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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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At least 109 records · Page 6

Aspects of the synthesis of thin film superconducting infinite-layer nickelates

The recent observation of superconductivity in Nd 0.8 Sr 0.2 NiO 2 calls for further investigation and optimization of the synthesis of this infinite-layer nickelate structure. Here, we present our current understanding of important aspects of the growth of the parent perovskite compound via pulsed laser deposition on SrTiO 3 (001) substrates and the subsequent topotactic reduction. We find that to achieve single-crystalline, single-phase superconducting Nd 0.8 Sr 0.2 NiO 2 , it is essential that the precursor perovskite Nd 0.8 Sr 0.2 NiO 3 thin film is stabilized with no visible impurity phases; in particular, a Ruddlesden–Popper-type secondary phase is often observed. We have further investigated the evolution of the soft-chemistry topotactic reduction conditions to realize full transformation to the infinite-layer structure with no film decomposition or formation of other phases. We find that capping the nickelate film with a subsequent SrTiO 3 layer provides an epitaxial template to the top region of the nickelate film, much like the substrate. Thus, for currently optimized growth conditions, we can stabilize superconducting single-phase Nd 0.8 Sr 0.2 NiO 2 (001) epitaxial thin films up to ~10 nm.

36 MATERIALS SCIENCE↗

Vaporizable endoskeletal droplets via tunable interfacial melting transitions

Liquid emulsion droplet evaporation is of importance for various sensing and imaging applications. The liquid-to-gas phase transformation is typically triggered thermally or acoustically by low–boiling point liquids, or by inclusion of solid structures that pin the vapor/liquid contact line to facilitate heterogeneous nucleation. However, these approaches lack precise tunability in vaporization behavior. Here, we describe a previously unused approach to control vaporization behavior through an endoskeleton that can melt and blend into the liquid core to either enhance or disrupt cohesive intermolecular forces. This effect is demonstrated using perfluoropentane (C 5 F 12 ) droplets encapsulating a fluorocarbon (FC) or hydrocarbon (HC) endoskeleton. FC skeletons inhibit vaporization, whereas HC skeletons trigger vaporization near the rotator melting transition. Our findings highlight the importance of skeletal interfacial mixing for initiating droplet vaporization. Tuning molecular interactions between the endoskeleton and droplet phase is generalizable for achieving emulsion or other secondary phase transitions, in emulsions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Doping effect of Al in LLZO

Lithium ion batteries have become a common use in most electronic devices and transportation. However, the use of liquid electrolytes poses a serious safe hazard due to their high flammability. The narrow operating temperature and voltage windows also limit further improvement of the energy density.Solid-state lithium batteries with the use of more stable and safer solid electrolyte have garnered much attention and could be the future choice for battery technology. A promising potential candidate for the solid electrolyte component is the garnet type Li 7 La 3 Zr 2 O 12 (LLZO) ceramic material since it possesses high ionic conductivity at room temperature and enables the use of high capacity lithium anode and high voltage/capacity cathodes.However, to form the stable cubic phase of LLZO and high densification,high sintering temperatures above 1100°C is typically required, which causes Lithium loss of the system.Many studieshave been taken to dop LLZO with various precursors such as Ga, Ta, and Al to stabilize the cubic structure and reduce calcination temperature, while the doping effect on sintering densification is still unclear. In this study Al doping along with ball milling were explored to stabilize the cubic phase of LLZO and improve densification, while reducing the amount of impurity phases. Samples were synthesized from the precursors Li 2 CO 3 , Al 2 O 3 , La 2 O 3 , and ZrO 2 by ball milling followed by heat treatment for 12 hours at 1000°C. XRD with Rietveld fitting was used to determine the two phases of LLZO (cubic, tetragonal) and other possible secondary phases. Furthermore,SEM with top and cross sectional views was conducted to investigate the morphology and microstructure of sintered pellets.

36 MATERIALS SCIENCE↗

Solid Freeform Fabrication of Continuous Fiber Reinforced Composites for Propulsion Applications

For propulsion related applications, materials must be able to demonstrate excellent ablation and oxidation resistance at temperature approaching 3500'C, adequate load bearing capabilities, non-catastrophic failure modes, and ability to withstand transient thermal shock. A potential list of propulsion-material property requirements includes, low density, high elastic modulus, low thermal-expansion coefficient, high thermal conductivity, excellent erosion and oxidation/corrosion resistance, and flaw-insensitivity. In many cases, they will also need to be able to be joined, survive thermal cycling and multi-axial stress states, and for reusable applications, the materials must maintain the above attributes after prolonged exposure to extremely harsh chemical environments. The final and possibly most important attribute for these materials are the need to be lower cost and readily available in large quantities. Recently, Advanced Ceramics Research, Inc. (ACR) has developed low cost, flexible- manufacturing processes for Zr & Hf-based carbon fiber reinforced composites, materials with good oxidation and ablation resistance up to 3500 C. This process, called Continuous Composite Co-extrusion (C(sup 3)), incorporates carbon fibers to fabricate 'in-situ' carbide and boride-matrix/carbon fiber composites. This is a variation of ACR's manufacturing process for low-cost structural ceramic materials called Fibrous Monoliths With carbon fiber reinforcements. Fibrous Monolithic materials have a distinct fibrous texture, consist of intertwined cells of a primary phase, separated by cell boundaries of a tailored secondary phase and show very high fracture energies, damage tolerance, and graceful failure. Since they are monolithic powder based composites-, they can be manufactured by conventional powder processing techniques using inexpensive raw materials. This combination of high performance and low cost is a breakthrough that could enable wider application of ceramics in high temperature applications. Typical volume fractions of the two phases are 80 to 95% for the cell phase and 5 to 20% for the interpenetrating cell boundary phase. ACR is currently developing an innovative solid freeform form fabrication (SFF) approach to produce Hf and Zr based ceramic composite components reinforced with continuous carbon fiber tows for critical structural components such as tubes and blisks. The process is simple, robust and will be widely applicable to a number of material systems. This technique was originally developed at the University of Delaware Center for Composite Materials (UD-CCM) for rapid fabrication of polymer matrix composites by a technique called automated tow placement or ATP. The current process is being developed in collaboration with UD-CCM. The paper will detail the freeform fabrication process to create low-cost ceramic fiber reinforced composites for high-temperature applications. The results of mechanical properties and microstructural characterization will be presented, together with examples of complex shapes and parts. It is believed that the process will be able to create complex shaped parts for propulsion applications at an order of magnitude lower cost than current CVI and PIP process.

Vaidyanathan, R.↗

Solid Free-Form Fabrication of Continuous Fiber Reinforced Composites for Propulsion Application

For propulsion related applications, materials must be able to demonstrate excellent ablation and oxidation resistance at temperature approaching 3500 C, adequate load bearing capabilities, non-catastrophic failure modes, and ability to withstand transient thermal shock. A potential list of propulsion-material property requirements includes, low density, high elastic modulus, low thermal-expansion coefficient, high thermal conductivity, excellent erosion and oxidation/corrosion resistance, and flaw-insensitivity. In many cases, they will also need to be able to be joined, survive thermal cycling and multi-axial stress states, and for reusable applications, the materials must maintain the above attributes after prolonged exposure to extremely harsh chemical environments. The final and possibly most important attribute for these materials are the need to be lower cost and readily available in large quantities. Recently, Advanced Ceramics Research, Inc. (ACR) has developed low cost, flexible-manufacturing processes for Zr & Hf-based carbon fiber reinforced composites, materials with good oxidation and ablation resistance up to 3500 C. This process, called Continuous Composite Co-extrusion (C(sup 3)), incorporates carbon fibers to fabricate 'in-situ' carbide and boride-matrix/carbon fiber composites. M is a variation of ACR's manufacturing process for low-cost structural ceramic materials called Fibrous Monoliths with carbon fiber reinforcements. Fibrous Monolithic materials have a distinct fibrous texture, consist of intertwined cells of a primary phase, separated by cell boundaries of a tailored secondary phase and show very high fracture energies, damage tolerance, and graceful failure. Since they are monolithic powder based composites; they can be manufactured by conventional powder processing techniques using inexpensive raw materials. This combination of high performance and low cost is a breakthrough that could enable wider application of ceramics in high temperature applications. Typical volume fractions of the two phases are 80 to 95% for the cell phase and 5 to 20% for the interpenetrating cell boundary phase. ACR is currently developing an innovative solid freeform form fabrication (SFF) approach to produce Hf and Zr based ceramic composite components reinforced with continuous carbon fiber tows for critical structural components such as tubes and blisks. The process is simple, robust and will be widely applicable to a number of material systems. This technique was originally developed at the University of Delaware Center for Composite Materials (UD-CCM) for rapid fabrication of polymer matrix composites by a technique called automated tow placement or ATP. The current process is being developed in collaboration with UD-CCM. The paper will detail the freeform fabrication process to create low-cost ceramic fiber reinforced composites for high-temperature applications. The results of mechanical properties and microstructural characterization will be presented, together with examples of complex shapes and parts. It is believed that the process will be able to create complex shaped parts for propulsion applications at an order of magnitude lower cost than current CVI and PIP processes.

Vaidyanathan, R.↗

Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts

Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.

36 MATERIALS SCIENCE↗

Microstructural evolutions, phase transformations and hard magnetic properties in polycrystalline Ce–Co–Fe–Cu alloys

This work focuses on systematic studies of Ce–Co based 1:5 permanent magnet alloys of CeCo 4.4-x Fe x Cu 0.6 and CeCo 3.9-x Fe x Cu 1.2 (x = 0, 0.3, 0.6, 0.9, 1.2, 1.8) by varying Co:Fe. The overarching aim of this manuscript is to elucidate the hard-magnetic properties through a better understanding of phase formation by the structural, microstructural, and magnetic properties in these materials. Improved mutual solubility of Fe in the 1:5 phase has been observed with an extended homogeneity range by Cu substitution. For both composition series, Fe contents of x ≤ 0.6 show a homogeneous microstructure with a single 1:5 phase and good magnetic properties. The composition region 0.6 < x ≤ 0.9 appears to be near the boundary of solubility and evolution of other phases. At x = 1.8, it is found that the homogeneous 1:5 phase and magnetic hardness deteriorated due to the evolution of secondary phases such as 2:17, 2:7, and Fe–Co. Furthermore, the addition of Fe improved both the magnetization and Curie temperature via increased effective exchange interactions, while an increase in Cu content enhanced coercivity.

33 ADVANCED PROPULSION SYSTEMS↗

Microstructure, mechanical, and thermal properties of compositionally complex (Hf,Zr,Nb,Ti)B 2 ‒LaB 6 ceramics

Novel compositionally complex borides, (Hf,Zr,Nb,Ti)B 2 and (Hf,Zr,Nb,Ti)B 2 ‒LaB 6 , were fabricated using spark plasma sintering process. (Hf,Zr,Nb,Ti)B 2 ‒LaB 6 exhibits a dual-phase microstructure, in which (Hf,Zr,Nb,Ti)B 2 is a primary phase with the hexagonal structure and LaB 6 is a secondary phase with a cubic structure. The mechanical properties of both (Hf,Zr,Nb,Ti)B 2 and (Hf,Zr,Nb,Ti)B 2 ‒LaB 6 are comparable, with a combination of high hardness and moderate fracture toughness. Thermal diffusivity and conductivity of (Hf,Zr,Nb,Ti)B 2 are much lower than the individual transition metal borides but are significantly increased by the addition of LaB 6 . Herein, it is implied that the thermal properties of boride ceramics can be controlled through the appropriate design of principal metal element compositions.

borides↗

High-Temperature Proton-Conducting Ceramics Developed

High-temperature protonic conductors (HTPC) are needed for hydrogen separation, hydrogen sensors, fuel cells, and hydrogen production from fossil fuels. The HTPC materials for hydrogen separation at high temperatures are foreseen to be metal oxides with the perovskite structure A(sup 2+)B(sup 4+)C(sup 2-, sub 3) and with the trivalent cation (M(sup 3+)) substitution at the B(sup 4+)-site to introduce oxygen vacancies. The high affinity for hydrogen ions (H(sup +)) is advantageous for protonic transport, but it increases the reactivity toward water (H2O) and carbon dioxide (CO2), which can lead to premature membrane failure. In addition, there are considerable technological challenges related to the processing of HTPC materials. The high melting point and multi-cation chemistry of HTPC materials creates difficulties in in achieving high-density, single-phase membranes by solid-state sintering. The presence of secondary phases and grain-boundary interfaces are detrimental to the protonic conduction and environmental stability of polycrystalline HTPC materials.

Sayir, Ali↗

Improved Solid-State Reaction Method for Scaled-Up Synthesis of Ceramic Proton-Conducting Electrolyte Materials

Protonic ceramic electrochemical cells (PCECs) represent promising technologies in the production of clean electricity, decarbonized hydrogen, chemicals, and fuels at intermediate temperatures. One of the challenges in commercializing PCECs is to produce the electrolyte materials on a large scale. The conventional solid-state reaction (SSR) method suffers from tedious synthesis procedures and low phase purity of the products due to the formation of unwanted secondary phases. Herein, we report an improved SSR (i-SSR) method for kilogram-scale production of high phase-purity electrolyte material BaZr 0.4 Ce 0.4 Y 0.1 Yb 0.1 O 3–δ (BZCYYb4411). In this method, the ball-milled precursor powders are pelletized prior to calcination, which effectively reduces the length of the diffusion paths between the components during perovskite phase formation. In this study, the synthesis procedure and calcination temperature are carefully optimized for efficient and repeatable production based on the powder crystallization behavior. A combined technoeconomic analysis and life cycle assessment modeling suggest that the i-SSR method could reduce the total production cost and greenhouse gas emissions by up to 19% and 39%, respectively, compared to the conventional SSR method. The high quality of the synthesized electrolyte material is corroborated by the excellent electrical conductivity and electrochemical performance of the fabricated PCEC cells.

36 MATERIALS SCIENCE↗

Visualizing Uranium Crystallization from Melt: Experiment-Informed Phase Field Modeling and Machine Learning

The focus of this project was to observe and simulate the solidification of uranium metal at the crystallographic level from its molten state. Melting experiments were conducted at two different scales to observe microstructural evolution using either a laboratory-scale induction furnace (hundreds of grams of metal) or a microscope heating stage (hundreds of milligrams of metal), respectively. Experimental parameters and characterization data were then used to inform a phase field model of gamma-U crystal growth as dendrites with or without secondary phase impurities in the form of uranium carbide particles. Finally, training datasets were generated by the phase field model as inputs to a neural network, developed with the aim of providing a faster, cheaper surrogate model for microstructural simulations within a given parameter space. Progress is reported herein for each of these task areas. Ultimately, 1) an optical microscope heating stage capability has been stood-up for uranium metal solidification studies, 2) a phase field model was advanced to simulate multiple uranium grains growing in the presence of carbide impurity particles and 3) a neural network was constructed and optimized to predict the microstructure features of individually growing uranium crystals.

36 MATERIALS SCIENCE↗

What We Might Know About Gusev Crater if the Mars Exploration Rover Spirit Mission were Coupled with a Mars Sample Return Mission

The science instruments on the Mars Exploration Rover (MER) Spirit have provided an enormous amount of chemical and mineralogical data during more than 1450 sols of exploration at Gusev crater. The Moessbauer (MB) instrument identified 10 Fe-bearing phases at Gusev Crater: olivine, pyroxene, ilmenite, chromite, and magnetite as primary igneous phases and nanophase ferric oxide (npOx), goethite, hematite, a ferric sulfate, and pyrite/marcusite as secondary phases. The Miniature Thermal Emission Spectrometer (Mini-TES) identified some of these Fe-bearing phases (olivine and pyroxene), non- Fe-bearing phases (e.g., feldspar), and an amorphous high-SiO2 phase near Home Plate. Chemical data from the Alpha Particle X-Ray Spectrometer (APXS) provided the framework for rock classification, chemical weathering/alteration, and mineralogical constraints. APXS-based mineralogical constraints include normative calculations (with Fe(3+)/FeT from MB), elemental associations, and stoichiometry (e.g., 90% SiO2 implicates opalline silica). If Spirit had cached a set of representative samples and if those samples were returned to the Earth for laboratory analysis, what value is added by Mars Sample return (MSR) over and above the mineralogical and chemical data provided by MER?

Morris, Richard V.↗

Multi-modal characterization of the B2 phase in the Ta-Re binary system

The energy and transportation industries demand materials that retain their mechanical property at high temperatures. Refractory complex concentrated alloys (RCCAs) with a BCC + B2 microstructure offer a potential solution, where maintaining the high temperature mechanical properties can be achieved by precipitation strengthening. This depends on the B2 phase in RCCAs being thermodynamically stable with a high solvus temperature. Recently, we predicted the high temperature stability of the B2 structure in the Ta-Re binary system, using density functional theory. Here, in this study, we provide experimental evidence for the existence of this phase for the first time, using a Ta 65 Re 35 alloy. Despite Ta-Re binary phase diagrams predicting a single-phase BCC microstructure for Ta 65 Re 35 , we show that a high Z nanoscale secondary phase appears after heat treatment at 1550 °C and 1100 °C. Scanning transmission electron microscopy (STEM) revealed that this phase has a cubic structure and is equiatomic TaRe though B2 superlattice reflections were absent in fast Fourier transforms (FFT) and diffraction patterns (DPs). DP simulations indicate that the B2 TaRe superlattice reflections are up to two orders of magnitude weaker than their fundamental reflections, making their detection challenging via electron microscopy. Neutron diffraction confirmed the second phase had a B2 structure. This study identified a previously unobserved high temperature stable B2 phase in the Ta-Re system, enabling the development of new high temperature BCC + B2 RCCAs.

36 MATERIALS SCIENCE↗

Thermodynamics-guided alloy and process design for additive manufacturing

In conventional processing, metals go through multiple manufacturing steps including casting, plastic deformation, and heat treatment to achieve the desired property. In additive manufacturing (AM) the same target must be reached in one fabrication process, involving solidification and cyclic remelting. The thermodynamic and kinetic differences between the solid and liquid phases lead to constitutional undercooling, local variations in the solidification interval, and unexpected precipitation of secondary phases. These features may cause many undesired defects, one of which is the so-called hot cracking. The response of the thermodynamic and kinetic nature of these phenomena to high cooling rates provides access to the knowledge-based and tailored design of alloys for AM. Here, we illustrate such an approach by solving the hot cracking problem, using the commercially important IN738LC superalloy as a model material. The same approach could also be applied to adapt other hot-cracking susceptible alloy systems for AM.

36 MATERIALS SCIENCE↗

Effect of OH content on phase separation behavior of soda-silica glasses

The kinetics of phase separation in a gel and ordinary soda-silica glass are followed by use of small angle X-ray scattering. Also, the influence of OH on the phase separation behavior is studied. It is found that OH accelerates the growth of the secondary phase, and that gel and ordinary glasses of similar composition and OH concentration exhibit similar phase separation characteristics.

Neilson, G. F.↗

Understanding magnetic phase coexistence in Ru 2 Mn 1-x Fe x Sn Heusler alloys: A neutron scattering, thermodynamic, and phenomenological analysis

The random substitutional solid solution between the antiferromagnetic (AFM) full-Heusler alloy Ru 2 MnSn and the ferromagnetic (FM) full-Heusler alloy Ru 2 FeSn provides a rare opportunity to study FM-AFM phase competition in a near-lattice-matched, cubic system, with full solubility. At intermediate x in Ru 2 Mn 1-x Fe x Sn this system displays suppressed magnetic ordering temperatures, spatially coexisting FM and AFM order, and strong coercivity enhancement, despite rigorous chemical homogeneity. Here, we construct the most detailed temperature- and x-dependent understanding of the magnetic phase competition and coexistence in this system to date, combining wide-temperature-range neutron diffraction and small-angle neutron scattering with magnetometry and specific heat measurements on thoroughly characterized polycrystals. A complete magnetic phase diagram is generated, showing FM-AFM coexistence between x ≈ 0.30 and x ≈ 0.70. Furthermore, important insight is gained from the extracted length scales for magnetic phase coexistence (25–100 nm), the relative magnetic volume fractions and ordering temperatures, and remarkable x-dependent trends in magnetic and electronic contributions to specific heat. An unusual feature in the magnetic phase diagram (an intermediate FM phase) is also shown to arise from an extrinsic effect related to a minor Ru-rich secondary phase. The established magnetic phase diagram is then discussed with the aid of phenomenological modeling, clarifying the nature of the mesoscale phase coexistence with respect to the understanding of disordered Heisenberg models.

36 MATERIALS SCIENCE↗

Phase Equilibria and Thermochemistry of Advanced Fuels: Modeling Burnup Behavior (Final Report)

Achieving the goal of developing advanced fuel concepts that meet the DOE objectives of being robust, demonstrating high performance, and are more tolerant of accident conditions than current fuel systems will require a thorough understanding of the thermophysical and thermochemical properties of the constituent materials. Non-oxide fuel systems are being explored under the Advanced Fuels Program that hold significant promise for improved performance and accident tolerance, including the uranium silicide-based system considered in the current work. Prospective cladding materials currently considered that contribute to improved accident tolerance include silicon carbide composites and ferritic alloys (Fe-Cr-Al base compositions). Thus, the effort developed thermochemical models and values, supported with targeted experiments, to evaluate the ferritic alloy and silicon carbide composite cladding systems in contrast to current zirconium alloy cladding. The developed detailed understanding will serve to aid in relatively early screening of candidate systems to avoid wasted effort, guide development of new fuel forms, and to provide a basis for predicting and modeling fuel performance. Major deliverables for the project included: Thermochemical assessment and models of phases in the U-Si and U-Si-N systems; thermochemical evaluation supported by experimental measurements of fuel-cladding interactions of silicide fuel with baseline zirconium, ceramic composite, and ferritic alloy cladding; thermochemical assessment and models of phases supported by experimental measurements for silicide fuel with key fission products provided in a dataset and reported in refereed publications. Within the project a significantly refined U-Si phase diagram was developed and reported that now includes homogeneity ranges for key phases, such at the U 3 Si 2 proposed fuel phase, and settles issues with regard to uncertainty in the stability of some phases. Computational efforts together with key experiments has determined phase formation in interactions between U 3 Si 2 and Zircaloy-4 cladding material, a ferritic FeCrAlY alloy of interest as an advanced cladding material, and silicon carbide, also of interest as a fiber-reinforced composite cladding. As expected, very significant reactions occur between U3Si2 and Zircaloy-4, with much less interaction at higher temperatures for the ferritic alloy, and finally interactions with SiC only in the region of contact. A potentially major issue is the stability of U 3 Si 2 fuel that has undergone significant burnup. The result is the loss of the uranium metal, liberating silicon, and the formation of concomitant fission product elements that either dissolve in the U 3 Si 2 phase or form independent, and possibly silicide phases. A combination of experimental determinations of phase formation of U 3 Si 2 reacted with representative fission products yttrium, gadolinium, cerium, zirconium, and molybdenum and first principles calculations has helped understand the fuel chemistry. The behavior of the U 3 Si 2 phase and the partitioning of silicon to possible fission product phases with burnup was thus determined, with significant dissolution in U 3 Si 2 of cerium, gadolinium, zirconium, and plutonium predicted along with independent phase formation of a U-Mo-Si ternary phase, yttrium silicide, and elemental selenium. It can be concluded that at significant burnup there will be a very minor amount of the U 3 Si 2 fuel phase that will decompose to a lower silicide or a uranium alloy as silicon preferentially forms a secondary phase.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Predicting the Phase Stability of Multicomponent High-Entropy Compounds

A generic method to estimate the relative feasibility of formation of high-entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multicomponent, AO, oxides were evaluated. These were constructed from five cation combinations chosen from A = {Ca, Co, Cu, Fe, Mg, Mn, Ni, Zn}. Candidates for multicomponent oxides are predicted from descriptors related to the enthalpy and configurational entropy obtained from the mixing enthalpies of two-component oxides. The utility of this approach is evaluated by comparing the predicted combinations with the experimentally realized entropy-stabilized oxide, (MgCoCuNiZn)O. In the second step, Monte Carlo simulations are utilized to investigate the phase composition and local ionic segregation as a function of temperature. This approach allows for the evaluation of potential secondary phases, thereby making realistic predictions of novel multicomponent compounds that can be synthesized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗