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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hybrid Electrochemical Hydrogen/Metal Hydride Compressor (Final Technical Report)

Various alternatives to traditional mechanical compressor systems have been considered, including MHC and EHC. Both MHCs and EHCs are solid-state systems that have no moving parts other than valves. Both are quiet and have low maintenance requirements. However, strength and material issues as well as water and heat management issues have challenged EHCs, especially, when operated at very high pressures. Similarly, low efficiency, especially, when staging is required to attain high, pressure ratios, has challenged MHCs and has made them too complex and expensive. Material degradation, due to hydrogen impurity effects, has also created issues for MHCs. One novel alternative evaluated here is to combine EHC and MHC technologies in a way to maximize their advantages and to minimize each of their challenges to improve the overall systems performance on a path to meet or exceed current DOE targets. A hybrid EH/MH compressor takes advantage of lower maintenance and operating costs as well as increased reliability associated with both the MHC and EHC technologies over traditional mechanical compressors. Neither the MHC nor the EHC have any moving parts other than valves. The hybrid system also takes advantage of the higher efficiency and lower cost of the EHC by operating at lower delivery pressures combined with the robust and simple operation of a single-stage, MH compressor at higher pressures. Both MHC and EHC technologies are scalable and can be used for a variety of hydrogen compression and delivery applications.

08 HYDROGEN↗
DOE OSTI2021

Probing the Damage Zone at Parkfield

Rocks are heterogeneous materials that exhibit nonlinear elastic (anelastic) behavior at scales ranging from the laboratory to Earth. In the laboratory, typical, complex relationships exist between stress and strain that include hysteresis, finite relaxation times, strain rate, and history dependence. These behaviors are linked to important characteristics such as stress, porosity, permeability, material integrity, and material failure. In this work, we adopted a “pump-probe” type experiment common in laboratory studies, using solid earth tides as the low-frequency pump and empirical Green's function as the high-frequency probe. By probing the velocity at different points in the pump cycle, we constrained important information about the strain-modulus relationship. Near the San Andreas Fault, we observed strongly nonlinear elastic behavior that characterizes the damage zone. We also constrained important aspects of hysteretic behavior that are related to damage properties and possibly pore pressure. Away from the fault, the nonlinear behavior is diminished.

58 GEOSCIENCES↗
DOE OSTI2025

Complex Dependence of Calcite Crack Kinetics on Salinity: The Role of DLVO and Hydration Forces

Abstract Subcritical crack growth (SCG) plays an important role in many geological processes such as delayed earth rupture and rock weathering. The complex dependency of SCG on the in‐crack fluid chemistry, however, is still poorly understood. In this study, we utilize the newly developed surface force‐based fracture theory (SFFT) to elucidate the relative contributions of surface forces and solute transport to the crack growth kinetics of calcite in NaCl solutions. Expanding on Barenblatt's cohesive crack model, SFFT introduces an effective stress intensity at the crack tip that encompasses all the relevant intermolecular forces across the crack in addition to the external far‐field stresses. The nonlinear system of equations portraying the crack opening profile, the solute distribution in a propagating crack, and the crack growth velocity are numerically solved via an implicit scheme. After carefully calibrating the model for calcite‐water systems, the SFFT is used to predict the SCG response of calcite at different NaCl concentrations, based on various hypotheses. These predictions are then compared to existing SCG data from the literature. We demonstrate that the experimentally observed variation of SCG rate with NaCl concentration cannot be explained solely by DLVO forces (electrostatic and Van der Waals interactions). This can be remediated by introducing an exponentially decaying hydration force with a nonlinear, nonmonotonic dependence on NaCl concentration. Furthermore, we demonstrate that accounting for both diffusive and advective transport of ions is important in explaining the absence of a stage‐II SCG response for calcite in electrolyte solutions. Plain Language Summary Subcritical crack growth (SCG) refers to the slow propagation of cracks in materials under a stress below the threshold for catastrophic failure. SCG is a key process in many geological events, for example, delayed earth ruptures and rock weathering. New initiatives such as underground CO 2 and H 2 storage in carbonate reservoirs further call for better understanding of SCG in carbonate minerals subjected to varying fluid chemistry. This study examines the SCG of calcite, a key mineral found in carbonate rocks, intergranular cement in sandstones, and filling material in mineral veins and faults, determining their deformation and strength. A mathematical model is developed to describe how the crack opens and propagates, how solutes (like salts) distribute within the crack, and how the crack surfaces interact with each other. We used the model to predict calcite SCG in water at different salt concentrations and compared it with experimental data. Our results revealed that the hydration force is the dominating factor in determining the complex, non‐linear dependency of SCG on salinity. We also found that both the movement of ions by diffusion and by bulk water flow are crucial for explaining the SCG rates, especially when the cracks grow quickly. Key Points Surface Force‐Based Fracture Theory predicts the complex subcritical crack growth patterns of calcite crystals immersed in NaCl solutions Results highlight the dominant role of hydration forces in altering the fracture behavior of calcite compared to VdW and electric double‐layer forces Advective solute transport explains the absence of stages‐II and ‐III subcritical crack growth responses in solid‐liquid systems

DLVO↗
DOE OSTI2021

Photo-exfoliation of MoS 2 quantum dots from nanosheets: an in-situ transmission electron microscopy study

Fabrication of transition metal dichalcogenide (TMD) quantum dots (QDs) is complex and requires submerging of powders in binary solvents and the constant tuning of wavelength and pulsed frequency of light to achieve a desired reaction. Here,iInstead of liquid state photoexfoliation, we utilize infrared laser irradiation of free-standing MoS 2 flakes in transmission electron microscope (TEM) to achieve solid-state multi-level photoexfoliation of QDs. By investigating the steps involved in photochemical reaction between the surface of MoS 2 and the laser beam, we gain insight into each step of the photoexfoliation mechanism and observe high yield production of QDs, led by an inhomogeneous crystalline size distribution. Additionally, by using a laser with a lower energy than the indirect optical transition of bulk MoS 2 , we conclude that the underlying phenomena behind the photoexfoliation is from multi-photon absorption achieved at high optical outputs from the laser source. These findings provide an environmentally friendly synthesis method to fabricate QDs for potential applications in biomedicine, optoelectronics, and fluorescence sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN

High-pressure neutron powder diffraction data from PbNCN were collected on the high-pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two-dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid-state cyanamides/carbodiimides. The bulk modulus B 0 = 25.1 (15) GPa and its derivative B ′ 0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN 2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.

Meinerzhagen, Yannick↗
NASA NTRS1981

The Lewis Chemical Equilibrium Program with parametric study capability

The program was developed to determine chemical equilibrium in complex systems. Using a free energy minimization technique, the program permits calculations such as: chemical equilibrium for assigned thermodynamic states; theoretical rocket performance for both equilibrium and frozen compositions during expansion; incident and reflected shock properties; and Chapman-Jouget detonation properties. It is shown that the same program can handle solid coal in an entrained flow coal gasification problem.

Sevigny, R.↗
NASA NTRS1982

Visual and infrared observations of the distant Comets P/Stephan-Oterma /1980g/, Panther /1980u/, and Bowell /1980b/

The paper reports combined visual imagery and spectroscopy, near-infrared spectroscopy, and broadband infrared photometry of comets P/Stephan-Oterma (1980g), Bowell (1980b), and Panther (1980u) at intermediate heliocentric distances. The visual data indicate the existence of solid grains in extended halos around the nuclei of the three comets. Broadband near-infrared and thermal infrared measurements of Comet Panther suggest the presence of 2-4-micron-radius particles in the coma which most likely contain molecules incorporating the N-H bond, but which are more complex and less volatile than NH3. Such molecules can be produced in the grains by cosmic-ray reprocessing. Near infrared spectral features identical to those seen in comet Panther similary suggest the presence of a molecule incorporating the N-H bond in comet Bowell.

Jewitt, D. C.↗
NASA NTRS2003

Enhanced Large Solid Rocket Motor Understanding Through Performance Margin Testing: RSRM Five-Segment Engineering Test Motor (ETM-3)

The Five-Segment Engineering Test Motor (ETM-3) is an extended length reusable solid rocket motor (RSRM) intended to increase motor performance and internal environments above the current four-segment RSRM flight motor. The principal purpose of ETM-3 is to provide a test article for RSRM component margin testing. As the RSRM and Space Shuttle in general continue to age, replacing obsolete materials becomes an ever-increasing issue. Having a five-segment motor that provides environments in excess of normal opera- tion allows a mechanism to subject replacement materials to a more severe environment than experienced in flight. Additionally, ETM-3 offers a second design data point from which to develop and/or validate analytical models that currently have some level of empiricism associated with them. These enhanced models have the potential to further the understanding of RSRM motor performance and solid rocket motor (SRM) propulsion in general. Furthermore, these data could be leveraged to support a five-segment booster (FSB) development program should the Space Shuttle program choose to pursue this option for abort mode enhancements during the ascent phase. A tertiary goal of ETM-3 is to challenge both the ATK Thiokol Propulsion and NASA MSFC technical personnel through the design and analysis of a large solid rocket motor without the benefit of a well-established performance database such as the RSRM. The end result of this undertaking will be a more competent and experienced workforce for both organizations. Of particular interest are the motor design characteristics and the systems engineering approach used to conduct a complex yet successful large motor static test. These aspects of ETM-3 and more will be summarized.

Huppi, Hal↗
NASA NTRS2010

Colorimetric Solid Phase Extraction (CSPE): Using Color to Monitor Spacecraft Water Quality

In August 2009, an experimental water quality monitoring kit based on Colorimetric Solid Phase Extraction (CSPE) technology was delivered to the International Space Station (ISS). The kit, called the Colorimetric Water Quality Monitoring Kit (CWQMK), was launched as a Station Development Test Objective (SDTO) experiment to evaluate the suitability of CSPE technology for routine use monitoring water quality on the ISS. CSPE is a sorption-spectrophotometric technique that combines colorimetric reagents, solid-phase extraction, and diffuse reflectance spectroscopy to quantify trace analytes in water samples. In CSPE, a known volume of sample is metered through a membrane disk that has been impregnated with an analyte-specific colorimetric reagent and any additives required to optimize the formation of the analyte-reagent complex. As the sample flows through the membrane disk, the target analyte is selectively extracted, concentrated, and complexed. Formation of the analyte-reagent complex causes a detectable change in the color of the membrane disk that is proportional to the amount of analyte present in the sample. The analyte is then quantified by measuring the color of the membrane disk surface using a hand-held diffuse reflectance spectrophotometer (DRS). The CWQMK provides the capability to measure the ionic silver (Ag +) and molecular iodine (I2) in water samples on-orbit. These analytes were selected for the evaluation of CSPE technology because they are the biocides used in the potable water storage and distribution systems on the ISS. Biocides are added to the potable water systems on spacecraft to inhibit microbial growth. On the United States (US) segment of the ISS molecular iodine serves as the biocide, while the Russian space agency utilizes silver as a biocide in their systems. In both cases, the biocides must be maintained at a level sufficient to control bacterial growth, but low enough to avoid any negative effects on crew health. For example, the presence of high levels of iodine in water can cause taste and odor issues that result in decreased water consumption by the crew. There are also concerns about potential impacts on thyroid function following exposure to high levels of iodine. With silver, there is a risk of developing argyria, an irreversible blue-gray discoloration of the skin, associated with long term consumption of water containing high concentrations of silver. The need to ensure that safe, effective levels of biocide are maintained in the potable water systems on the ISS provides a perfect platform for evaluating the suitability of CSPE technology for in-flight water quality monitoring. This paper provides an overview of CSPE technology and details on the silver and iodine methods used in the CWQMK. It also reports results obtained during in-flight analyses performed with the CWQMK and briefly discusses other potential applications for CSPE technology in both the spacecraft and terrestrial environments.

Gazda, Daniel B.↗
NASA NTRS2011

Blade Displacement Measurements of the Full-Scale UH-60A Airloads Rotor

Blade displacement measurements were acquired during a wind tunnel test of the full-scale UH-60A Airloads rotor. The test was conducted in the 40- by 80-Foot Wind Tunnel of the National Full-Scale Aerodynamics Complex at NASA Ames Research Center. Multi-camera photogrammetry was used to measure the blade displacements of the four-bladed rotor. These measurements encompass a range of test conditions that include advance ratios from 0.15 to unique slowed-rotor simulations as high as 1.0, thrust coefficient to rotor solidity ratios from 0.01 to 0.13, and rotor shaft angles from -10.0 to 8.0 degrees. The objective of these measurements is to provide a benchmark blade displacement database to be utilized in the development and validation of rotorcraft computational tools. The methodology, system development, measurement techniques, and preliminary sample blade displacement measurements are presented.

Barrows, Danny A.↗
NASA NTRS2012

Gravity, Topography, and Magnetic Field of Mercury from Messenger

On 18 March 2011, the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft was inserted into a 12-hour, near-polar orbit around Mercury, with an initial periapsis altitude of 200 km, initial periapse latitude of 60 deg N, and apoapsis at approximately 15,200 km altitude in the southern hemisphere. This orbit has permitted the mapping of regional gravitational structure in the northern hemisphere, and laser altimetry from the MESSENGER spacecraft has yielded a geodetically controlled elevation model for the same hemisphere. The shape of a planet combined with gravity provides fundamental information regarding its internal structure and geologic and thermal evolution. Elevations in the northern hemisphere exhibit a unimodal distribution with a dynamic range of 9.63 km, less than that of the Moon (19.9 km), but consistent with Mercury's higher surface gravitational acceleration. After one Earth-year in orbit, refined models of gravity and topography have revealed several large positive gravity anomalies that coincide with major impact basins. These candidate mascons have anomalies that exceed 100 mGal and indicate substantial crustal thinning and superisostatic uplift of underlying mantle. An additional uncompensated 1000-km-diameter gravity and topographic high at 68 deg N, 33 deg E lies within Mercury's northern volcanic plains. Mercury's northern hemisphere crust is generally thicker at low latitudes than in the polar region. The low-degree gravity field, combined with planetary spin parameters, yields the moment of inertia C/MR2 = 0.353 +/- 0.017, where M=3.30 x 10(exp 23) kg and R=2440 km are Mercury's mass and radius, and a ratio of the moment of inertia of Mercury's solid outer shell to that of the planet of Cm/C = 0.452 +/- 0.035. One proposed model for Mercury's radial density distribution consistent with these results includes silicate crust and mantle layers overlying a dense solid (possibly Fe-S) layer, a liquid Fe-rich outer core of radius 2030 +/- 37 km, and an assumed solid inner core. Magnetic field measurements indicate a northward offset of Mercury's axial magnetic dipole from the geographic equator by 479 +/-3 km and provide evidence for a regional-scale magnetic field approximately collocated with the northern volcanic plains of possible crustal origin. These results from MESSENGER indicate a complex and asymmetric evolution of internal structure and dynamics in this end-member inner planet.

Neumann, Gregory A.↗
NASA NTRSDate not supplied

Open Science Approach to Analyze Climate-Crop Relationships in the US Leveraging GES DISC and Galaxy Workflows

Understanding the intricate relationship between climate variability and agricultural production is crucial for ensuring food security. This study investigates the impact of climate parameters, such as temperature, precipitation, and soil moisture, on major US crop yields. Adopting an open science approach, the study analyzes the impact of climate on agricultural production in the United States. The Galaxy workflow engine serves as the primary tool for integrating climate data from the Goddard Earth Sciences Data and Information Services Center (GES DISC), retrieved via the Giovanni system, with yield statistics from the United States Department of Agriculture’s National Agricultural Statistics Service (USDA NASS). Extensions for reading, preprocessing, and analyzing external data have been developed, enabling the creation of workflows within the Galaxy platform. The development of a reproducible workflow allows for the calculation of seasonal climate averages, which are then assessed for their correlation with crop yields. This methodology ensures the replicability of the research, promoting transparency and collaboration in the scientific community. Correlational and regression analyses have been applied to different sub-zones and crops. The findings from this research offer valuable insights into the relationship between climate parameters and crop yields. These insights contribute to a deeper understanding of climate-crop relationships, providing a solid foundation for informed decision-making in the agricultural sector. The high correlation values indicate a significant relationship between climate parameters and crop yields, underscoring the importance of considering climate factors in agricultural planning and policymaking. This research also exemplifies the power of open science in advancing our understanding of complex environmental and agricultural phenomena. By leveraging open data and services, it provides a robust and replicable framework for future studies in this critical field.

Open science↗
DOE OSTI2021

Synthesis method comparison of compositionally complex rare earth-based Ruddlesden–Popper n = 1 T'-type cuprates

The multicomponent approach has been successfully expanded to the Ruddlesden–Popper structure with the synthesis of two different high-entropy cuprate compositions: (La 0.2 Nd 0.2 Gd 0.2 Tb 0.2 Dy 0.2 ) 2 CuO 4 and (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 ) 2 CuO 4 . Additionally, the effect of synthesis method is explored using both solid-state reaction and polymeric steric entrapment (PSE) methods. It is found that PSE leads to more randomly distributed cation species, providing an advantageous method of synthesis for the growing field of high entropy oxides. In situ high-temperature x-ray diffraction tracks the amorphous to crystalline phase transformation in (La 0.2 Nd 0.2 Gd 0.2 Tb 0.2 Dy 0.2 ) 2 CuO 4 powder, synthesized using the PSE method. Using the High-Temperature XRD data, a method for gaining information on the kinetic behavior is also applied. Magnetometry of both compositions indicates ferrimagnetic behavior at low temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Laboratory simulation of interstellar grain chemistry and the production of complex organic molecules

During the past 15 years considerable progress in observational techniques has been achieved in the middle infrared (5000 to 500 cm(-1), 2 to 20 microns m), the spectral region most diagnostic of molecular vibrations. Spectra of many different astronomical infrared sources, some deeply embedded in dark molecular clouds, are now available. These spectra provide a powerful probe, not only for the identification of interstellar molecules in both the gas solid phases, but also of the physical and chemical conditions which prevail in these two very different domains. By comparing these astronomical spectra with the spectra of laboratory ices one can determine the composition and abundance of the icy materials frozen on the cold (10K) dust grains present in the interior of molecular clouds. These grains and their ice mantles may well be the building blocks from which comets are made. As an illustration of the processes which can take place as an ice is irradiated and subsequently warmed, researchers present the infrared spectra of the mixture H2O:CH3OH:CO:NH3:C6H14 (100:50:10:10:10). Apart from the last species, the ratio of these compounds is representative of the simplest ices found in interstellar clouds. The last component was incorporated into this particular experiment as a tracer of the behavior of a non-aromatic hydrocarbon. The change in the composition that results from ultraviolet photolysis of this ice mixture using a UV lamp to simulate the interstellar radiation field is shown. Photolysis produces CO, CO2, CH4, HCO, H2CO, as well as a family of moderately volatile hydrocarbons. Less volatile carbonaceous materials are also produced. The evolution of the infrared spectrum of the ice as the sample is warmed up to room temperature is illustrated. Researchers believe that the changes are similar to those which occur as ice is ejected from a comet and warmed up by solar radiation. The warm-up sequence shows that the nitrile or iso-nitrile bearing compound produced during photolysis evaporates between 200 and 250K, suggesting that it is carried by a small molecular species. These molecules could be similar to the source material in Comet Halley that is ejected in grains into the coma, freed by sublimation, and photolyzed by solar radiation to produce the observed jets.

Allamandola, L. J.↗
DOE OSTI2023

Estimating the Value of Nuclear Integrated Hydrogen Production and the Dependency of Electricity and Hydrogen Markets on Natural Gas

Producing low carbon Hydrogen at a competitive price is one of the challenges to hydrogen being part of the solution to reach net-zero emission targets set by the U.S. DOE by 2050. With projected near-term improvements in technology, hydrogen production via solid oxide electrolysis cell (SOEC) / high-temperature steam electrolysis (HTSE) integrated with existing light water reactor (LWR) Nuclear Power Plants (NPP-HTSE) can produce carbon-free hydrogen competitively. In the near term, a 10-year production tax credit (PTC) found in the Inflation Reduction Act (IRA) has been passed, which will catalyze the development and improvement of hydrogen production technology to be competitive. The “1-1-1” target set by the U.S. DOE is to reduce the cost of carbon-free hydrogen by 80% to $1 per kilogram in 1 decade. Several models are available to analyze the profitability, opportunity, and technical capability of NPP-HTSE systems. In order of complexity from most complex to least complex some of these models include: RAVEN/HERON, process models using Aspen HYSYS and capital expense estimations using Aspen Process Economic Analyzer (APEA) and levelized cost of hydrogen (LCOH) calculation using the H2A model (Hydrogen Analysis Model), and custom spread sheets built by the interested party. Though some of the more advanced existing models provide detailed analysis to complex grid integrated problems, they also can take considerable time to setup and run. These advanced models are well suited to complex grid integrated analysis and the consideration of flexibility and variability of regulated and de-regulated electricity price and advanced estimation of capital and operating expenses and heat and material balances.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Binderjet Additive Manufacturing for Complex Heat Exchanger Geometries

Concentrated Solar Power (CSP) systems play a role in the worlds development of renewable energy. Mirrors are used to concentrate sunlight that is converted into electricity or other forms of useful energy. CSP impact depends significantly on its overall economics. The U.S. Department of Energy’s (DOE’s) Solar Energy Technology Office (SETO) cost goals for 2030include $0.05/kWh levelized cost of electricity (LCOE) for a baseload plant [1]. The power cycle cost goal is $900/kWe [1]. The envisioned recompression supercritical carbondioxide (sCO2) power cycle includes four heat exchangers, which together are at least ¾ of the total power cycle cost. Meeting the cost target requires reducing the heat exchanger cost. The 260 bar and 588 °C heat exchanger requirements are challenging. Shell and tube heat exchangers can meet the requirements, but the size and cost are prohibitive. State-of-the-art diffusion bonded printed circuit heat exchanger designs are 3 m3 or larger and expensive to manufacture. Additive manufacturing enables novel heat exchanger geometries that can reduce heat exchanger size and mass [2]. Binderjet technology is an additive manufacturing modality. It selectively deposits binder material onto the powder bed to form a solid part one layer at a time. Once applied, the binder is cured, the remaining powder removed, and the part heat treated in steps to remove the binder, sinter the metal powder, and densify the part. The Binderjet printing process is more than 10x faster than the best-known metal additive modality, direct metal laser melting (DMLM), thus enabling 10x the part through-put rate [3]. The high throughput rate results in a low-cost manufacturing process capable of creating complex heat exchanger geometries. This paper introduces a complex heat exchanger geometry and methods of Binderjet processing to fabricate the geometry.

Barua, Ananda↗
DOE OSTI2020

Fundamental Phenomena and Applications of Swift Heavy Ion Irradiations

This review concentrates on the specific properties and characteristics of damage structures generated with high-energy ions in the electronic energy loss regime. Irradiation experiments with so-called swift heavy ions (SHIs) find applications in many different fields, with examples presented in ion-track nanotechnology, radiation hardness analysis of functional materials, and laboratory tests of cosmic radiation. The basics of the SHI-solid interaction are described with special attention to processes in the electronic subsystem. The broad spectrum of damage phenomena is exemplified for various materials and material classes, along with a description of typical characterization techniques. This review also presents state-of-the-art modeling efforts that try to account for the complexity of the coupled processes of the electronic and atomic subsystems. Lastly, a brief discussion at the end of this review on SHI phenomena induced by fission fragments in nuclear materials will highlight the relevance of energetic ion irradiation in nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Spin Reorientation in Antiferromagnetic Layered FePt 5 P

FePt 5 P, a substitutional variant of the anti-CeCoIn 5 structure type in the space group P4/mmm, was synthesized by a high-temperature solid-state method and structurally characterized by X-ray diffraction. FePt 5 P contains layers of FePt 12 clusters formed by magnetically active Fe and heavy Pt with strong spin-orbit coupling (SOC); the layers are separated by P atoms. The various Fe–Pt distances in FePt 12 clusters generate complex magnetic orders in FePt 5 P. According to temperature-dependent magnetic and specific heat measurements, FePt 5 P shows a stripe-type antiferromagnetic order at T N ≈ 90 K, which is also confirmed by resistivity measurements. Furthermore, a spin reorientation occurs at ~74 and ~68 K in and out of the ab plane based on the specific heat measurements. The temperature-dependent neutron powder diffraction patterns demonstrate the antiferromagnetic order in FePt 5 P, and the spins orientate up to 58.4° with respect to the c axis at 10 K. First-principles calculations of FePt 5 P show the band splitting at the Fermi level by strong SOC and the s–d hybridization between P and Fe/Pt electrons enhances the structural stability and affects the magnetic ordering.

36 MATERIALS SCIENCE↗