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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Doping dependent magnetism and exchange bias in CaMn{sub 1−x}W{sub x}O{sub 3} manganites

Magnetic properties of CaMn{sub 1−x}W{sub x}O{sub 3} (0 ≤ x ≤ 0.1) have been investigated, and the research was focused on the exchange bias (EB) phenomenon in CaMn{sub 0.93}W{sub 0.07}O{sub 3}. Magnetic ground state was found to be dependent on tungsten doping level and the following states were distinguished: (i) G-type antiferromagnetic (AFM) state with a weak ferromagnetic (FM) component at x = 0 and 0.04; (ii) mostly orbitally ordered C-type AFM at x = 0.07 and 0.1. For the studied manganites, spontaneous magnetization increases sharply with increasing doping level reaching M{sub 0} ≈ 9.5 emu/g at T = 10 K for x = 0.04, and then decreases rapidly reaching zero for x = 0.1. Exchange bias effect, manifested by vertical and horizontal shifts in the hysteresis loop for field cooled sample, has been observed in CaMn{sub 0.93}W{sub 0.07}O{sub 3}. Exchange bias field, coercivity, remanence asymmetry, and magnetic coercivity depend strongly on temperature, cooling field, and maximal measuring field. Horizontal and vertical shifts of magnetization loop sharply decrease with increasing temperature and vanish above 70 K, whereas coercivity and magnetic coercivity disappear only above 100 K (temperature of transition to the G-type AFM state). The exchange bias field H{sub EB} increases with increasing cooling field H{sub cool} and goes through a broad maximum at 40 kOe, while the remanence asymmetry increases monotonously in the entire investigated cooling field range, up to 50 kOe. For the compound with x = 0.07, the size of the FM regions ≈2 nm was estimated from the dependence of exchange bias field H{sub EB} upon H{sub cool}. It is suggested that the exchange bias originates from interface exchange coupling between small FM clusters and the G-type AFM phase inside the primary C-type orbitally ordered AFM phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Influence of controlled surface oxidation on the magnetic anisotropy of Co ultrathin films

We studied the influence of controlled surface-limited oxidation of electrodeposited epitaxial Co(0001)/Au(111) films on their magnetic anisotropy energy using real time in situ magneto optical Kerr effect and density functional theory (DFT) calculations. We investigated the Co first electrochemical oxidation step which we demonstrate to be completely reversible and determined the structure of this oxide layer. We show that the interface magnetic anisotropy of the Co film increases by 0.36 erg/cm{sup 2} upon Co surface oxidation. We performed DFT calculations to determine the different surface structures in a wide potential range as well as the charge transfer at the Co surface. Our results suggest that the magnetic anisotropy change is correlated with a positive charge increase of 0.54 e{sup −} for the Co surface atom upon oxidation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Modification of the Langmuir–Schaefer method for fabrication of ordered protein films

A modification of the Langmuir–Schaefer method for the fabrication of high-quality protein films on a solid substrate was proposed and applied to lysozyme. The procedure relies on the use of a pre-prepared protein solution, the parameters of which correspond to crystallization conditions. A lysozyme Langmuir monolayer was shown to be formed with the involvement of complexes, namely, dimers and octamers of protein molecules that are present in such protein solutions. These complexes apparently retain the structure after spreading a protein solution onto an aqueous subphase in a Langmuir trough. The thickness of the film after the transfer of the monolayer, which was formed by the proposed procedure, onto a solid substrate corresponds to the diameter of the octamer and this film is dense, continuous, and uniform, as was demonstrated by several methods: X-ray reflectivity, total external reflection X-ray standing wave, and atomic force microscopy. A layer of chloride ions that formed under the Langmuir monolayer was found at the air–protein film interface. This fact confirms an important role of the precipitating agent (chloride ions) in all steps of the formation of lysozyme films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Precipitation-site competition in duplex stainless steels: Cu clusters vs spinodal decomposition interfaces as nucleation sites during thermal aging

Competing microstructural evolution mechanisms can exist simultaneously when duplex stainless steels are operating for several decades in a high temperature service environment. Such competition between different microstructural evolution pathways can be difficult to ascertain using simple model alloy systems necessitating detailed structural and compositional analysis of phase transformation mechanisms in complex alloys Thus, in this study duplex stainless steels with complex but well understood chemistries were used to investigate the relative importance of different heterogeneous nucleation sites – specifically spinodal decomposition and Cu clustering – on precipitation of Ni-Si-Mn particles during long term thermal aging. Precipitation of Ni-Si-Mn particles in duplex stainless steels and ferritic steels during thermal aging and irradiation is known to have profound effect on mechanical properties. Using duplex stainless steels with custom modified compositions along with atom probe tomography characterization and first-passage kinetic Monte Carlo (FPKMC) simulations it is revealed that while the interface between Cr and Fe formed during spinodal decomposition can be a pathway for diffusion of Ni, Si, Mn, and Cu, it is not a site that encourages precipitation of Ni-Si-Mn rich particles. Instead, the presence of a higher concentration of Cu in these steels leads to formation of small Cu clusters with high energy interfaces that act as nucleation sites for Ni-Si-Mn particles because of its strong interaction particularly with Ni increasing the chemical driving force for precipitation. These results will help inform predictive models for the use of duplex stainless steels and other precipitation-hardened alloys for extended operation at high temperatures.

Duplex stainless steel, Thermal aging, Precipitati↗
DOE OSTI2015

Carbon Displacement-Induced Single Carbon Atomic Chain Formation and its Effects on Sliding of SiC Fibers in SiC/graphene/SiC Composite

Understanding radiation effects on the mechanical properties of SiC composites is important to their application in advanced reactor designs. By means of molecular dynamics simulations, we found that due to strong interface bonding between the graphene layers and SiC, the sliding friction of SiC fibers is largely determined by the frictional behavior between graphene layers. Upon sliding, carbon displacements between graphene layers can act as seed atoms to induce the formation of single carbon atomic chains (SCACs) by pulling carbon atoms from the neighboring graphene planes. The formation, growth, and breaking of SCACs determine the frictional response to irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Correlative chemical and elemental nano-imaging of morphology and disorder at the nacre-prismatic region interface in Pinctada margaritifera

Abstract Understanding biomineralization relies on imaging chemically heterogeneous organic–inorganic interfaces across a hierarchy of spatial scales. Further, organic minority phases are often responsible for emergent inorganic structures from the atomic arrangement of different polymorphs, to nano- and micrometer crystal dimensions, up to meter size mollusk shells. The desired simultaneous chemical and elemental imaging to identify sparse organic moieties across a large field-of-view with nanometer spatial resolution has not yet been achieved. Here, we combine nanoscale secondary ion mass spectroscopy (NanoSIMS) with spectroscopic IR s -SNOM imaging for simultaneous chemical, molecular, and elemental nanoimaging. At the example of Pinctada margaritifera mollusk shells we identify and resolve ~ 50 nm interlamellar protein sheets periodically arranged in regular ~ 600 nm intervals. The striations typically appear ~ 15 µm from the nacre-prism boundary at the interface between disordered neonacre to mature nacre. Using the polymorph distinctive IR-vibrational carbonate resonance, the nacre and prismatic regions are consistently identified as aragonite ( $${\overline{\nu }}_{a}=860$$ ν ¯ a = 860 cm −1 ) and calcite ( $${\overline{\nu }}_{c}=880$$ ν ¯ c = 880 cm −1 ), respectively. We observe previously unreported morphological features including aragonite subdomains encapsulated in extensions of the prism-covering organic membrane and regions of irregular nacre tablet formation coincident with dispersed organics. We also identify a ~ 200 nm region in the incipient nacre region with less well-defined crystal structure and integrated organics. These results show with the identification of the interlamellar protein layer how correlative nano-IR chemical and NanoSIMS elemental imaging can help distinguish different models proposed for shell growth in particular, and how organic function may relate to inorganic structure in other biomineralized systems in general.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Role of the interface on radiation damage in the SrTiO{sub 3}/LaAlO{sub 3} heterostructure under Ne{sup 2+} ion irradiation

We systematically investigated the microstructural evolution of heteroepitaxial SrTiO{sub 3} (STO) thin films grown on a single crystal LaAlO{sub 3} (LAO) (001) substrate, focusing on the response of the STO/LAO interface to Ne{sup 2+} irradiation at room temperature. Cross sectional transmission electron microscope (TEM) analysis reveals that the LAO crystal amorphizes first after a relatively low dose of damage followed by the amorphization of the STO film after irradiation to a higher dose. While the critical dose to amorphize differs between each material, amorphization begins at the interface and proceeds outward in both cases. Thus, a crystalline/amorphous interface first forms at the STO/LAO interface by a dose of 1 dpa, and then an amorphous/amorphous interface forms when the dose reaches 3 dpa. Scanning TEM and x-ray energy dispersive spectroscopy indicate no significant heavy cation elemental diffusion, though electron energy loss spectroscopy reveals a redistribution of oxygen across the film/substrate interface after Ne{sup 2+} irradiation. Atomistic calculations are used to interpret the experimental findings in terms of the defect properties in each of the two component phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The influence of fine ferrite formation on the γ/α interface, fine bainite and retained austenite in a thermomechanically-processed transformation induced plasticity steel

We subjected a Fe–0.26C–1.96Si–2Mn with 0.31Mo (wt%) steel to a novel thermomechanical processing route to produce fine ferrite with different volume fractions, bainite, and retained austenite. In two types of fine ferrites were found to be: (i) formed along prior austenite grain boundaries, and (ii) formed intragranularly in the interior of austenite grains. An increase in the volume fraction of fine ferrite led to the preferential formation of blocky retained austenite with low stability, and to a decrease in the volume fraction of bainite with stable layers of retained austenite. Moreover, the difference in the morphology of the bainitic ferrite and the retained austenite after different isothermal ferrite times was found to be responsible for the deterioration of the mechanical properties. The segregation of Mn, Mo, and C at distances of 2–2.5 nm from the ferrite and retained austenite/martensite interface on the retained austenite/martensite site was observed after 2700 s of isothermal hold. Finally, it was suggested that the segregation occurred during the austenite-to-ferrite transformation, and that this would decrease the interface mobility, which affects the austenite-to-ferrite transformation and ferrite grain size.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Anodic processes in the chemical and electrochemical etching of Si crystals in acid-fluoride solutions: Pore formation mechanism

The interaction of heavily doped p- and n-type Si crystals with hydrofluoric acid in the dark with and without contact with metals having greatly differing work functions (Ag and Pd) is studied. The dependences of the dissolution rates of Si crystals in HF solutions that contain oxidizing agents with different redox potentials (FeCl{sub 3}, V{sub 2}O{sub 5} and CrO{sub 3}) on the type and level of silicon doping are determined. Analysis of the experimental data suggests that valence-band holes in silicon are not directly involved in the anodic reactions of silicon oxidation and dissolution and their generation in crystals does not limit the rate of these processes. It is also shown that the character and rate of the chemical process leading to silicon dissolution in HF-containing electrolytes are determined by the interfacial potential attained at the semiconductor–electrolyte interface. The mechanism of electrochemical pore formation in silicon crystals is discussed in terms of selfconsistent cooperative reactions of nucleophilic substitution between chemisorbed fluorine anions and coordination- saturated silicon atoms in the crystal subsurface layer. A specific feature of these reactions for silicon crystals is that vacant nonbonding d{sup 2}sp{sup 3} orbitals of Si atoms, associated with sixfold degenerate states corresponding to the Δ valley of the conduction band, are involved in the formation of intermediate complexes. According to the suggested model, the pore-formation process spontaneously develops in local regions of the interface under the action of the interfacial potential in the adsorption layer and occurs as a result of the detachment of (SiF{sub 2}){sub n} polymer chains from the crystal. Just this process leads to the preferential propagation of pores along the <100> crystallographic directions. The thermodynamic aspects of pore nucleation and the effect of the potential drop across the interface, conduction type, and free-carrier concentration in the crystal on the pore size and structure are discussed. The concepts developed in the study can consistently account for experimental facts characterizing the etching of silicon crystals with various electrical parameters under various conditions providing the anodic polarization of crystals in HF-containing solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Structural Heterogeneity in Medium-Entropy AgMnSbPbTe 4 for Glassy Thermal Transport and High Thermoelectric Performance

Medium-entropy semiconductors represent a unique category of entropy-engineered materials. They possess a considerable level of randomness in atomic mixing, although this is not sufficient to conclusively achieve single-phase structure stabilization, in contrast to high-entropy materials. This introduces strong competition between the formation of different phases, which can potentially lead to structural heterogeneity. Here, in this work, we uncover endotaxial nanoprecipitates in the microscopically identified homogeneous medium-entropy semiconductor AgMnSbPbTe 4 . These nanoprecipitates initially crystallize in a cubic phase $(Fm\bar{3}m)$ within kinetically stabilized AgMnSbPbTe 4 , subsequently evolving into a thermodynamically stable monoclinic phase $(P2_1/c)$ during thermal annealing while maintaining an endotaxial relationship with the matrix lattice. This nanophase segregation and the resultant lattice mismatch at interfaces introduce strain fluctuations up to 5% at intervals of 20 nm across the entire microstructure. Within the matrix phase, atomic displacement of up to 23 pm was observed. This structural heterogeneity results in glass-like thermal transport behavior, achieving an ultralow lattice thermal conductivity κ L = 0.312 Wm –1 K –1 at 800 K, which is in accordance with the amorphous limit predicted by the Cahill model. The synergy of band convergence effect and well-maintained carrier mobility leads to a maximum ZT of 1.72 at 800 K and an average ZT avg of 1.02 over the temperature range of 300–825 K. This study highlights that the underexplored structural heterogeneity in medium-entropy semiconductors can potentially yield beneficial phenomena, such as the phonon-glass electron-crystal transport behavior in this case, which holds promise for advancing thermoelectric applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Sliding of poly(vinyl chloride) on metals studied by Auger electron spectroscopy

The sliding of polyvinyl chloride on nickel, iron and S-Monel has been studied by Auger electron spectroscopy. Polymer was not transferred to the metals, rather shear appeared to take place at the interface. The metal was progressively chlorinated as the polymer made multiple passes on the surface. The thickness of this chlorine film was the order of one atomic layer. Electron-induced desorption studies indicate that the chlorine is chemisorbed to the metal. These results are interpreted as evidence for mechanically induced and/or thermal degradation of the polymer during sliding. Degradation products of HCl and Cl2 which chemisorb to the metal are evolved near the interface.

Pepper, S. V.↗
DOE OSTI2021

Improving scalability of electronic structure code for molecular simulations in the presence of environment

A scalable density functional electronic code with Gaussian basis set, called UTEP-NRLMOL, is developed to perform simulations of molecular systems in the presence of the environment with particular attention to the memory requirements. In the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for density functional calculations scale as N*N, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers of cores, the limited amount of memory available on a given node and poor scalability of the electronic structure codes hinder their efficient usage of these platforms. We have introduced new scaling and parallelization paradigms using MPI-3 shared-memory functionality combined with usage of sparse algebra and storage of matrices in sparse format. This extends the range of applicability of the UTEP-NRLMOL code to large systems over 10,000 atoms, or using up to 67,000 basis functions, and making use of HPC architectures using over 6,000 processors utilizing all available cores. We have also interfaced code with effective fragment potential and polarizable continuum model libraries. The code was used in simulations of several applications which are published in reputed scientific journals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Precipitation in Mg-Gd-Y-Zr Alloy: Atomic-scale insights into structures and transformations

This paper reports on a comprehensive investigation, using atomic-scaled C{sub s} corrected high angle annular dark field-scanning transmission electron microscopy (HAADF-STEM), of the precipitation in Mg-9.28Gd-2.93Y-0.35Zr, including structures of the precipitates and several structural transformation processes. The precipitation sequence is identified as: Super saturated solid solution → clusters → nucleation β{sup '} (major)/ β{sub H} (minor)→ precipitate β{sup '} (major)/ β{sub M} , β{sub T}{sup '} (minor)→β{sub 1} → β(Equilibrium). Under peak-age condition, the strengthening structure is independent defect-free β{sup '} with little interaction among each other. Under over-age condition, the β{sup '} precipitates start to interact with each other, during which coarsening and orientation transformation of β{sup '} precipitates take place. The coarsening and orientation transformation, in which some RE atoms in the precipitates need to change their positions, are achieved by β{sub M} and β{sub T}{sup '} as transitional structures. - Highlights: • The precipitation in Mg-Gd-Y-Zr is comprehensively investigated by advanced atomic-scale Cs-corrected HAADF-STEM. • Various novel precipitate structures are unraveled. • Four types of interfaces between the precipitates are fully characterized. • The structural transformation processes of the precipitates are revealed.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semi-metals with edge transport. Despite this progress, there is still no 2D crystal with intrinsic magnetism, which would be useful for many technologies such as sensing, information, and data storage. Theoretically, magnetic order is prohibited in the 2D isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. However, magnetic anisotropy removes this restriction and enables, for instance, the occurrence of 2D Ising ferromagnetism. Here, we use magneto-optical Kerr effect (MOKE) microscopy to demonstrate that monolayer chromium triiodide (CrI 3 ) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 K is only slightly lower than the 61 K of the bulk crystal, consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phases, showcasing the hallmark thickness dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, while in trilayer the interlayer ferromagnetism observed in the bulk crystal is restored. Our work creates opportunities for studying magnetism by harnessing the unique features of atomically-thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering for novel interface phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Direct observation of polarization-induced two-dimensional electron/hole gases at ferroelectric-insulator interface

Abstract Two-dimensional electron gas or hole gas (2DEG or 2DHG) and their functionalities at artificial heterostructure interfaces have attracted extensive attention in recent years. Many theoretical calculations and recent experimental studies have shown the formation of alternating 2DEG and 2DHG at ferroelectric/insulator interfaces, such as BiFeO 3 /TbScO 3 , depending on the different polarization states. However, a direct observation based on the local charge distribution at the BiFeO 3 /TbScO 3 interface has yet to be explored. Herein we demonstrate the direct observation of 2DHG and 2DEG at BiFeO 3 /TbScO 3 interface using four-dimensional scanning transmission electron microscopy and Bader charge analysis. The results show that the measured charge state of each Fe/O columns at the interface undergoes a significant increase/reduction for the polarization state pointing away/toward the interface, indicating the existence of 2DHG/2DEG. This method opens up a path of directly observing charge at atomic scale and provides new insights into the design of future electronic nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Direct-write liquid phase transformations with a scanning transmission electron microscope

The highly energetic electron beam from a scanning transmission electron microscope (STEM) can induce local changes in the state of matter, ranging from local knock-out and atomic movement, to amorphization/crystallization, and chemical/electrochemical reactions occuring at localized liquid-solid and gas-solid interfaces. To date, fundamental studies of e-beam induced phenomena and practical applications have been limited by conventional e-beam rastering modes that allow only for uniform e-beam exposures. Here we develop an automated liquid phase nanolithography method that is capable of directly writing nanometer scaled features within silicon nitride encapsulated liquid cells. An external beam control system, connected to the scan coils of an aberration-corrected STEM, is used to precisely control the position, dwell time, and scan velocity of a sub-nanometer STEM probe. Site-specific locations in a sealed liquid cell containing an aqueous solution of H 2 PdCl 4 are irradiated to controllably deposit palladium onto silicon nitride membranes. We determine the threshold electron dose required for the radiolytic deposition of metallic palladium, explore the influence of electron dose on the feature size and morphology of nanolithographically patterned nanostructures, and propose a feedback-controlled monitoring method for active control of the nanofabricated structures through STEM detector signal monitoring. As a result, this approach enables both fundamental studies of electron beam induced interactions with matter, as well as opens a pathway to fabricate nanostructures with tailored architectures and chemistries via shape-controlled nanolithographic patterning from liquid phase precursors.

43 PARTICLE ACCELERATORS↗