogonal polynomials. All these one-dimensional continuous spaces allow, besides the standard uncountable basis (|x〉), for an alternative countable basis (|n〉). The matrix elements that relate these two bases are essentially the orthogonal polynomials: Hermite polynomials for the line and Laguerre and Legendre polynomials for the half-line and the line interval, respectively. Differential recurrence relations of orthogonal polynomials allow us to realize that they determine an infinite-dimensional irreducible representation of a non-compact Lie algebra, whose second order Casimir C gives rise to the second order differential equation that defines the corresponding family of orthogonal polynomials. Thus, the Weyl–Heisenberg algebra h(1) with C=0 for Hermite polynomials and su(1,1) with C=−1/4 for Laguerre and Legendre polynomials are obtained. Starting from the orthogonal polynomials the Lie algebra is extended both to the whole space of the L{sup 2} functions and to the corresponding Universal Enveloping Algebra and transformation group. Generalized coherent states from each vector in the space L{sup 2} and, in particular, generalized coherent polynomials are thus obtained. -- Highlights: •Fundamental characteristic of orthogonal polynomials (OP): existence of a Lie algebra. •Differential recurrence relations of OP determine a unitary representation of a non-compact Lie group. •2nd order Casimir originates a 2nd order differential equation that defines the corresponding OP family. •Generalized coherent polynomials are obtained from OP.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The abelian confinement mechanism revisited: New aspects of the Georgi–Glashow model

The confinement problem remains one of the most difficult problems in theoretical physics. An important step toward the solution of this problem is Polyakov’s work on abelian confinement. The Georgi–Glashow model is a natural testing ground for this mechanism which has been surprising us by its richness and wide applicability. In this work, we shed light on two new aspects of this model in 2+1 D. First, we develop a many-body description of the effective degrees of freedom. Namely, we consider a non-relativistic gas of W-bosons in the background of monopole–instanton plasma. Many-body treatment is a standard toolkit in condensed matter physics. However, we add a new twist by supplying the monopole–instantons as external background field. Using this construction along with a mean-field approximation, we calculate the form of the potential between two electric probes as a function of their separation. This potential is expressed in terms of the Meijer-G function which interpolates between logarithmic and linear behavior at small and large distances, respectively. Second, we develop a systematic approach to integrate out the effect of the W-bosons at finite temperature in the range 0≤T<M{sub W}, where M{sub W} is the W-boson mass, starting from the full relativistic partition function of the Georgi–Glashow model. Using a heat kernel expansion that takes into account the non-trivial thermal holonomy, we show that the partition function describes a three-dimensional two-component Coulomb gas. We repeat our analysis using the many-body description which yields the same result and provides a check on our formalism. At temperatures close to the deconfinement temperature, the gas becomes essentially two-dimensional recovering the partition function of the dual sine-Gordon model that was considered in a previous work. -- Highlights: • We consider the problem of abelian confinement in the Georgi–Glashow model from a new perspective. • We develop a many-body description of the degrees of freedom of this model in the background of monopole–instanton plasma. • We use the many-body formalism to find an analytic expression of the potential between two probes at zero temperature. • We also use a systematic approach to integrate out the W-bosons starting from the full relativistic partition function. • This results in a three-dimensional two-component Coulomb gas with long range and Aharonov–Bohm phase interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Maxwell–Dirac stress–energy tensor in terms of Fierz bilinear currents

We analyse the stress–energy tensor for the self-coupled Maxwell–Dirac system in the bilinear current formalism, using two independent approaches. The first method used is that attributed to Belinfante: starting from the spinor form of the action, the well-known canonical stress–energy tensor is augmented, by extending the Noether symmetry current to include contributions from the Lorentz group, to a manifestly symmetric form. This form admits a transcription to bilinear current form. The second method used is the variational derivation based on the covariant coupling to general relativity. The starting point here at the outset is the transcription of the action using, as independent field variables, both the bilinear currents, together with a gauge invariant vector field (a proxy for the electromagnetic vector potential). A central feature of the two constructions is that they both involve the mapping of the Dirac contribution to the stress–energy from the spinor fields to the equivalent set of bilinear tensor currents, through the use of appropriate Fierz identities. Although this mapping is done at quite different stages, nonetheless we find that the two forms of the bilinear stress–energy tensor agree. Finally, as an application, we consider the reduction of the obtained stress–energy tensor in bilinear form, under the assumption of spherical symmetry. -- Highlights: •Maxwell–Dirac stress–energy tensor derived in manifestly gauge invariant bilinear form. •Dirac spinor Belinfante tensor transcribed to bilinear fields via Fierz mapping. •Variational stress–energy obtained via bilinearized action, in contrast to Belinfante case. •Independent derivations via the Belinfante and variational methods agree, as required. •Spherical symmetry reduction given as a working example for wider applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Coordinate velocity and desynchronization of clocks

In this letter, starting from recent experiments about the circular motion of a rotor with an absorber of photons emitted by a Mössbauer source, we want to underline some mathematical aspects in General Relativity framework. We do not want to discuss in detail the different physical interpretations of the experimental results proposed during the recent years and we do not want to propose a new one. Indeed, starting from a paper awarded to Gravity Research Competition 2018, the aim of our work is to analyze three different types of time involved in this experiment linking a term introduced in the above mentioned paper, to the difference between coordinate and physical velocity of light.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Topology and many-body localization

We discuss the problem of localization in two dimensional electron systems in the quantum Hall (single Landau level) regime. After briefly summarizing the well-studied problem of Anderson localization in the non-interacting case, we concentrate on the problem of disorder induced many-body localization (MBL) in the presence of electron–electron interactions using numerical exact diagonalization and eigenvalue spacing statistics as a function of system size. We provide evidence showing that MBL is not attainable in a single Landau level with short range (white noise) disorder in the thermodynamic limit. We then study the interplay of topology and localization, by contrasting the behavior of topological and nontopological subbands arising from a single Landau level in two models — (i) a pair of extremely flat Hofstadter bands with an optimally chosen periodic potential, and (ii) a Landau level with a split-off nontopological impurity band. Both models provide convincing evidence for the strong effect of topology on the feasibility of many-body localization as well as slow dynamics starting from a nonequilibrium state with charge imbalance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Highly efficient Cu-decorated iron oxide nanocatalyst for low pressure CO2 conversion

We report a nanoparticulate iron oxide based catalyst for CO2 conversion with high efficiency at low pressures and on the effect of the presence of copper on the catalyst’s restructuring and its catalytic performance. In situ X-ray scattering reveals the restructuring of the catalyst at the nanometer scale. In situ X-ray absorption near edge structure (XANES) shows the evolution of the composition and oxidation state of the iron and copper components under reaction conditions along with the promotional effect of copper on the chemical transformation of the iron component. X-ray diffraction (XRD), XANES and Raman spectroscopy proved that the starting nanocatalyst is composed of iron oxides differing in chemical nature (α-Fe2O3, Fe3O4, FeO(OH)) and dimensionality, while the catalyst after CO2 conversion was identified as a mixture of α-Fe, Fe3C, and traces of Fe5C2. The significant increase of the rate CO2 is turned over in the presence of copper nanoparticles indicates that Cu nanoparticles activate hydrogen, which after spilling over to the neighbouring iron sites, facilitate a more efficient conversion of carbon dioxide.

Benzene↗

Reliability of emergency and standby diesel generators: Impact on energy resiliency solutions

Emergency diesel generators are the most common form of backup power for critical loads when the grid fails and are most often deployed as stand-alone generators (<2000 kW) tied to individual buildings for hospitals, emergency services, military bases, ports, airports, industries, and commercial facilities. Understanding the finite reliability of emergency diesel generators during continuous operation is critical for energy planners, managers, and end-users. A new analysis of two large non-public emergency diesel generator operational data sets shows that commonly used reliability metrics are inadequate to predict the performance during a grid outage. Additional metrics addressing the likelihood of an emergency diesel generator to be available at the time an outage starts, successfully start and carry load, and constantly run for the duration of the outage are needed to predict the continuous run-time reliability of emergency diesel generators during a grid outage. This is the first analysis of the reliability of modern generators that follow standard maintenance protocols commonly used for backup power and these new metrics are shown to be dependent on the level of emergency diesel generator maintenance with values that can vary by more than an order of magnitude. Even using the new metrics for well-maintained emergency diesel generators, the analysis shows that the single emergency diesel generators configurations are only 80% likely to provide power for the duration of a two-week grid outage.

ENERGY PLANNING, POLICY, AND ECONOMY,POWER TRANSMI↗