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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Maximum Kolmogorov-Sinai Entropy Versus Minimum Mixing Time in Markov Chains

We establish a link between the maximization of Kolmogorov Sinai entropy (KSE) and the minimization of the mixing time for general Markov chains. Since the maximisation of KSE is analytical and easier to compute in general than mixing time, this link provides a new faster method to approximate the minimum mixing time dynamics. It could be interesting in computer sciences and statistical physics, for computations that use random walks on graphs that can be represented as Markov chains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Exact Maximum-Entropy Estimation with Feynman Diagrams

A longstanding open problem in statistics is finding an explicit expression for the probability measure which maximizes entropy with respect to given constraints. In this paper a solution to this problem is found, using perturbative Feynman calculus. The explicit expression is given as a sum over weighted trees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

On the Five-Moment Hamburger Maximum Entropy Reconstruction

We consider the Maximum Entropy Reconstruction (MER) as a solution to the five-moment truncated Hamburger moment problem in one dimension. In the case of five monomial moment constraints, the probability density function (PDF) of the MER takes the form of the exponential of a quartic polynomial. This implies a possible bimodal structure in regions of moment space. An analytical model is developed for the MER PDF applicable near a known singular line in a centered, two-component, third- and fourth-order moment (μ{sub 3}, μ{sub 4}) space, consistent with the general problem of five moments. The model consists of the superposition of a perturbed, centered Gaussian PDF and a small-amplitude packet of PDF-density, called the outlying moment packet (OMP), sitting far from the mean. Asymptotic solutions are obtained which predict the shape of the perturbed Gaussian and both the amplitude and position on the real line of the OMP. The asymptotic solutions show that the presence of the OMP gives rise to an MER solution that is singular along a line in (μ{sub 3}, μ{sub 4}) space emanating from, but not including, the point representing a standard normal distribution, or thermodynamic equilibrium. We use this analysis of the OMP to develop a numerical regularization of the MER, creating a procedure we call the Hybrid MER (HMER). Compared with the MER, the HMER is a significant improvement in terms of robustness and efficiency while preserving accuracy in its prediction of other important distribution features, such as higher order moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Senary refractory high-entropy alloy HfNbTaTiVZr

Discovery of new single-phase high-entropy alloys (HEAs) is important to understand HEA formation mechanisms. The present study reports computational design and experimental validation of a senary HEA, HfNbTaTiVZr, in a body-centered cubic structure. The phase diagrams and thermodynamic properties of this senary system were modeled using the CALPHAD method. Its atomic structure and diffusion constants were studied using ab initio molecular dynamics simulations. Here, the microstructure of the as-cast HfNbTaTiVZr alloy was studied using X-ray diffraction and scanning electron microscopy, and the microsegregation in the as-cast state was found to qualitatively agree with the solidification predictions from CALPHAD. Supported by both simulation and experimental results, the HEA formation rules are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Processing of High-Entropy AlCoCr{sub 0.75}Cu{sub 0.5}FeNi Alloy by Spray Forming

Compositionally complex AlCoCrCuFeNi alloy system is one of the extensively studied high-entropy alloys (HEA). Most of these studies have been carried out on as-cast materials that witness slow cooling rate during solidification. In the present investigation, HEA based on AlCoCrCuFeNi system was processed employing spray forming so as to realize its inherent rapid solidification effect and unique microstructural evolution mechanism. The spray formed as well as the as-cast alloys were compared in terms of their microstructural features, phase constitution and hardness. These microstructural features were also compared with that of the overspray powders (< 250 µm) obtained as a by-product of spray forming. Both the as-cast and spray formed alloys showed a mixture of mainly two phases, i.e., face-centered and body-centered cubic (BCC) phases, in contrast to a single BCC phase in overspray powders. However, the spray formed alloy revealed unidentified phases, as against the as-cast material, which disappeared after heat treatment at 1473 K for 3 h. The grain size of the as-cast alloy was around 600-1000 μm compared to a highly refined grain size of 25-30 μm in the as-spray formed alloy. It was found that the hardness of the regions dominated by the constituent phases as well as the bulk of the spray formed material was higher than that of the as-cast alloy. The results validate the efficacy of the process in achieving drastic refinement in grain size, in a single step of large-scale spray forming. The characteristic microstructural features and the phase constitutions have been discussed in light of the prevailing mechanisms of structural evolution and possible solidification phenomena during spray atomization and deposition. This study gives a new direction in processing of these alloys and understanding their solidification behavior under the conditions of layer-by-layer deposition of semi-solid/liquid droplets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of Tungsten Addition on the Microstructure and Mechanical Properties of Near-Eutectic AlCoCrFeNi{sub 2} High-Entropy Alloy

The effects of tungsten addition on the microstructure and mechanical properties of near-eutectic AlCoCrFeNi{sub 2} high-entropy alloy were investigated in this paper. The AlCoCrFeNi{sub 2}W{sub x} alloys comprised the primary BCC phase plus eutectic FCC/BCC phases. It was found that W element can both promote the formation of the primary BCC phase and act as a solid solution strengthening element. The hardness of the AlCoCrFeNi{sub 2}W{sub x} alloys increased from HV 293 to HV 356.2 with the increase in W content. The addition of W element improved the strength of alloys but reduced ductility. Thereinto, the AlCoCrFeNi{sub 2}W{sub 0.2} alloy showed the most excellent compressive properties with the fracture strength of 2785.9 MPa and the plastic strain of 0.42, respectively, which implied the potential industrial application values.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Understanding the Effect of Tungsten on Corrosion Behavior of AlCuCrFeMnW{sub x} High-Entropy Alloys in 3.5 wt.% NaCl Solution

The electrochemical study of AlCuCrFeMnW{sub x} (x = 0, 0.05, 0.1, 0.5, 1 mol) high-entropy alloys (HEA) is performed in 3.5 wt.% NaCl solution at room temperature (25 °C). The potentiodynamic polarization curve of the AlCuCrFeMnW{sub x} (x = 0, 0.05, 0.1, 0.5, 1 mol) alloys obtained in 3.5 wt.% NaCl solution shows that the corrosion resistance of the tungsten (W)-free HEA is lower than the alloys containing W. It is observed that W forms solid WO{sub 3} layer in the outer region of the film in a 3.5 wt.% NaCl. The scanning electron microscopy and infrared spectroscopy confirmed the electrochemical results. The electrochemical impedance spectroscopy of these alloys had one capacitive loop, which represented the presence of electrical double layer.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Cold Deformation and Heat Treatment on the Microstructure and Mechanical Behavior of High Entropy Alloy CuCrFeNi{sub 2}Al{sub 0.5}

CuCrFeNi{sub 2}Al{sub 0.5}, a high entropy alloy (HEA) with a single FCC phase, was deformed at room temperature and then heat treated. The small particles precipitated from the deformed FCC solid solution matrix after heating at 700 °C, softening the solid solution matrix. This outcome confirms that the microstructure of HEAs can be controlled by heat treatment in addition to controlling the chemical composition and the rate of cooling from liquid alloys. The hardness of the samples increased due to precipitation hardening, and the specimen heated at 700 °C with 10% predeformation had the highest hardness. As the predeformation increases, the precipitates tend to interweave in the network morphology. Meanwhile, grains in all specimens became more severely coarse after heat treatment at 1100 °C. Predeformation followed by annealing can obviously slow down the creep rate, indicating that annealing at an appropriate temperature can improve the mechanical properties of deformed HEA.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effects of temperature on serrated flows of Al 0.5 CoCrCuFeNi high-entropy alloy

Compression behavior of the Al 0.5 CoCrCuFeNi high-entropy alloy (HEA) was studied at different temperatures from 673K to 873K at a low strain rate of 5 x 10 -5 /s to investigate the temperature effect on the mechanical properties and serration behavior. The face-centered cubic (FCC) structure is confirmed at the lower temperature of 673 K and 773 K, and a structure of mixed FCC and body-centered cubic (BCC) is identified at a higher temperature of 873 K after compression tests using high-energy synchrotron X-ray diffraction. As a result, by comparing the stress-strain curves at different temperatures, two opposite directions of serrations types were found, named upward serrations appearing at 673 K and 773 K and downward serrations at 873 K, which may be due to dynamic strain aging.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local Structures of High-Entropy Alloys (HEAs) on Atomic Scales: An Overview

The high-entropy alloys (HEAs), containing several elements mixed in equimolar or near-equimolar ratios, have shown exceptional engineering properties. Local structures on atomic level are essential to understand the mechanical behaviors and related mechanisms. In this paper, the local structure and stress on the atomic level are reviewed by the pair-distribution function (PDF) of neutron-diffraction data, ab-initio-molecular-dynamics (AIMD) simulations, and atomic-probe microscopy (APT).

36 MATERIALS SCIENCE↗
DOE OSTI2015

Design of refractory high-entropy alloys

Here, this report presents a design methodology for refractory high-entropy alloys with a body-centered cubic (bcc) structure using select empirical parameters (i.e., enthalpy of mixing, atomic size difference, Ω-parameter, and electronegativity difference) and CALPHAD approach. Sixteen alloys in equimolar compositions ranging from quinary to ennead systems were designed with experimental verification studies performed on two alloys using x-ray diffraction, energy-dispersive spectroscopy, and scanning electron microscopy. Two bcc phases were identified in the as-cast HfMoNbTaTiVZr, whereas multiple phases formed in the as-cast HfMoNbTaTiVWZr. Observed elemental segregation in the alloys qualitatively agrees with CALPHAD prediction. Comparisons of the thermodynamic mixing properties for liquid and bcc phases using the Miedema model and CALPHAD are presented. This study demonstrates that CALPHAD is more effective in predicting HEA formation than empirical parameters, and new single bcc HEAs are suggested: HfMoNbTiZr, HfMoTaTiZr, NbTaTiVZr, HfMoNbTaTiZr, HfMoTaTiVZr, and MoNbTaTiVZr.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anomalous X-Ray Scattering and Extended X-Ray Absorption Fine Structure Study of the Local Structure of CrFeCoNiMo x (x = 0.11, 0.18, and 0.23) High-Entropy Alloys

Anomalous x-ray scattering (AXS) and extended x-ray absorption fine structure (EXAFS) were used to determine the local structure of Mo in CrFeCoNiMo x (x = 0.11, 0.18, and 0.23), a high-entropy alloy with a face-centered cubic (FCC) lattice. No superlattice peaks were observed down to the 10 -4 intensity level. This observation along with the nearly constant decrease of the FCC diffraction peaks above the Mo K absorption edge suggests that Mo atoms have no preferred site occupancy in the FCC lattice. Modeling of the EXAFS data suggests a local chemical order in CrFeCoNiMo x , where in Mo-rich samples (e.g., x = 0.23), Mo atoms are preferably surrounded by lighter atoms, such as Cr.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Microstructure and Temperature Dependent Indentation Response of Additively Manufactured Precipitation-Strengthened Al 0.3 Ti 0.2 Co 0.7 CrFeNi 1.7 High Entropy Alloy

The temperature-dependent [from room temperature (RT) to 500°C] nanoindentation behavior of a precipitation-strengthened Al 0.3 Ti 0.2 Co 0.7 CrFeNi 1.7 high-entropy alloy (HEA) processed via two different additive manufacturing (AM) techniques was investigated in the as-deposited and annealed conditions. The hierarchically heterogeneous microstructures were achieved via simple one-step annealing treatments, exploiting the residual stresses in the AM-processed HEA to partially recrystallize the microstructure, performed remarkably better than the nearly homogeneous microstructures in the as-deposited state. Further, the one-step annealed conditions revealed < 6.6% reduction in hardness values at 500°C compared to RT, while the as-deposited conditions showed a > 18% reduction in the hardness. The one-step annealed conditions also exhibited significantly higher hardness than the as-deposited conditions owing to their L1 2 -strengthened FCC microstructures. Furthermore, serrated yielding or the Portevin-Le Chatlier effect indicative of microstructural instability was observed during nanoindentation deformation (at 500°C) for the as-deposited conditions but not for the one-step annealed conditions. This, therefore, signifies the robustness of the hierarchically heterogeneous microstructures at elevated temperatures presenting a strong avenue for tuning the HEAs for future nuclear reactor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrasound-driven fabrication of high-entropy alloy nanocatalysts promoted by alcoholic ionic liquids

High-entropy alloy nanoparticles (HEA-NPs) are highly underutilized in heterogeneous catalysis due to the absence of a reliable, sustainable, and facile synthetic method. Herein, we report a facile synthesis of HEA nanocatalysts realized via an ultrasound-driven wet chemistry method promoted by alcoholic ionic liquids (AILs). Owing to the intrinsic reducing ability of the hydroxyl group, AILs were synthesized and utilized as environmentally friendly alternatives to conventional reducing agents and volatile organic solvents in the synthetic process. Under high-intensity ultrasound irradiation, Au 3+ , Pd 2+ , Pt 2+ , Rh 3+ , and Ru 3+ ions were co-reduced and transformed into single-phase HEA (AuPdPtRhRu) nanocrystals without calcination. Characterization results reveal that the as-synthesized nanocrystals are composed of elements of Au, Pd, Pt, Rh, and Ru as expected. Compared to the monometallic counterparts such as Pd-NPs, the carbon-supported HEA nanocatalysts show superior catalytic performance for selective hydrogenation of phenol to cyclohexanone in terms of yield and selectivity. Our synthetic strategy provides an improved and facile methodology for the sustainable synthesis of multicomponent alloys for catalysis and other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fatigue Behavior and Mechanisms of High-Entropy Alloys

Fatigue failures of structural materials pose enormous risks to in-service structures, as well as human lives. The development of advanced durable structural materials with fatigue resistance has important social impact. The novel concept of high-entropy alloys (HEAs) has engendered considerable attention due to their exhibited unusual mechanical properties, and correspondingly opening a new road to design fatigue-resistant structural materials. Here, the present work discusses and reviews the current findings on fatigue behavior and mechanisms of HEAs. Based on the understanding of fatigue-resistant favorable deformation mechanisms in HEAs, the perspectives from the viewpoint of materials design are provided to advance the development of fatigue-resistant HEAs, and future works are also suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Doping Effects on the Ductility of a Lightweight Refractory High-Entropy Alloy: Grain Boundary and Bulk Lattice Aspects

Doping elements in small amounts often segregate to grain boundaries (GBs) in alloys and can significantly impact mechanical properties and performance. Refractory high-entropy alloys (RHEAs) are known for their poor ductility, especially at low temperatures. Promoting GB cohesion through segregation can be an effective approach to mitigate embrittlement. Here, in this study, first-principles density functional theory (DFT) calculations were performed to examine the effects of important interstitial dopants (O, B, C, and N) and substitutional dopants (Cr, Y, La, and Ce) on the Σ5(310) [001] tilt GB of a lightweight RHEA Nb 32.5 Ti 27.5 Mo 22.5 Ta 12.5 Hf 2.5 Zr 2.5 . The DFT calculations reveal that certain dopants, such as B, C, Cr, N, and Y, exhibit favorable GB strengthening effects by improving bonding interactions with the bulk alloy. The impact of doping on the ductility parameter of the bulk lattice, defined as the ratio of surface energy to unstable stacking fault energy for the {110} <111> slip system, was also studied; and the results show that doping reduces the intrinsic ductility of the alloy, decreasing the D-parameter from 2.90 to 2.55, depending on the specific dopant. The present findings provide a foundational understanding at atomic level of the effect of representative dopants on mechanical properties of RHEAs and can be used to guide future alloy design for improved mechanical properties.

deformation charge density↗
DOE OSTI2015

A precipitation-hardened high-entropy alloy with outstanding tensile properties

Recent studies indicated that high-entropy alloys (HEAs) possess unusual structural and thermal features, which could greatly affect dislocation motion and contribute to the mechanical performance, however, a HEA matrix alone is insufficiently strong for engineering applications and other strengthening mechanisms are urgently needed to be incorporated. In this work, we demonstrate the possibility to precipitate nanosized coherent reinforcing phase, i.e., L1 2 -Ni 3 (Ti,Al), in a fcc-FeCoNiCr HEA matrix using minor additions of Ti and Al. Through thermomechanical processing and microstructure controlling, extraordinary balanced tensile properties at room temperature were achieved, which is due to a well combination of various hardening mechanisms, particularly precipitation hardening. The applicability and validity of the conventional strengthening theories are also discussed. In conclusion, the current work is a successful demonstration of using integrated strengthening approaches to manipulate the properties of fcc-HEA systems, and the resulting findings are important not only for understanding the strengthening mechanisms of metallic materials in general, but also for the future development of high-performance HEAs for industrial applications.

3 dimensional atom probe tomography↗
DOE OSTI2016

Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation

In recent years, high entropy alloys (HEAs) have attracted significant attention due to their excellent mechanical properties and good corrosion resistance, making them potential candidates for high temperature fission and fusion structural applications. However there is very little known about their radiation resistance, particularly at elevated temperatures relevant for energy applications. In the present study, a single phase (face centered cubic) concentrated solid solution alloy of composition 27%Fe-28%Ni-27%Mn-18%Cr was irradiated with 3 or 5.8 MeV Ni ions at temperatures ranging from room temperature to 700 °C and midrange doses from 0.03 to 10 displacements per atom (dpa). Transmission electron microscopy (TEM), scanning transmission electron microscopy with energy dispersive x-ray spectrometry (STEM/EDS) and X-ray diffraction (XRD) were used to characterize the radiation defects and microstructural changes. Irradiation at higher temperatures showed evidence of relatively sluggish solute diffusion with limited solute depletion or enrichment at grain boundaries. The main microstructural feature at all temperatures was high-density small dislocation loops. Voids were not observed at any irradiation condition. Nano-indentation tests on specimens irradiated at room temperature showed a rapid increase in hardness ~35% and ~80% higher than the unirradiated value at 0.03 and 0.3 dpa midrange doses, respectively. The irradiation-induced hardening was less pronounced for 500 °C irradiations (<20% increase after 3 dpa). Overall, the examined HEA material exhibits superior radiation resistance compared to conventional single phase Fe-Cr-Ni austenitic alloys such as stainless steels. Furthermore, the present study provides insight on the fundamental irradiation behavior of a single phase HEA material over a broad range of irradiation temperatures.

36 MATERIALS SCIENCE↗