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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Multi–Modular Design of Stable Pore–Space–Partitioned Metal–Organic Frameworks for Gas Separation Applications

Pore space partition (PSP) is an effective materials design method for developing high-performance small-pore materials for storage and separation of gas molecules. The continued success of PSP depends on broad availability and judicious choice of pore-partition ligands and better understanding of each structural module on stability and sorption properties. Here, by using substructural bioisosteric strategy (sub-BIS), a dramatic expansion of pore-partitioned materials is targeted by using ditopic dipyridyl ligands with non-aromatic cores or extenders, as well as by expanding heterometallic clusters to uncommon nickel–vanadium and nickel–indium clusters rarely known before in porous materials. The dual-module iterative refinement of pore-partition ligands and trimers leads to remarkable enhancement of chemical stability and porosity. Here a family of 23 pore-partitioned materials synthesized from five pore-partition ligands and seven types of trimeric clusters is reported. New materials with such compositionally and structurally diverse framework modules reveal key factors that dictate stability, porosity, and gas separation properties. Among these, materials based on heterometallic vanadium–nickel trimeric clusters give rise to the highest long-term hydrolytic stability and remarkable uptake capacity for CO 2 , C 2 H 2 /C 2 H 4 /C 2 H 6 , and C 3 H 6 /C 3 H 8 hydrocarbon gases. Here, the breakthrough experiment shows the potential application of new materials for separating gas mixtures such as C 2 H 2 /CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Lithium-ion hopping weakens thermal stability of LiPF 6 carbonate electrolytes

Lithium hexafluorophosphate (LiPF 6 )-based carbonate electrolytes are widely used in commercial lithium-ion batteries (LIBs), but their thermal instability limits the cycle life and safety of LIBs at elevated temperatures. Few studies have yielded insight into the initial PF 6 — decomposition reaction that promotes thermal instability of LiPF6-based electrolytes. Here, we find that lithium-ion hopping assisted by the overall reorientational motion of propylene carbonate molecules facilitates PF 6 — decomposition at elevated temperatures in 1 M LiPF 6 /propylene carbonate electrolyte. Further, we demonstrate that urea additives, by preventing lithium-ion hopping, suppress the initial LiPF 6 decomposition reaction and enhance the thermal stability of the electrolyte. LIB cell tests with LiNi 0.6 Mn 0.2 Co 0.2 O 2 ||Li 4 Ti 5 O 12 show improved LIB performance at elevated temperatures with the thermally stabilized electrolyte. This study provides key insights into the design of thermally stable LiPF 6 -based carbonate electrolytes for improving the cycle life, calendar life, and safety of LIBs in elevated-temperature applications.

25 ENERGY STORAGE↗
DOE OSTI2025

Enhancing Metal‐Support Interactions of Ru Catalysts via Relaxation of Oxygen Vacancies for Hydrogen Production

The stability of Ru-based catalysts under harsh electrochemical conditions is a critical challenge limiting their practical application in energy conversion systems. In this study, Ru catalysts supported on ZrO 2-x , CeO 2-x , and ZrCeO 2-x are synthesized via pyrolysis of metal-organic frameworks (MOFs) and systematically evaluated to elucidate the role of support interactions on catalytic performance and durability. Advanced characterization techniques, including HR-TEM, XRD, XPS, and EXAFS, revealed that Ru-ZrCeO 2-x exhibited superior structural stability compared to Ru-ZrO 2-x and Ru-CeO 2-x , particularly under high-potential sweep (HPS) conditions. The incorporation of Ce into ZrO 2-x is shown to stabilize oxygen vacancies and enhance the interaction between Ru catalyst and the support, thereby mitigating catalyst degradation. Density functional theory (DFT) calculations further confirmed that Ce doping decreases formation energy of the oxygen vacancy, providing a thermodynamically favorable environment for Ru stabilization. This work demonstrates the promise of ZrCeO 2-x as a robust support material for Ru-based catalysts, advancing their potential for durable and efficient energy applications.

hydrogen evolution reaction↗
DOE OSTI2020

Stabilizing Zinc Anode Reactions by Polyethylene Oxide Polymer in Mild Aqueous Electrolytes

Abstract Zn dendrites growth and poor cycling stability are significant challenges for rechargeable aqueous Zn batteries. Zn metal deposition‐dissolution in aqueous electrolytes is typically determined by Zn anode–electrolyte interfaces. In this work, the role of a long‐chain polyethylene oxide (PEO) polymer as a multifunctional electrolyte additive in stabilizing Zn metal anodes is reported. PEO molecules suppress Zn 2+ ion transfer kinetics and regulate Zn 2+ ion concentration in the vicinity of Zn anodes through interactions between ether groups of PEO and Zn 2+ ions. The suppressed Zn 2+ ion transfer kinetics and homogeneous Zn 2+ ion distribution at the interface promotes dendrite‐free homogeneous Zn deposition. In addition, electrochemically inert PEO molecules adsorbed onto Zn anodes can protect the anode surfaces from H 2 generation and, thereby, enhance their electrochemical stability. Stable cycling over 3000 h and high reversibility (Coulombic efficiency > 99.5%) of Zn anodes is demonstrated in 1 m ZnSO 4 electrolyte with 0.5 wt% PEO. This finding provides helpful insights into the mechanism of Zn metal anodes stabilization by low‐cost multifunctional polymer electrolyte additives that stabilize interfacial reactions.

Jin, Yan↗
DOE OSTI2020

Toward a high-voltage fast-charging pouch cell with TiO 2 cathode coating and enhanced battery safety

Nickel-rich layered lithium transition metal oxides, LiNi x Co y Mn 1-x-y O 2 , are key cathode materials for high-energy lithium-ion batteries owing to their high specific capacity. However, the commercial deployment of nickel-rich oxides has been hampered by their poor thermostability and insufficient cycle life. In this work full batteries with uncoated and TiO 2 -coated LiNi 0.5 Co 0.2 Mn 0.3 O 2 cathodes and graphite anodes are compared in terms of electrochemical performance and safety behavior. The battery using a TiO 2 -coated LiNi 0.5 Co 0.2 Mn 0.3 O 2 cathode exhibited better cyclic performance at high cutoff voltage. Electrochemical impedance spectroscopy analysis indicated that the TiO 2 -coated LiNi 0.5 Co 0.2 Mn 0.3 O 2 cathode gave the battery a more stable charge transfer resistance. Transmission electron microscopy demonstrated that TiO 2 coating reduced accumulation of the cathode electrolyte interface layer on the particle surface. Time-of-flight secondary ion mass spectrometry demonstrated that TiO 2 coating markedly enhanced the interface stability of the cathode particle and protected the particle from serious etching by the electrolyte. Accelerating rate calorimetry revealed that the trigger temperature of thermal runaway for the battery using TiO 2 -coated LiNi 0.5 Co 0.2 Mn 0.3 O 2 as cathode material was 257 °C, which was higher than that of the battery with the uncoated LiNi 0.5 Co 0.2 Mn 0.3 O 2 cathode (251 °C). In situ X-ray diffraction during heating demonstrated that this enhanced safety can be attributed to the suppressed phase evolution of the coated cathode material.

25 ENERGY STORAGE↗
DOE OSTI2022

Multi-principal element grain boundaries: Stabilizing nanocrystalline grains with thick amorphous complexions

Amorphous complexions have recently been demonstrated to simultaneously enhance the ductility and stability of certain nanocrystalline alloys. In this study, three quinary alloys (Cu–Zr–Hf–Mo–Nb, Cu–Zr–Hf–Nb–Ti, and Cu–Zr–Hf–Mo–W) are studied to test the hypothesis that increasing the chemical complexity of the grain boundaries will result in thicker amorphous complexions and further stabilize a nanocrystalline microstructure. Significant boundary segregation of Zr, Nb, and Ti is observed in the Cu–Zr–Hf–Nb–Ti alloy, which creates a quaternary interfacial composition that limits average grain size to 63 nm even after 1 week at ~ 97% of the melting temperature. This high level of thermal stability is attributed to the complex grain boundary chemistry and amorphous structure resulting from multi-component segregation. Furthermore, high-resolution transmission electron microscopy reveals that the increased chemical complexity of the grain boundary region in the Cu–Zr–Hf–Nb–Ti alloy results in an average amorphous complexion thickness of 2.44 nm, approximately 44% and 32% thicker than amorphous complexions previously observed in Cu–Zr and Cu–Zr–Hf alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the Crystallization Kinetics of 2D Perovskites with Sandwich-Type Structure for High-Performance Photovoltaics

2D perovskite solar cells with high stability and high efficiency have attracted significant attention. A systematical static and dynamic structure investigation is carried out to show the details of 2D morphology evolution. A dual additive approach is used, where the synergy between an alkali metal cation and a polar solvent leads to high-quality 2D perovskite films with sandwich-type structures and vertical phase segregation. Such novel structure can induce high-quality 2D slab growth and reduce internal and surface defects, resulting in a high device efficiency of 16.48% with enhanced continuous illumination stability and improved moisture (55-60%) and thermal (85°C) tolerances. Transient absorption spectra reveal the carrier migration from low n to high n species with different kinetics. An [PbI 6 ] 4- octagon coalescence transformation mechanism coupled with metal and organic cations wrapped is proposed. By solvent vapor annealing, a recrystallization and reorientation of the 2D perovskite slabs occurs to form an ideal structure with improved device performance and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Metal–Nitrogen–Carbon Cluster–Decorated Titanium Carbide is a Durable and Inexpensive Oxygen Reduction Reaction Electrocatalyst

Clusters of nitrogen- and carbon-coordinated transition metals dispersed in a carbon matrix (e. g., Fe-N-C) have emerged as an inexpensive class of electrocatalysts for the oxygen reduction reaction (ORR). In this work, it was shown that optimizing the interaction between the nitrogen-coordinated transition metal clusters embedded in a more stable and corrosion-resistant carbide matrix yielded an ORR electrocatalyst with enhanced activity and stability compared to Fe-N-C catalysts. Utilizing first-principles calculations, an electrostatics-based descriptor of catalytic activity was identified, and nitrogen-coordinated iron (FeN 4 ) clusters embedded in a TiC matrix were predicted to be an efficient platinum-group metal (PGM)-free ORR electrocatalyst. Guided by theory, selected catalyst formulations were synthesized, and it was demonstrated that the experimentally observed trends in activity fell exactly in line with the descriptor-derived theoretical predictions. The Fe-N-TiC catalyst exhibited enhanced activity (20 %) and durability (3.5-fold improvement) compared to a traditional Fe-N-C catalyst. It was posited that the electrostatics-based descriptor provides a powerful platform for the design of active and stable PGM-free electrocatalysts and heterogenous single-atom catalysts for other electrochemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Experimental Studies of the Interaction Between a Parallel Shear Flow and a Directionally-Solidifying Front

It has long been recognized that flow in the melt can have a profound influence on the dynamics of a solidifying interface and hence the quality of the solid material. In particular, flow affects the heat and mass transfer, and causes spatial and temporal variations in the flow and melt composition. This results in a crystal with nonuniform physical properties. Flow can be generated by buoyancy, expansion or contraction upon phase change, and thermo-soluto capillary effects. In general, these flows can not be avoided and can have an adverse effect on the stability of the crystal structures. This motivates crystal growth experiments in a microgravity environment, where buoyancy-driven convection is significantly suppressed. However, transient accelerations (g-jitter) caused by the acceleration of the spacecraft can affect the melt, while convection generated from the effects other than buoyancy remain important. Rather than bemoan the presence of convection as a source of interfacial instability, Hurle in the 1960s suggested that flow in the melt, either forced or natural convection, might be used to stabilize the interface. Delves considered the imposition of both a parabolic velocity profile and a Blasius boundary layer flow over the interface. He concluded that fast stirring could stabilize the interface to perturbations whose wave vector is in the direction of the fluid velocity. Forth and Wheeler considered the effect of the asymptotic suction boundary layer profile. They showed that the effect of the shear flow was to generate travelling waves parallel to the flow with a speed proportional to the Reynolds number. There have been few quantitative, experimental works reporting on the coupling effect of fluid flow and morphological instabilities. Huang studied plane Couette flow over cells and dendrites. It was found that this flow could greatly enhance the planar stability and even induce the cell-planar transition. A rotating impeller was buried inside the sample cell, driven by an outside rotating magnet, in order to generate the flow. However, it appears that this was not a well-controlled flow and may also have been unsteady. In the present experimental study, we want to study how a forced parallel shear flow in a Hele-Shaw cell interacts with the directionally solidifying crystal interface. The comparison of experimental data show that the parallel shear flow in a Hele-Shaw cell has a strong stabilizing effect on the planar interface by damping the existing initial perturbations. The flow also shows a stabilizing effect on the cellular interface by slightly reducing the exponential growth rate of cells. The left-right symmetry of cells is broken by the flow with cells tilting toward the incoming flow direction. The tilting angle increases with the velocity ratio. The experimental results are explained through the parallel flow effect on lateral solute transport. The phenomenon of cells tilting against the flow is consistent with the numerical result of Dantzig and Chao.

Zhang, Meng↗
DOE OSTI2025

Local Cation-Ordered Superlattice Stabilizing Ni-Rich Single-Crystalline Cathodes

Ni-rich single-crystalline cathodes are pivotal for advancing lithium-ion battery technology due to their high energy density and mechanical stability. However, Ni-rich single-crystalline particles face intrinsic structural heterogeneity due to excessively high sintering temperature required to shape micron-sized morphologies─typically over 150 °C above the polycrystalline optimum, leading to rapid electrochemical decay and unsatisfied rate performance that hinder their practical application. Here, in this work, we propose a lithium-deficient presintering strategy to synthesize cation-ordered single-crystalline LiNi 0.83 Co 0.12 Mn 0.05 O 2 (S-NCM83), effectively minimizing lattice chemical heterogeneity and defect formation. The resulting cation-ordered percolation network enhances the structural stability of the bulk, reduces the energy barrier for Li + migration, and stabilizes Li + diffusion pathways. Consequently, S-NCM83 demonstrates significantly improved cycling stability across various operating temperatures and achieves exceptional rate performance, delivering 206 mAh g –1 at 0.1 C and 170 mAh g –1 at 5 C, without requiring surface coatings or doping. This work introduces a universal strategy to address the long-standing structural instability issues in single-crystalline cathodes, paving the way for simplified and scalable approaches to long-life and high-energy lithium-ion batteries.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Case Studies of Fatigue Life Improvement Using Low Plasticity Burnishing in Gas Turbine Engine Applications

Surface enhancement technologies such as shot peening, laser shock peening (LSP), and low plasticity burnishing (LPB) can provide substantial fatigue life improvement. However, to be effective, the compressive residual stresses that increase fatigue strength must be retained in service. For successful integration into turbine design, the process must be affordable and compatible with the manufacturing environment. LPB provides thermally stable compression of comparable magnitude and even greater depth than other methods, and can be performed in conventional machine shop environments on CNC machine tools. LPB provides a means to extend the fatigue lives of both new and legacy aircraft engines and ground-based turbines. Improving fatigue performance by introducing deep stable layers of compressive residual stress avoids the generally cost prohibitive alternative of modifying either material or design. The X-ray diffraction based background studies of thermal and mechanical stability of surface enhancement techniques are briefly reviewed, demonstrating the importance of minimizing cold work. The LPB process, tooling, and control systems are described. An overview of current research programs conducted for engine OEMs and the military to apply LPB to a variety of engine and aging aircraft components are presented. Fatigue performance and residual stress data developed to date for several case studies are presented including: * The effect of LPB on the fatigue performance of the nickel based super alloy IN718, showing fatigue benefit of thermal stability at engine temperatures. * An order of magnitude improvement in damage tolerance of LPB processed Ti-6-4 fan blade leading edges. * Elimination of the fretting fatigue debit for Ti-6-4 with prior LPB. * Corrosion fatigue mitigation with LPB in Carpenter 450 steel. *Damage tolerance improvement in 17-4PH steel. Where appropriate, the performance of LPB is compared to conventional shot peening after exposure to engine operating temperatures.

Prevey, Paul S.↗
DOE OSTI2024

T-Type Modular DC Circuit Breaker (T-Breaker) for Future DC Networks

The developed T-Type Modular DC Circuit Breaker (T-Breaker) technology offers an all-in-one solution to challenges in DC networks. This includes swift fault detection and protection, power transient stability, and power quality improvement, achieved through the utilization of wide bandgap (WBG) power semiconductors and energy storage devices. The T-Breaker not only facilitates rapid fault current detection and interruption but also implements fault current limiting through active insertion of storage devices or by operating WBG devices in the saturation region. Additionally, with the assistance of energy storage devices, potential overvoltage issues on power devices induced by control signal misalignment can be mitigated. The T-Breaker can be regulated to perform shunt current injection/absorption using the vertical arm and series voltage insertion via the horizontal arm, thereby enhancing DC system stability during voltage or load power fluctuation transients. The OSU team and Raytheon team actively worked together on designing, fabricating, assembling, and testing of two T-Breaker prototypes. The first prototype is rated at 1 kV, 500 A with half-bridge (unipolar) structure to validate the T-Breaker concept. The second prototype is rated at 20 kV, 50 A with full-bridge (bipolar) topology which can reach an efficiency of 99.977%, realize a power density of 60.2 MW/m3, and eliminate the 500-A fault current with a fault response time of around 20 µs. The prototypes show great feasibility of adopting this technology in multiple applications including electrified aircraft, super charging stations, data centers, etc.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

One-Step Facile Synthesis of High-Activity Nitrogen-Doped PtNiN Oxygen Reduction Catalyst

PtM alloy electrocatalysts (M = Fe, Co, Ni) have been the subject of many investigations aimed at increasing their attractive properties, in particular oxygen reduction reaction (ORR) activity, while reducing total platinum-group-metal content and improving durability. Despite some success, these catalysts still have relatively high Pt content and lack the necessary durability as M metals leach out from the alloys during potential cycling. Previously, we synthesized nitrogen (N)-doped PtMN/C catalysts consisting of thin Pt shells on M nitride cores by a two-step method, which showed higher ORR activity and stability than their PtM counterparts. In the present work, we developed a facile one-step synthesis method, which comprises a single thermal annealing process of the N-doped PtNiN/C alloy. The ORR performance of the one-step synthesized PtNiN/C catalyst is much higher than that of the two-step synthesized PtNiN/C, as revealed by rotating disk electrode measurements. Membrane electrode assembly fuel cell testing demonstrated superb durability and high activity. Formation of Pt monolayer shells on the nitrided (Pt x Ni 1-x ) 4 N cores was confirmed by in situ X-ray absorption spectroscopy. The origins of the enhanced activity and stability of the one-step synthesized PtNiN/C catalyst are elucidated based on density functional theory calculations together with the experimental results.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic–inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic–inorganic halide perovskites using first-principles density functional theory. We show that the energy stability of engineered perovskite heterostructures is significantly enhanced. The heterostructures with improved stability also show excellent transport properties similar to their bulk counterparts. Furthermore, these layered chemistries demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermally stable and self-healable lignin-based polyester

The increased use of plastics and the associated environmental impact has catalyzed research on the development of bio-derived polymers. Bio-based polyesters have gained increased attention due to the abundance of their starting materials and ease of processing. Lignin is naturally occurring in biomass with rich carbon content, whose functionality and rigidity make it an ideal bio-derived candidate for bio-based polyesters. Herein, a lignin-based polyester with good thermal stability and self-repairability was synthesized from carboxylated lignin and epoxidized soybean oil. The synthesized lignin/epoxidized soybean oil (ESO) vitrimer was brittle such that its mechanical performance could not be recorded. However, when polyethylene glycol (PEG) was incorporated as a plasticizer, polymer samples exhibited acceptable ductility. From thermomechanical analysis of the synthesized polyesters, the plasticizer did not impair thermal stability of polymers, but greatly enhanced mechanical properties. Notably, all samples exhibited stability at high temperatures, and good glass transition temperatures (51.0 ± 0.9–78.0 ± 1.2 °C). The highest tensile strength (3.983 ± 0.1 MPa) and storage modulus (1463.67 ± 12.6 MPa) were recorded for the polyester containing 6 % w/w PEG. Moreover, the polymer samples exhibited self-healing capability at 180 °C. This work expands on valorization of lignin through the synthesis of bio-derived materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mg and Al-induced phase transformation and stabilization of Ga 2 O 3 -based $\gamma$-phase spinels

Ga 2 O 3 films were deposited on (100) MgAl 2 O 4 spinel substrates at 550, 650, 750, and 850 °C using metal-organic chemical vapor deposition and investigated using x-ray diffraction and transmission electron microscopy. A phase-pure γ-Ga 2 O 3 -based material having an inverse spinel structure was formed at 850 °C; a mixture of the γ-phase and β-Ga 2 O 3 was detected in films grown at 750 °C. Only β-Ga 2 O 3 was determined in the films deposited at 650 and 550 °C. A β- to γ-phase transition occurred from the substrate/film interface during growth at 750 °C. The growth and stabilization of the γ-phase at the outset of film growth at 850 °C was affected by the substantial Mg and Al chemical interdiffusion from the MgAl 2 O 4 substrate observed in the energy-dispersive x-ray spectrum. Further, atomic-scale investigations via scanning transmission electron microscopy of the films grown at 750 and 850 °C revealed a strong tetrahedral site preference for Ga and an octahedral site preference for Mg and Al. It is postulated that the occupation of these atoms in these particular sites drives the β-Ga 2 O 3 to γ-phase transition and markedly enhances the thermal stability of the latter phase at elevated temperatures.

42 ENGINEERING↗
DOE OSTI2023

Stabilizing a Li–Mn–O Cathode by Blocking Lattice O Migration through a Nanoscale Phase Complex

Among all intercalation cathodes for Li-ion batteries, Li–Mn–O layered oxides offer the highest initial energy density at the lowest cost, due to the joint contribution from cationic and anionic redox chemistry. However, the poor cycling capability, resulting from the continuous lattice O loss at high potentials (>4.5 V), hinders practical applications. Herein, we employed phase complex engineering to obtain a new Li–Mn–O nanohybrid cathode featuring the uniform and coherent integration of layered nanodomains and spinel nanodomains. The combination of DFT calculations, synchrotron-based transmission X-ray microscopy, in situ differential electrochemical mass spectrometry, in situ synchrotron XRD, and electrochemical tests demonstrated that the O migration path in layered nanodomains was blocked by the neighboring spinel nanodomains with a higher oxygen vacancy migration energy, thus effectively suppressing the irreversible lattice O loss at high potentials and enhancing the cycling stability in both capacity and average voltage. Finally, the strategy is experimentally demonstrated to be effective and it leads to a new path for developing stable high-energy-density cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Phase stability and coercivity in La 2 Fe 14 B magnet

Critical rare-earth free La 2 Fe 14 B (2:14:1) has the potential to be a gap permanent magnet. However, La 2 Fe 14 B decomposes into La, α-Fe, and La 4 Fe 4 phases below 1067 K. The phase stability and coercivity have been studied in La 2 Fe 14 B magnet using first principles DFT (density functional theory) calculation and micromagnetic simulation. For a perfect La 2 Fe 14 B cube (edge length of 256 nm) without any structural defects and soft magnetic secondary phases, the coercivity (8.5 kOe) is reduced to ~40% of its magnetocrystalline anisotropy field ( H A = 20 kOe). Further, the coercivity sharply reduces to 3.2 kOe upon forming a thin layer (2 nm) of α-Fe on the surface of the La 2 Fe 14 B cube particle. The DFT calculations indicate that a partial replacement of La by other rare-earth (RE) elements can enhance the structural stability of 2:14:1. The gains in cohesive energy are 0.75, 0.10, and 0.33 eV per formula unit in (La 0.5 RE 0.5 ) 2 Fe 14 B with RE = Ce, Pr, and Nd, respectively. Stabilizing the 2:14:1 structure and mitigating the formation of soft magnetic structural defects or impurity phases such as α-Fe is necessary to develop La 2 Fe 14 B based magnet, which can be moderately achieved via partial substitution of La by other rare earth elements such as Ce, Pr, and Nd.

36 MATERIALS SCIENCE↗