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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Novel Mechanisms for the Formation of Dislocation Cell Patterns in BCC Metal

In this study, we present the first simulation results of the formation of dislocation cell wall microstructures in tantalum subjected to shock loading. Dislocation patterns and cell wall formation are important to understanding the mechanical properties of the materials in which they spontaneously arise, and yet the processing and self-assembly mechanisms leading to their formation are poorly understood. By employing transmission electron microscopy and discrete dislocation dynamics, we propose a new mechanism involving coplanar dislocations and pseudo-dipole mixed dislocation arrays that is essential to the pattern formation process. Our large-scale 3D DDD simulations demonstrate the self-organization of dislocation networks into cell walls in deformed BCC metal (tantalum) persisting at strain ε = 20%. The simulation analysis captures several crucial aspects of how the dislocation cell pattern affects metal plasticity, as observed in experiments. Although experimental evidence is inconclusive regarding whether cell wall formation takes place at the shock front, after the shock, during release, or when the sample has had enough time to relax post-recovery, our simulations indicate cell wall formation occurs after the shock and before release. The extended Taylor hardening composite model effectively considers the non-uniform dislocation density when cell walls form and accurately describes the corresponding flow stress.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microwave assisted synthesis of sheet-like Cu/BiVO{sub 4} and its activities of various photocatalytic conditions

The Cu/BiVO{sub 4} photocatalyst with visible-light responsivity was prepared by the microwave-assisted hydrothermal method. The phase structures, chemical composition and surface physicochemical properties were well-characterized via X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis diffuse reflectance absorption (UV–vis/DRS), scanning electron microscopy (SEM), and N{sub 2} adsorption–desorption tests. Results indicate that the crystal structure of synthetic composite materials is mainly monoclinic scheelite BiVO{sub 4}, which is not changed with the increasing doping amount of Cu. In addition, the presence of Cu not only enlarges the range of the composite materials under the visible-light response, but also increases the BET value significantly. Compared to pure BiVO{sub 4}, 1% Cu/BiVO{sub 4}-160 performs the highest photocatalytic activity to degrade methylene blue under the irradiation of ultraviolet, visible and simulated sunlight. In addition, the capture experiments prove that the main active species was superoxide radicals during photocatalytic reaction. Moreover, the 1% Cu/BiVO{sub 4}-160 composite shows good photocatalytic stability after three times of recycling. - Graphical abstract: A series of BiVO{sub 4} with different amounts of Cu doping were prepared by the microwave-assisted method, moreover, which performed the high photocatalytic activities to degrade methylene blue under multi-mode. - Highlights: • A series of Cu/BiVO{sub 4} with different amounts of Cu doping were prepared by microwave-assisted synthesis. • The morphologies of as-samples were different with the amount of Cu doping increased. • Compared with pure BiVO{sub 4}, as-Cu/BiVO{sub 4} showed stronger absorption in the visible light region obviously. • 1% Cu/BiVO{sub 4}-160 performed the high photocatalytic activities to degrade methylene blue under multi-mode. • OH{sup •} and h{sup +} both play important roles in the photocatalytic reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Monte Carlo simulations of Cu/Ni–Si–Mn co-precipitation in duplex stainless steels

First-Passage Kinetic Monte Carlo (FPKMC) simulations of species migration in duplex stainless steels were performed in order to establish relationships between alloy content, segregation behavior, and the formation of Ni-Si-Mn rich particles in cast duplex stainless steels during thermal aging. The Ni-Si-Mn-rich second phase forms after extended aging at reactor operating temperatures and degrades alloy properties. Simulations of Ni-Si-Mn cluster formation were validated through comparison with experimental results obtained through Atom Probe Tomography (APT) on similar alloy compositions, identifying several trends. First, Cu promotes the formation of Ni-Si-Mn clusters, but only when Ni or Mn prefer segregation to the surface of Cu particles; without the segregation of these species, the critical composition for the clusters to form was not achieved. Second, the width of precipitate-denuded zones near ?/d interfaces increases with decreasing Cu content. This finding was in strong agreement with APT results, further validating our model. Finally, our model predicts that Ni-Si-Mn cluster formation will be the most extensive when the Si:Mn ratio is approximately 1:1 and the least extensive when one of these key elements is less concentrated (Mn = 0.5 at.% or Si = 0.5 at.%). The implications of these results on how to improve alloy properties are discussed.

Cu co-precipitation, Atom probe tomography (APT), ↗
DOE OSTI2018

Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs) with energies between 10 eV and 50 keV. The results are averaged over six crystallographic directions of the PKA and integrated over PKA energy spectrum derived from the Stopping and Range of Ions in Matter (SRIM) code. Specific results are presented for 1 MeV Kr ion as an example of an impinging particle. We find that distributions of cluster size n for both vacancies and interstitials obey a power law f = A/n S and these clusters are dominated by carbons defects. The fitted values of A and S are different than values reported for metals, which can be explained through different defect energetics and cascade morphology between the two classes of materials. In SiC, the average carbon ratio for interstitial clusters is 91.5%, which is higher than the ratio of C in vacancy clusters, which is 85.3%. Size and composition distribution of in-cascade clusters provide a critical input for long-term defect evolution models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiscale and multiphysics FEA simulation and materials optimization for laser ultrasound transducers

In this study, the relationship between the nanocomposite design and the laser ultrasound transducer (LUT) characteristics was investigated through simulations in multiple scale levels for material behavior, device response, and acoustic wave propagation in media. First, the effects of the nanoparticle size and concentration on the effective properties of composites were quantitatively investigated with the finite element analysis (FEA) method. Second, the effective properties of the nanocomposite were assigned to the layer, which is modeled as a homogeneous material, in the FEA for the LUT simulating the energy conversion from the incident laser to the acoustic wave. Finally, the ultrasound propagation in the water was calculated by a theoretical wave propagation model. The FEA-based prediction was compared with the experimental data in the literature and a theoretical analysis for LUT based on Thermal-Acoustic coupling. As a result, the ultrasound waves on the transducer surface and at a distance in the water could be predicted. Based on the hierarchically integrated prediction procedure, the optimal conditions of the photoacoustic nanocomposites were investigated through the parametric study with the particle size and concentration as variables. The results guide the material designs optimized for different device characteristics, such as high pressure and broad bandwidth.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Interpreting Neutron Reflectivity Profiles of Diblock Copolymer Nanocomposite Thin Films Using Hybrid Particle-Field Simulations

Mixtures of block copolymers and nanoparticles (block copolymer nanocomposites) are known to microphase separate into a plethora of microstructures, depending on the composition, length scale and nature of interactions among its different constituents. Theoretical and experimental works on this class of nanocomposites have already high-lighted intricate relations among chemical details of the polymers, nanoparticles, and various microstructures. Confining these nanocomposites in thin films yields an even larger array of structures, which are not normally observed in the bulk. In contrast to the bulk, exploring various microstructures in thin films by the experimental route remains a challenging task. Here in this work, we construct a model for the thin films of lamellar forming diblock copolymers containing spherical nanoparticles based on a hybrid particle-field approach. The model is benchmarked by comparison with the depth profiles obtained from the neutron reflectivity experiments for symmetric poly(deuterated styrene-b-n butyl methacrylate) copolymers blended with spherical magnetite nanoparticles covered with hydrogenated poly(styrene) corona. We show that the model based on a hybrid particle-field approach provides details of the underlying microphase separation in the presence of the nanoparticles through a direct comparison to the neutron reflectivity data. This work benchmarks the application of the hybrid particle-field model to extract the interaction parameters for exploring different microstructures in thin films containing block copolymers and nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Integrated DM1200 Melter Testing of HLW C-106/AY-102 Composition Using Bubblers

This report documents melter and off-gas performance results obtained on the DM1200 HLW Pilot Melter during processing of simulated HLW C-106/AY-102 feed. The principal objectives of the DM1200 melter testing were to determine the achievable glass production rates for simulated HLW C-106/AY-102 feed; determine the effect of bubbling rate on production rate; characterize melter off-gas emissions; characterize the performance of the prototypical off-gas system components as well as their integrated performance; characterize the feed, glass product, and off-gas effluents; and to perform pre- and post test inspections of system components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Prediction of Thermal Conductivity for Irradiated SiC/SiC Composites by Informing Continuum Models with Molecular Dynamics Data

This article proposes a new method to estimate the thermal conductivity of SiC/SiC composites subjected to neutron irradiation. The modeling method bridges different scales from the atomic scale to the scale of a 2D SiC/SiC composite. First, it studies the irradiation-induced point defects in perfect crystalline SiC using molecular dynamics (MD) simulations to compute the defect thermal resistance as a function of vacancy concentration and irradiation dose. The concept of defect thermal resistance is explored explicitly in the MD data using vacancy concentrations and thermal conductivity decrements due to phonon scattering. Point defect-induced swelling for chemical vapor deposited (CVD) SiC as a function of irradiation dose is approximated by scaling the corresponding MD results for perfect crystal β-SiC to experimental data for CVD-SiC at various temperatures. The computed thermal defect resistance, thermal conductivity as a function of grain size, and definition of defect thermal resistance are used to compute the thermal conductivities of CVD-SiC, isothermal chemical vapor infiltrated (ICVI) SiC and nearly-stoichiometric SiC fibers. The computed fiber and ICVI-SiC matrix thermal conductivities are then used as input for an Eshelby-Mori-Tanaka approach to compute the thermal conductivities of 2D SiC/SiC composites subjected to neutron irradiation within the same irradiation doses. Predicted thermal conductivities for an irradiated Tyranno-SA/ICVI-SiC composite are found to be comparable to available experimental data for a similar composite ICVI-processed with these fibers.

SiC/SiC composites, thermal conductivity, fiber/ma↗
DOE OSTI2018

The effects of boost pressure on stratification and burn duration of gasoline homogeneous charge compression ignition combustion

This article investigates the effects of intake pressure (boost) on the pre-ignition stratification and burn duration of homogeneous charge compression ignition combustion. Full cycle computational fluid dynamics simulations are performed with gasoline kinetics. An intake pressure sweep is performed while maintaining the same combustion timing and mean composition. The burn duration reduces with increasing boost, even though intake temperature is reduced to hold combustion timing constant. It is shown that the compositional stratification increases with boost whereas thermal stratification decreases. A quasi-dimensional model is employed to assess the effect of compositional stratification, pressure, mean temperature and isolate the effect of thermal stratification on burn duration. The analysis reveals that reducing charge temperature neutralizes the effect of increased boost on reactivity and the shorter burn durations at higher boost are primarily due to the lower thermal stratification. It is shown that higher pressures do not significantly increase the mixing and the lower thermal stratification is due to lower wall heat losses per unit charge mass. A follow-up set of non-reacting simulations with adiabatic walls corroborate this claim by revealing a constant magnitude of thermal stratification across the boost sweep.

Shingne, Prasad S.↗
DOE OSTI2022

Variable Ion Compositions of Solar Energetic Particle Events in the Inner Heliosphere: A Field Line Braiding Model with Compound Injections

We propose a model for interpreting highly variable ion composition ratios in solar energetic particle (SEP) events recently observed by the Parker Solar Probe (PSP) at 0.3–0.45 au. We use numerical simulations to calculate SEP propagation in a turbulent interplanetary magnetic field with a Kolmogorov power spectrum from large scales down to the gyration scale of energetic particles. We show that when the source regions of different species are offset by a distance comparable to the size of the source regions, the observed energetic particle composition He/H can be strongly variable over more than two orders of magnitude, even if the source ratio is at the nominal value. Assuming a 3 He/ 4 He source ratio of 10% in impulsive 3 He-rich events and the same spatial offset of the source regions, the 3 He/ 4 He ratio at observation sites also vary considerably. The variability of the ion composition ratios depends on the radial distance, which can be tested by observations made at different radial locations. We discuss the implications of these results on the variability of ion composition of impulsive events and on further PSP and Solar Orbiter observations close to the Sun.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Electrochemical behavior of simulated debris from a severe accident using a molten salt system

In a severe nuclear accident, the fuel in the reactor may melt, forming debris, which contains a UO{sub 2}-ZrO{sub 2} stable oxide mixture and parts of the reactor, such as Zircaloy and iron components. Proper handling of the debris is a critically important issue. The debris does not have the same composition as spent fuel, and so it is impossible to apply conventional reprocessing technology directly. In this study, we successfully separated Zr and Fe from simulated debris using NaCl-KCl molten salt electrolysis, and we selectively recovered the Zr and Fe. The simulated debris was made from Zr, Fe, and CeO{sub 2}. The CeO{sub 2} was used for simulating stable UO{sub 2}-ZrO{sub 2}. With this approach, it should be possible to reduce the volume of the debris by recovering metals, which can then be treated as low level radioactive wastes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective

The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships. Furthermore, most simulation studies of SC lipids have focused on preassembled bilayer configurations, which, owing to the slow dynamics of the lipids, may influence the final structure and hence the calculated properties. Self-assembled structures would avoid this dependence on the initial configuration, however, the size and length scales involved make self-assembly impractical to study with atomistic models. Here, we report on the development of coarse-grained models of SC lipids designed to study self-assembly. Building on previous work, we present the interactions between the headgroups of ceramide and free fatty acid developed using the multistate iterative Boltzmann inversion method. Validation of the new interactions is performed with simulations of preassembled bilayers and good agreement between the atomistic and coarse-grained models is found for structural properties. The self-assembly of mixtures of ceramide and free fatty acid is investigated and both bilayer and multilayer structures are found to form. This work therefore represents a necessary step in studying SC lipid systems on multiple time and length scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Biocomposite Fiber-Matrix Treatments that Enhance In-Service Performance Can Also Accelerate End-of-Life Fragmentation and Anaerobic Biodegradation to Methane

Biodegradable resins can enhance the environmental sustainability of wood-plastic composites (WPCs) by enabling methane (CH{sub 4}) recovery via anaerobic digestion (AD). An under appreciated step in biocomposite AD is the role of cracking and fragmentation due to moisture uptake by the wood fiber (WF) fraction. Here, we use batch microcosms to simulate AD at end-of-life and to assess the effects of fiber-matrix treatments used to retard in-service moisture uptake. The composites evaluated were injection molded poly(hydroxybutyrate-co-hydroxyvalerate) (PHBV) with WF (0, 20%) using two fiber-matrix compatibilization treatments: (1) hydrophobic silane treatment of the wood fiber and (2) grafting of hydrophilic maleic anhydride groups to the PHBV matrix. Both treatments accelerated rates of mass loss and CH{sub 4} production by a factor of 1.2–2.3 compared to neat PHBV. The fragmentation rate, as measured by mass loss, increased significantly for treated samples compared to untreated samples. A ranking of test samples from lowest to highest rates of mass loss gave the following sequence: neat PHBV ≈ maleated PHBV < PHBV plus untreated WF < maleated PHBV plus untreated WF < PHBV plus silane-treated WF. Compared to the untreated samples, maleic anhydride treatment increased the mass loss rate by 30%, and silane treatment increased the mass loss rate by 92%. Onset of cracking in silane-treated composites was observed at 2 weeks (using X-ray micro-computed tomography). At the same time, solid mass loss and CH{sub 4} production peaked, implicating cracking and physical disintegration as the rate-limiting step for accelerated anaerobic degradation. When modified to account for bioplastic matrix degradation, a previously derived moisture-induced damage model could predict the onset of composite fragmentation at end-of-life. These results are significant for design of bio-WPCs and demonstrate that treatments designed to improve in-service performance can also improve end-of-life options.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Evaluation of Low-Level Waste Disposal Receipt Data for Los Alamos National Laboratory Technical Area 54, Area G Disposal Facility - Fiscal Year 2011

The Los Alamos National Laboratory (LANL or the Laboratory) generates radioactive waste as a result of various activities. Operational or institutional waste is generated from a wide variety of research and development activities including nuclear weapons development, energy production, and medical research. Environmental restoration (ER), and decontamination and decommissioning (D and D) waste is generated as contaminated sites and facilities at LANL undergo cleanup or remediation. The majority of this waste is low-level radioactive waste (LLW) and is disposed of at the Technical Area 54 (TA-54), Area G disposal facility. U.S. Department of Energy (DOE) Order 435.1 (DOE, 2001) requires that radioactive waste be managed in a manner that protects public health and safety, and the environment. To comply with this order, DOE field sites must prepare and maintain site-specific radiological performance assessments for LLW disposal facilities that accept waste after September 26, 1988. Furthermore, sites are required to conduct composite analyses that account for the cumulative impacts of all waste that has been (or will be) disposed of at the facilities and other sources of radioactive material that may interact with the facilities. Revision 4 of the Area G performance assessment and composite analysis was issued in 2008 (LANL, 2008). These analyses estimate rates of radionuclide release from the waste disposed of at the facility, simulate the movement of radionuclides through the environment, and project potential radiation doses to humans for several on-site and off-site exposure scenarios. The assessments are based on existing site and disposal facility data and on assumptions about future rates and methods of waste disposal. The accuracy of the performance assessment and composite analysis depends upon the validity of the data used and assumptions made in conducting the analyses. If changes in these data and assumptions are significant, they may invalidate or call into question certain aspects of the analyses. For example, if the volumes and activities of waste disposed of during the remainder of the disposal facility's lifetime differ significantly from those projected, the doses projected by the analyses may no longer apply. DOE field sites are required to implement a performance assessment and composite analysis maintenance program. The purpose of this program is to ensure the continued applicability of the analyses through incremental improvement of the level of understanding of the disposal site and facility. Site personnel are required to conduct field and experimental work to reduce the uncertainty in the data and models used in the assessments. Furthermore, they are required to conduct periodic reviews of waste receipts, comparing them to projected waste disposal rates. The radiological inventory for Area G was updated in conjunction with Revision 4 of the performance assessment and composite analysis (Shuman, 2008). That effort used disposal records and other sources of information to estimate the quantities of radioactive waste that have been disposed of at Area G from 1959, the year the facility started receiving waste on a routine basis, through 2007. It also estimated the quantities of LLW that will require disposal from 2008 through 2044, the year in which it is assumed that disposal operations at Area G will cease. This report documents the fourth review of Area G disposal receipts since the inventory was updated and examines information for waste placed in the ground during fiscal years (FY) 2008 through 2011. The primary objective of the disposal receipt review is to ensure that the future waste inventory projections developed for the performance assessment and composite analysis are consistent with the actual types and quantities of waste being disposed of at Area G. Toward this end, the disposal data that are the subject of this review are used to update the future waste inventory projections for the disposal facility. These projections are compared to the future inventory projections that were developed for Revision 4 of the performance assessment and composite analysis. The approach used to characterize the FY 2008 through 2011 waste is generally the same as that used to characterize the inventory for the Revision 4 analyses (Shuman, 2008). This methodology is described in Section 2. The results of the disposal receipt review are presented in Section 3 and discussed in terms of their significance to the Area G analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Tunable mechanical behavior of graphene nanoribbon-metal composites fabricated through an electrocharge-assisted process

This work investigates the role of a carbon nanophase on the local mechanical behavior of nanocarbon metal matrix composites (NCMCs) produced through an electrocharge-assisted process. Nanoindentation experiments on single crystal Al, Al 1350 parent alloys, and Al 1350 NCMCs revealed variable mechanical properties, caused by an interplay between microstructure and graphitic reinforcements. TEM and AFM studies also reveal nanoscale structural changes based on the incorporation of a carbon nanophase. In order to decouple the effects of the aforementioned mechanical behaviors, molecular dynamics nanoindentation simulations were performed on the (111) surface of Al and Al NCMC samples containing semi-infinite graphene nanoribbons to examine the evolution of plasticity over time. Findings indicate that the arrangement of a finite graphene nanophase within a host matrix can alter plasticity mechanisms and therefore yield strength in near-surface mechanical behavior with little effect on elastic properties. Here, this understanding enables further study into tunable bulk properties of Al-based NCMCs while isolating microstructural effects and reinforcement effects of the carbon phase. Such an understanding will lead to application-specific material geometries ranging from highperforming vehicle structures to next-generation electrical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Validity of path thermodynamic description of reactive systems: Microscopic simulations

Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An alternative stochastic modeling has recently been proposed to overcome this limitation. These two ways of modeling reactive systems are in principle incompatible. Here, the question thus arises about choosing the appropriate type of modeling to be used in practical situations. In the absence of sufficiently accurate experimental results, one way to address this issue is through the microscopic simulation of reactive fluids, usually based on hard-sphere dynamics in the Boltzmann limit. In this paper, we show that results obtained through such simulations unambiguously confirm the predictions of traditional stochastic modeling, invalidating a recently proposed alternative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A Novel Approach to Simulate Realistic Concrete Microstructures under Irradiation

The concrete biological shield of light water reactors is exposed to high neutron and gamma irradiation doses in the long term. Irradiation deteriorates the physical and mechanical properties of concrete. Such effects need to be investigated to predict the concrete’s performance in the event of a lifetime extension of a nuclear power plant. This work combines high-resolution characterization techniques with fast-Fourier transform (FFT)-based 2-D simulations to evaluate the radiation-induced volumetric expansion (RIVE) and damage in concrete microstructures under neutron irradiation. Two concrete microstructures from samples provided by the Japan Concrete Aging Management Program (JCAMP) were characterized using micro x-ray fluorescence (mXRF) to obtain elemental intensity maps, and energy-dispersive x-ray spectroscopy to complement mXRF with local elemental information for Na. Minerals and cement paste are then identified based on the elemental composition to produce high-resolution phase maps, resulting in a more accurate representation of the microstructures compared to previous work. Simulations of radiation-induced volumetric expansion (RIVE), creep, and damage in JCAMP concrete use the fast Fourier transform (FFT)-based code Microstructure Oriented Scientific Analysis of Irradiated Concrete (MOSAIC) combined with the irradiated minerals, aggregates, and concrete (IMAC) database, which contains mineral-specific RIVE models. Overall, the simulation results are in fair agreement with experimental data.

Cheniour, Amani↗
DOE OSTI2021

Magnetism in metastable and annealed compositionally complex alloys

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local environments exist with a large variations in the magnetic energy terms, which can manifest large changes in the magnetic behavior. In the current work, the magnetic properties of (Cr, Mn, Fe, Ni) alloys are presented. These materials were prepared by room-temperature combinatorial sputtering, resulting in a range of compositions with a single bcc structural phase and no chemical ordering. The combinatorial growth technique allows CCMs to be prepared outside of their thermodynamically stable phase, enabling the exploration of otherwise inaccessible order. The mixed ferromagnetic and antiferromagnetic interactions in these alloys causes frustrated magnetic behavior, which results in an extremely low coercivity (<1mT), which increases rapidly at 50 K. At low temperatures, the coercivity achieves values of nearly 500 mT, which is comparable to some high-anisotropy magnetic materials. Further, commensurate with the divergent coercivity is an atypical drop in the temperature dependent magnetization. These effects are explained by a mixed magnetic phase model, consisting of ferro-, antiferro-, and frustrated magnetic regions, and are rationalized by simulations. A machine-learning algorithm is employed to visualize the parameter space and inform the development of subsequent compositions. Annealing the samples at 600 °C orders the sample, more-than doubling the Curie temperature and increasing the saturation magnetization by as much as 5×. Simultaneously, the large coercivities are suppressed, resulting in magnetic behavior that is largely temperature independent over a range of 350 K. The ability to transform from a hard magnet to a soft magnet over a narrow temperature range makes these materials promising for heat-assisted recording technologies.

36 MATERIALS SCIENCE↗

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