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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Facile One-Pot Block Copolymer-Mediated Solvothermal Approach for Synthesis of High-Entropy Alloy with Enhanced OER Activity

Herein, we introduce a straightforward synthesis approach for highly active dendritic multimetallic high-entropy alloy (DMHEA@PtIrPdAgRu) nanoparticles with sufficient entropic mixing, featuring uniform distribution of five noble group metals (Pt, Ir, Pd, Ag, and Ru) via a block copolymer-mediated one-pot solvothermal reduction method for oxygen evolution reaction (OER). In this synthesis, N,N -dimethylformamide (DMF) is used as a reductant as well as solvent and core–shell-corona-type (poly(styrene)- block -poly(vinylpyridine)- block -poly(ethylene oxide)) (PS-PVP-PEO) block copolymer as a structure directing agent. The cooperative effect between the copolymer architecture and the reducing environment of DMF promoted a confined nucleation mechanism for forming a single-phase dendritic structure HEA with high compositional uniformity, thereby mitigating phase segregation, a common challenge in the synthesis of multimetallic nanoparticles. This prepared DMHEA@PtIrPdAgRu catalyst exhibits a low overpotential of 490 mV to attain a high current density of 100 mA cm –2 with a Tafel slope of 442 mV dec –1 for oxygen evolution. The superior OER performance is attributed to the synergistic cooperation among its active and coordinated metal centers as well as the incorporation of corrosion-resistant metal like platinum.

block copolymer↗
DOE OSTI2026

Integrating Maximum Entropy Production Theory and Machine Learning to Improve Global Evapotranspiration Modeling

Accurate estimation of terrestrial evapotranspiration (ET) is vital for understanding global water and energy cycles. However, current global ET estimations are not well constrained. This study introduces an integrated framework combining the Maximum Entropy Production (MEP) theory with Random Forest (RF) model to improve global ET estimation. Specifically, in contrast to direct ET estimation by the RF model, the integrated framework (MEP‐RF) trains to predict error of MEP‐simulated ET. MEP‐RF outperforms RF in spatiotemporal extrapolation. Attribution analysis with in situ observations reveals that the inputs of MEP are the most critical variables for the ET process, including net radiation, vegetated area, soil moisture, and surface temperature. We further drive MEP‐RF with global reanalysis and satellite data sets of these four inputs, yielding a global mean terrestrial ET of 548 mm/year, with 77% attributed to transpiration. The global ET increased at a rate of 0.85 mm/year per year during 2003–2021, primarily due to vegetation greening rather than rising temperature, while decreasing soil moisture led to decreasing regional ET. The integrated framework provides a novel approach for the estimation of global ET without the need for hard‐to‐obtain and thus uncertain inputs, such as wind speed, surface roughness, aerodynamic and canopy stomatal resistance. Therefore, MEP‐RF offers an independent method on existing global ET products. It represents a promising physically based approach that can be incorporated into Earth System Models to enhance water and energy cycle simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High-pressure phase transition in 3-D printed nanolamellar high-entropy alloy by imaging and simulation insights

Abstract We report on the high-resolution imaging and molecular dynamics simulations of a 3D-printed eutectic high-entropy alloy (EHEA) Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 consisting of nanolamellar BCC and FCC phases. The direct lattice imaging of 3D-printed samples shows the Kurdjumov–Sachs (K–S) orientation relation {111} FCC parallel to {110} BCC planes in the dual-phase lamellae. Unlike traditional iron and steels, this alloy shows an irreversible BCC-to-FCC phase transformation under high pressures. The nanolamellar morphology is maintained after pressure cycling to 30 GPa, and nano-diffraction studies show both layers to be in the FCC phase. The chemical compositions of the dual-phase lamellae after pressure recovery remain unchanged, suggesting a diffusion-less BCC–FCC transformation in this EHEA. The lattice imaging of the pressure-recovered sample does not show any specific orientation relation between the two resulting FCC phases, indicating that many grain orientations are produced during the BCC–FCC phase transformation. Molecular dynamics simulations on phase transformation in a nanolamellar BCC/FCC in K–S orientation show that phase transformation from BCC to FCC is completed under high pressures, and the FCC phase is retained on decompression aided by the stable interfaces. Our work elucidates the irreversible phase transformation under static compression, providing an understanding of the orientation relationships in 3-D printed EHEA under high pressures.

3-D Printing↗
DOE OSTI2025

Pressure induced irreversible phase transformation in an ordered high-entropy alloy

We report on a pressure induced irreversible phase transformation in an ordered eutectic high-entropy alloy (EHEA) AlCoCrFeNi2.1. The suction cast sample was synthesized by arc melting of raw elements resulting in an ordered B2 and FCC phase mixture for eutectic AlCoCrFeNi2.1 alloy. This phase mixture was confirmed by transmission electron microscopy (TEM) where superlattice reflections corresponding to ordered B2 phase were observed while the FCC phase remains disordered. The B2 phase was observed to be enriched in Nickel and Aluminum while the surrounding FCC phase is enriched in Fe, Cr and Co. The suction-cast EHEA sample was studied by X-ray diffraction under high pressure in a diamond anvil cell with platinum pressure marker to 73 GPa at ambient temperature. The B2 to FCC phase transformation is completed by 3 GPa in sharp contrast to BCC to FCC phase transition of 21 GPa in additively manufactured EHEA samples. The X-ray diffraction and TEM studies of pressure recovered samples show presence of only FCC grains without any specific orientation with respect to starting sample. These results are consistent with molecular dynamics simulations that the presence of B2 phase aids in the formation of the B2 to FCC phase transition under high pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2011

Probing local structure in the yellow phosphor LaSr[subscript 2]AlO[subscript 5]:Ce[superscript 3+], by the maximum entropy method and pair distribution function analysis

The compound LaSr{sub 2}AlO{sub 5} was recently introduced as a competitive Ce{sup 3+} host material for blue-pumped yellow phosphors for use in white light emitting diodes. A crucial feature of the crystal structure of LaSr{sub 2}AlO{sub 5} is that La, which is the host site for Ce{sup 3+}, is located in the 8h positions of the I4/mcm crystal structure, a site equally shared with Sr. While the average crystal structure of LaSr{sub 2}AlO{sub 5} as revealed by Rietveld analysis of laboratory and synchrotron X-ray diffraction data suggests nothing untoward, maximum entropy method analysis of the synchrotron X-ray data reveals the existence of conspicuous non-sphericity of the electron density. Pair distribution function analysis of the data suggests that despite their occupying the same crystallographic site, La and Sr possess distinct coordination environments, and the environment around La is more compact and regular than the environment suggested by the Rietveld refinement of the average structure. The absorption and emission from Ce{sup 3+} centers is controlled by the local coordination and symmetry, and the use of powerful new tools in unraveling details of these strengthens the rational search for new phosphors for solid state white lighting.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Entanglemet entropy of the bond order phase in graphene in magnetic fields

The quantum Hall effect (QHE) in graphene has a peculiar edge mode at E = 0 that resides right within the n = 0 Landau level as protected by the chiral symmetry, in contrast that the usual edge states in the quantum Hall effect (QHE) reside between adjacent Landau levels. We investigate edge states of graphene with the Kekule bond order, which respect the chiral symmetry using the entanglement entropy.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Investigation of a high spatial resolution method based on polar coordinate maximum entropy method for analyzing electron density fluctuation data measured by laser phase contrast

Laser phase contrast is a powerful diagnostic method to determine the spatial distribution of electron density fluctuations in magnetically confined plasmas, although its applicability depends on magnetic field configurations. The spatial resolution of fluctuations is linked with the resolution of the propagation direction that is derived from the two-dimensional spectral analysis of the wavenumber for the fluctuations. The method was applied to fluctuation measurements in a compact helical system. In order to improve the resolution of the propagation direction with a relatively small number of data points, the maximum entropy method with polar coordinates was employed. A spatial resolution of the order of 1 cm was obtained, which is satisfactory in a plasma with a 20 cm minor radius.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Comparison of entropy production rates in two different types of self-organized flows: Benard convection and zonal flow

Two different types of self-organizing and sustaining ordered motion in fluids or plasmas--one is a Benard convection (or streamer) and the other is a zonal flow--have been compared by introducing a thermodynamic phenomenological model and evaluating the corresponding entropy production rates (EP). These two systems have different topologies in their equivalent circuits: the Benard convection is modeled by parallel connection of linear and nonlinear conductances, while the zonal flow is modeled by series connection. The ''power supply'' that drives the systems is also a determinant of operating modes. When the energy flux is a control parameter (as in usual plasma experiments), the driver is modeled by a constant-current power supply, and when the temperature difference between two separate boundaries is controlled (as in usual computational studies), the driver is modeled by a constant-voltage power supply. The parallel (series)-connection system tends to minimize (maximize) the total EP when a constant-current power supply drives the system. This minimum/maximum relation flips when a constant-voltage power supply is connected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Entropy and complexity analysis of hydrogenic Rydberg atoms

The internal disorder of hydrogenic Rydberg atoms as contained in their position and momentum probability densities is examined by means of the following information-theoretic spreading quantities: the radial and logarithmic expectation values, the Shannon entropy, and the Fisher information. As well, the complexity measures of Cramer-Rao, Fisher-Shannon, and Lopez Ruiz-Mancini-Calvet types are investigated in both reciprocal spaces. The leading term of these quantities is rigorously calculated by use of the asymptotic properties of the concomitant entropic functionals of the Laguerre and Gegenbauer orthogonal polynomials which control the wavefunctions of the Rydberg states in both position and momentum spaces. The associated generalized Heisenberg-like, logarithmic and entropic uncertainty relations are also given. Finally, application to linear (l= 0), circular (l=n- 1), and quasicircular (l=n- 2) states is explicitly done.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Magnetic phase transitions and entropy change in layered NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2}

A giant magnetocaloric effect has been observed around the Curie temperature, T{sub C} ∼ 42 K, in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} with no discernible thermal and magnetic hysteresis losses. Below 400 K, three magnetic phase transitions take place around 380 K, 320 K and 42 K. Detailed high resolution synchrotron and neutron powder diffraction (10–400 K) confirmed the magnetic transitions and phases as follows: T{sub N}{sup intra} ∼ 380 K denotes the transition from paramagnetism to intralayer antiferromagnetism (AFl), T{sub N}{sup inter} ∼ 320 K represents the transition from the AFl structure to the canted antiferromagnetic spin structure (AFmc), while T{sub C} ∼ 42 K denotes the first order magnetic transition from AFmc to canted ferromagnetism (Fmc + F(Nd)) due to ordering of the Mn and Nd sub-lattices. The maximum values of the magnetic entropy change and the adiabatic temperature change, around T{sub C} for a field change of 5 T are evaluated to be −ΔS{sub M}{sup max} ∼ 15.9 J kg{sup −1} K{sup −1} and ΔT{sub ad}{sup max} ∼ 5 K, respectively. The first order magnetic transition associated with the low levels of hysteresis losses (thermal <∼0.8 K; magnetic field <∼0.1 T) in NdMn{sub 1.7}Cr{sub 0.3}Si{sub 2} offers potential as a candidate for magnetic refrigerator applications in the temperature region below 45 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Realization of small intrinsic hysteresis with large magnetic entropy change in La{sub 0.8}Pr{sub 0.2}(Fe{sub 0.88}Si{sub 0.10}Al{sub 0.02}){sub 13} by controlling itinerant-electron characteristics

Tuning of phase-transition characteristics in La(Fe{sub x}Si{sub 1−x}){sub 13} was conducted in view of the correlation between microscopic itinerant electron natures and macroscopic thermodynamic (magnetocaloric) quantities. To realize a small hysteresis loss Q{sub H} accompanied by a large magnetic entropy change ΔS{sub M} in La(Fe{sub x}Si{sub 1−x}){sub 13}, two types of modulation based on itinerant electron characteristics, namely, the Fermi-level shift and the magnetovolume effect were combined by complex partial substitution of Al and Pr. Ab-initio calculations predict the reduction of a transition hysteresis owing to the Fermi-level shift after partial substitution of Al. On the other hand, the chemical pressure arisen from partial substitution of Pr enhances ΔS{sub M} through magnetovolume effect. The selective enhancement of ΔS{sub M} apart from Q{sub H} by the magnetovolume effect is well explained by the phenomenological Landau model. Consequently, ΔS{sub M} of La{sub 0.8}Pr{sub 0.2}(Fe{sub 0.88}Si{sub 0.10}Al{sub 0.02}){sub 13} is −18 J/kg K under a magnetic field change of 0–1.2 T, while the maximum value of Q{sub H} becomes 1/6 of that for La(Fe{sub 0.88}Si{sub 0.12}){sub 13}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Inflection points of microcanonical entropy: Monte Carlo simulation of q state Potts model on a finite square lattice

Traditional definition of phase transition involves an infinitely large system in thermodynamic limit. Finite systems such as biological proteins exhibit cooperative behavior similar to phase transitions. We employ recently discovered analysis of inflection points of microcanonical entropy to estimate the transition temperature of the phase transition in q state Potts model on a finite two dimensional square lattice for q=3 (second order) and q=8 (first order). The difference of energy density of states (DOS) Δ ln g(E) = ln g(E+ ΔE) −ln g(E) exhibits a point of inflexion at a value corresponding to inverse transition temperature. This feature is common to systems exhibiting both first as well as second order transitions. While the difference of DOS registers a monotonic variation around the point of inflexion for systems exhibiting second order transition, it has an S-shape with a minimum and maximum around the point of inflexion for the case of first order transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence

In this article, we consider the intrinsic entropy of Tully's fewest switches surface hopping (FSSH) algorithm (as estimated by the impurity of the density matrix) [J. Chem. Phys. 93, 1061 (1990)]. We show that, even for a closed system, the total impurity of a FSSH calculation increases in time (rather than stays constant). This apparent failure of the FSSH algorithm can be traced back to an incorrect, approximate treatment of the electronic coherence between wavepackets moving along different potential energy surfaces. This incorrect treatment of electronic coherence also prevents the FSSH algorithm from correctly describing wavepacket recoherences (which is a well established limitation of the FSSH method). Nevertheless, despite these limitations, the FSSH algorithm often predicts accurate observables because the electronic coherence density is modulated by a phase factor which varies rapidly in phase space and which often integrates to almost zero. Adding “decoherence” events on top of a FSSH calculation completely destroys the incorrect FSSH electronic coherence and effectively sets the Poincaré recurrence time for wavepacket recoherence to infinity; this modification usually increases FSSH accuracy (assuming there are no recoherences) while also offering long-time stability for trajectories. In practice, we show that introducing “decoherence” events does not change the total FSSH impurity significantly, but does lead to more accurate evaluations of the impurity of the electronic subsystem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Residual entropy of ices and clathrates from Monte Carlo simulation

We calculated the residual entropy of ices (Ih, Ic, III, V, VI) and clathrates (I, II, H), assuming the same energy of all configurations satisfying the Bernal–Fowler ice rules. The Metropolis Monte Carlo simulations in the range of temperatures from infinity to a size-dependent threshold were followed by the thermodynamic integration. Convergence of the simulation and the finite-size effects were analyzed using the quasichemical approximation and the Debye–Hückel theory applied to the Bjerrum defects. The leading finite-size error terms, ln N/N, 1/N, and for the two-dimensional square ice model also 1/N{sup 3/2}, were used for an extrapolation to the thermodynamic limit. Finally, we discuss the influence of unequal energies of proton configurations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Large magnetic entropy change and adiabatic temperature rise of a Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} bulk metallic glass

Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} bulk metallic glass (BMG) was synthesized by minor Ni substitution for Co in the Gd{sub 55}Al{sub 20}Co{sub 25} BMG in which excellent glass forming ability (GFA) and magneto-caloric effect were reported previously. The Gd{sub 55}Al{sub 20}Ni{sub 20}Co{sub 5} amorphous rod has a similar GFA to the Gd{sub 55}Al{sub 20}Co{sub 25} BMG but exhibits better magnetic properties. The peak value of magnetic entropy change (−ΔS{sub m}{sup peak}) of the Gd{sub 55}Al{sub 20}Co{sub 20}Ni{sub 5} BMG is 9.8 Jkg{sup −1} K{sup −1}. The field dependence of −ΔS{sub m}{sup peak} follows a −ΔS{sub m}{sup peak}∝H{sup 0.85} relationship. The adiabatic temperature rise of the rod is 4.74 K under 5 T and is larger than of other BMGs previously reported. The improved magnetic properties were supposed to be induced by the enhanced interaction between 4f electron in the rare-earth and 3d electron in the transition metal elements by means of a minor Ni substitution for Co.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hydrodynamic equations for electrons in graphene obtained from the maximum entropy principle

The maximum entropy principle is applied to the formal derivation of isothermal, Euler-like equations for semiclassical fermions (electrons and holes) in graphene. After proving general mathematical properties of the equations so obtained, their asymptotic form corresponding to significant physical regimes is investigated. In particular, the diffusive regime, the Maxwell-Boltzmann regime (high temperature), the collimation regime and the degenerate gas limit (vanishing temperature) are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗