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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structure–Composition Relationships for Mg–Ni and Mg–Fe Olivine

Olivine is a dynamic and important mineral in the crust and mantle with relevance to processes important to climate change technology, such as geologic carbon storage and critical mineral recovery. In this work, we critically evaluated and compiled a new database of olivine diffraction data, lattice parameters, and composition to enable rapid Ni-Mg-Fe olivine composition determination. A compilation of olivine X-ray diffraction data and chemical compositions from both the literature and the International Centre for Diffraction Data (ICDD) powder database was assembled to plot both the forsterite-fayalite and forsterite-liebenbergite solid solution lines. Here we present an expanded dataset to delineate equations and relationships used for quantifying the correlations between olivine lattice parameters and chemical compositions in Mg 2 SiO 4 -Fe 2 SiO 4 (forsterite-fayalite) and Mg 2 SiO 4 -Ni 2 SiO 4 (forsterite-liebenbergite) olivine solid solution series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Direct Observation of Ammonia Storage in UiO-66 Incorporating Cu(II) Binding Sites

The presence of active sites in metal–organic framework (MOF) materials can control and affect their performance significantly in adsorption and catalysis. However, revealing the interactions between the substrate and active sites in MOFs at atomic precision remains a challenging task. Here, we report the direct observation of binding of NH 3 in a series of UiO-66 materials containing atomically dispersed defects and open Cu(I) and Cu(II) sites. While all MOFs in this series exhibit similar surface areas (1111–1135 m 2 g –1 ), decoration of the -OH site in UiO-66-defect with Cu(II) results in a 43% enhancement of the isothermal uptake of NH 3 at 273 K and 1.0 bar from 11.8 in UiO-66-defect to 16.9 mmol g –1 in UiO-66-Cu II . A 100% enhancement of dynamic adsorption of NH 3 at a concentration level of 630 ppm from 2.07 mmol g –1 in UiO-66-defect to 4.15 mmol g –1 in UiO-66-Cu II at 298 K is observed. In situ neutron powder diffraction, inelastic neutron scattering, and electron paramagnetic resonance, solid-state nuclear magnetic resonance, and infrared spectroscopies, coupled with modeling reveal that the enhanced NH 3 uptake in UiO-66-Cu II originates from a {Cu(II)···NH 3 } interaction, with a reversible change in geometry at Cu(II) from near-linear to trigonal coordination. This work represents the first example of structural elucidation of NH 3 binding in MOFs containing open metal sites and will inform the design of new efficient MOF sorbents by targeted control of active sites for NH 3 capture and storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A new structural relaxation pathway of low-density amorphous ice

Low-density amorphous (LDA) ice is involved in critical cosmological processes and has gained prominence as one of the at least two distinct amorphous forms of ice. Despite these accolades, we still have an incomplete understanding of the structural diversity that is encompassed within the LDA state and the dynamic processes that take place upon heating LDA. Heating the high-pressure ice VIII phase at ambient pressure is a remarkable example of temperature-induced amorphisation yielding LDA. We investigate this process in detail using X-ray diffraction and Raman spectroscopy and show that the LDA obtained from ice VIII is structurally different from the more “traditional” states of LDA which are approached upon thermal annealing. This new structural relaxation pathway involves an increase of structural order on the intermediate range length scale. In contrast with other LDA materials the local structure is more ordered initially and becomes slightly more disordered upon annealing. We also show that the cascade of phase transitions upon heating ice VIII at ambient pressure includes the formation of ice IX which may be connected with the structural peculiarities of LDA from ice VIII. Overall, this study shows that LDA is a structurally more diverse material than previously appreciated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Coiling free electron matter waves

Here we demonstrate particle beams that spiral in free space devoid of external fields. The beams consist of electrons in two lobes that twist around each other along the optical axis, such that each electron can be described by a two-lobed probability distribution that rotates as it propagates. Furthermore, we demonstrate that this twisting distribution can undergo programmed periods of angular acceleration. These unusual states are produced by preparing each free electron wavefunction in a superposition of non-diffracting Bessel modes that carry orbital angular momentum using nanofabricated diffraction holograms. The holograms can encode nonlinear azimuthal phase so that the resulting electron probability distribution twists in space in a controllable manner, accelerating and decelerating during propagation, without any radiation. This work provides a new platform to explore the dynamics of electrons in magnetic fields, and opens the possibility of producing other types of particle beams with coiling geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Coupling of organic cation and inorganic lattice in methylammonium lead halide perovskites: Insights into a pressure-induced isostructural phase transition

Organic-inorganic hybrid metal-halide perovskite (OIHP) materials provide a tunable platform for engineering their optoelectronic properties. Although several high-pressure studies have been conducted from the OIHP family of single crystals and films, the exact nature of the dynamic coupling of the CH 3 NH 3 (MA) cation with the octahedral lattice framework and the mechanisms responsible for the structural phase transformation under pressure are not well captured. By combined photoluminescence (PL), synchrotron-based x-ray diffraction, and Raman-scattering studies as a function of pressure from methylammonium lead bromide (MAPbBr 3 ), we shed light on an isostructural phase transition due to the coupling of the MA cation and the PbBr 6 lattice through hydrogen bonding. The sharp discontinuities at ~ 1 GPa and ~ 3 GPa in the PL peak positions correlate with the structural changes observed in high-pressure XRD and Raman-scattering studies. The electronic band edge as a function of pressure is calculated within density-functional theory. The PL peak position, intensity and width of the excitonic peak show significant changes at 2 GPa, which corroborate the changes observed in high-pressure Raman-scattering studies. The frequencies of the lattice modes and the C-H/N-H bending and stretching modes of the MA cation show anomalous changes and other nuances at 2 GPa. The suppression of rotational and orientational disorder of the organic moiety is initiated at 2 GPa and the ordering is completed by 3.0 GPa, leading to an order-disorder type cubic II (Im$\overline{3}$) to orthorhombic ( Pnma ) phase transition. Along with the revelation of an isostructural transformation at 2 GPa, this paper highlights the impact of molecular vibrations on the electronic properties of MAPbBr 3 under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Orbital Deflection of Comets by Directed Energy

Cometary impacts pose a long-term hazard to life on Earth. Impact mitigation techniques have been studied extensively, but they tend to focus on asteroid diversion. Typical asteroid interdiction schemes involve spacecraft physically intercepting the target, a task feasible only for targets identified decades in advance and in a narrow range of orbits—criteria unlikely to be satisfied by a threatening comet. Comets, however, are naturally perturbed from purely gravitational trajectories via solar heating of their surfaces, which activates sublimation-driven jets. Artificial heating of a comet, such as by a laser, may supplement natural heating by the Sun to purposefully manipulate its path and thereby avoid an impact. Deflection effectiveness depends on the comet’s heating response, which varies dramatically depending on factors including nucleus size, orbit, and dynamical history. These factors are incorporated into a numerical orbital model to assess the effectiveness and feasibility of using high-powered laser arrays in Earth orbit and on the ground for comet deflection. Simulation results suggest that a diffraction-limited 500 m orbital or terrestrial laser array operating at 10 GW for 1% of each day over 1 yr is sufficient to fully avert the impact of a typical 500 m diameter comet with primary nongravitational parameter A {sub 1} = 2 × 10{sup −8} au day{sup −2}. Strategies to avoid comet fragmentation during deflection are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

In situ high-energy X-ray study of deformation mechanisms in additively manufactured 316L stainless steel

A key structural material planned to be used in the core of the Transformational Challenge Reactor is the additively manufactured 316L stainless steel (AM 316L SS). While the deformation of conventionally-manufactured 316 SS have been extensively studied, the deformation mechanism of AM 316L SS is less known. Here the room-temperature tensile behavior of AM 316L SS was studied in situ using high-energy X-ray diffraction and X-ray tomography. Diffraction yielded the lattice strains and the dislocation densi-ties of the AM 316L SS, which were compared to those of a conventionally processed 316H SS. It was found that while the conventional 316H SS had three distinct deformation stages, namely stage II ather-mal hardening, stage III dynamic recovery, and stage IV, the AM 316L experienced only the stages III and IV after an initial transitional period. The plastic instability stresses (PIS), i.e. the true ultimate tensile strength, were nearly the same in both materials. The AM 316L had very low dislocation barrier strength throughout the plastic deformation, which, in combination with the invariant PIS, explained its high dis-location storage capability and the attractive combination of strength and ductility. Tomography revealed morphological changes of the built-in pores in the AM 316L during deformation and fracture, and it was concluded that large pores close to the surface might have significant roles in the necking stage.

316 stainless steel↗
DOE OSTI2025

Capturing Ring Opening in Photoexcited Enolic Acetylacetone upon Hydrogen Bond Dissociation by Ultrafast Electron Diffraction

Photoinduced biological and chemical reactions are often based on key structural transformations of a molecule driven across multiple electronic states. Acetylacetone (AcAc) is a prototypical system for complex chemical pathways involving several conical intersections (CI) and singlet–triplet intersystem crossings (ISC) characterized by distinct geometries. In the gas phase, AcAc is predominantly in a planar ring-like enolic form stabilized by a strong intramolecular O–H···O hydrogen bond. Following excitation into the S 2 (ππ*) state at 266 nm, acetylacetone undergoes rapid internal conversion followed by intersystem crossing. Such relaxation pathways are associated with structural changes including ring opening, deplanarization, and bond elongation. In this work, ultrafast electron diffraction (UED) at the SLAC MeV-UED setup is employed as a direct structural probe with a time resolution of 160 fs. Together with trajectory surface hopping simulations, analysis of the UED data provides a new perspective on the early time nuclear dynamics in acetylacetone. Specifically, AcAc is observed to undergo ring opening, deplanarization, and bond elongation all within the first 700 fs after photoexcitation. The monitored dynamics is associated mainly with the nuclear motion on the S 1 potential energy surface, formed after very rapid transfer from S 2 to S 1 , allowing AcAc to reach the conical intersection to intersystem crossing. Such time scales of nuclear motion are contrasted with the time scales of electronic transitions in AcAc that were previously characterized with spectroscopic methods, specifically internal conversion (<100 fs) and intersystem crossing (∼1.5 ps).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Stability of a Mixed–Valence Hydrous Iron–Rich Oxide: Implications for Water Storage and Dynamics in the Deep Lower Mantle

Incorporation of water into mantle compositions can have significant effects on the phase relations in the systems. Here, we synthesized an iron-rich hexagonal hydrous phase (referred to as "HH1-phase") under the high pressure-temperature (P-T) conditions of the deep lower mantle and determined the crystal structure of the HH1-phase at 79 GPa using the multigrain crystallography method. The chemical formula obtained was Fe 12.76 O 18 H x (x ~ to 4.5) in the Fe-O-H system. To demonstrate the role of HH1-phase for water storage in multicomponent systems relevant to mantle compositions, we investigated the stability of HH1-phase in both MgO-rich pyrolitic and SiO 2 -rich basaltic compositions. Our results indicate that the HH1-phase serves as major water storage in a pyrolitic composition, whereas the Al-rich CaCl 2 -type δ-phase and SiO 2 phase are major water storage phases in a SiO 2 -rich basaltic composition. Incorporation of considerable amounts of SiO 2 , MgO, and Al 2 O 3 into the HH1-phase expands its stability field from 98 GPa in the Fe-Al-O-H system to at least 108 GPa (corresponding to similar to 2,400 km depth) in the Mg-Si-Al-Fe-O-H system. Plumes of hot upwelling rock rooted at the base of the lower mantle have been proposed as a possible origin of hotspot volcanoes. The hydrous Fe-rich HH1-phase, if included into the material of upwelling plumes, will decompose on its rising to the upper part of the lower mantle and release water. Our results should provide constraints on water storage in the deep lower mantle and have implications for deep mantle dynamics.

58 GEOSCIENCES↗
DOE OSTI2016

Observation of dynamic equilibrium cluster phase in nanoparticle-polymer system

Small-angle neutron scattering (SANS) and dynamic light scattering (DLS) have been used to investigate the existence of a cluster phase in a nanoparticle-polymer system. The nanoparticle-polymer system shows an interesting reentrant phase behavior where the charge stabilized silica nanoparticles undergo particle clustering and back to individual nanoparticles as a function of polymer concentration. This kind of phase behavior is believed to be directed by opposing attractive and repulsive interactions present in the system. The phase behavior shows two narrow regions of polymer concentration immediately before and after the two-phase formation indicating the possibility of the existence of some equilibrium clusters. DLS results show a much higher size of particles than individuals in these two regions which remains unchanged even after dilution. The SANS data show the evolution of attraction with increased volume fraction of the particles supporting the dynamic nature of these clusters.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Thermal annealing dynamics of carbon-coated LiFePO{sub 4} nanoparticles studied by in-situ analysis

The thermal behavior of core-shell carbon-coated lithium iron phosphate (LiFePO{sub 4}-C) nanoparticles made by flame spray pyrolysis (FSP) during annealing was investigated by in-situ transmission electron microscopy (TEM), in-situ X-ray powder diffraction (XRD) as well as ex-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Crystallization of the initially glassy LiFePO{sub 4}-C nanoparticles starts at quite low temperatures (T=400 °C), forming single crystals inside the confinement of the carbon shell. Upon increasing the temperature to T≥700 °C, LiFePO{sub 4} starts to diffuse through the carbon shell resulting in cavities inside the mostly intact carbon shell. By increasing the temperature further to T≥800 °C, the initial core-shell morphology converts into open carbon shells (flakes and cenospheres) and bulky LiFePO{sub 4} particles (diameter in the range 300–400 nm), in agreement with ex-situ experiments. - Graphical abstract: TEM images of a typical sample area recorded at room temperature and after heating in-situ heating reveal the growth of particles and the formation of empty carbon cages. - Highlights: • LiFePO{sub 4} coated by a carbon shell is produced by flame spray pyrolysis. • The amorphous LiFePO{sub 4} starts to crystallize at 400 °C as revealed by in-situ XRD. • Crystal growth was visualized by TEM heating experiments. • The formation of empty carbon cages starts at 700 °C.

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

Thermoelastic properties of tungsten at simultaneous high pressure and temperature

In this work, the compressional ( P ) and shear wave velocities ( S ) and unit cell volumes (densities) of polycrystalline tungsten (W) have been measured simultaneously up to 10.5 GPa and 1073 K using ultrasonic interferometry in conjunction with x-ray diffraction and x-radiography techniques. Thermoelastic properties of W were derived using different methods. We obtained the isothermal bulk modulus K T 0 = 310.3(1.5) GPa, its pressure derivative K ' T 0 = 4.4(3), its temperature derivative at constant pressure ( ∂ K T / ∂ T ) P = – 0.0138 ( 1 ) GPa K – 1 and at constant volume ( ∂ K T / ∂ T ) V = – 0.0050 GPa K – 1 , the thermal expansion α ( 0, T ) = 1.02(27) × 10 –5 + 7.39(3.2) × 10 –9 T (K –1 ), as well as the pressure derivative of thermal expansion ( ∂ α / ∂ P ) T = – 1.44 ( 1 ) × 10 – 7 K – 1 GP a – 1 based on the high-temperature Birch–Murnaghan equation of state (EOS), the Vinet EOS, and thermal pressure approach. Finite strain analysis allowed us to derive the elastic properties and their pressure/temperature derivatives independent of the choice of pressure scale. A least-squares fitting yielded K S 0 = 314.5(2.5) GPa, K S 0 ' = 4.45(9), (∂ K S /∂ T ) P = – 0.0076(6) GPa K –1 , G 0 = 162.4(9) GPa, G 0 ' = 1.8(1), (∂ G /∂ T ) P = – 0.0175(9) GPa K –1 , and α 298 K = 1.23 × 10 – 5 K – 1 . Fitting current data to the Mie–Grüneisen–Debye EOS with derived θ 0 = 383.4 K yielded γ 0 = 1.81 ( 6 ) and q = 0.3 . The thermoelastic parameters obtained from various approaches are consistent with one another and comparable with previous results within uncertainties. Our current study provides a complete and self-consistent dataset for the thermoelastic properties of tungsten at high P – T conditions, which is important to improve the theoretical modeling of these materials under dynamic conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-pressure phase transition in 3-D printed nanolamellar high-entropy alloy by imaging and simulation insights

Abstract We report on the high-resolution imaging and molecular dynamics simulations of a 3D-printed eutectic high-entropy alloy (EHEA) Ni 40 Co 20 Fe 10 Cr 10 Al 18 W 2 consisting of nanolamellar BCC and FCC phases. The direct lattice imaging of 3D-printed samples shows the Kurdjumov–Sachs (K–S) orientation relation {111} FCC parallel to {110} BCC planes in the dual-phase lamellae. Unlike traditional iron and steels, this alloy shows an irreversible BCC-to-FCC phase transformation under high pressures. The nanolamellar morphology is maintained after pressure cycling to 30 GPa, and nano-diffraction studies show both layers to be in the FCC phase. The chemical compositions of the dual-phase lamellae after pressure recovery remain unchanged, suggesting a diffusion-less BCC–FCC transformation in this EHEA. The lattice imaging of the pressure-recovered sample does not show any specific orientation relation between the two resulting FCC phases, indicating that many grain orientations are produced during the BCC–FCC phase transformation. Molecular dynamics simulations on phase transformation in a nanolamellar BCC/FCC in K–S orientation show that phase transformation from BCC to FCC is completed under high pressures, and the FCC phase is retained on decompression aided by the stable interfaces. Our work elucidates the irreversible phase transformation under static compression, providing an understanding of the orientation relationships in 3-D printed EHEA under high pressures.

3-D Printing↗
DOE OSTI2023

Sterically Encumbered Heteroleptic Copper(I) β-Diketiminate Complexes with Extended Excited-State Lifetimes

One of the main challenges in developing effective copper(I) photosensitizers is their short excited-state lifetimes, usually attributed to structural distortion upon light excitation. We have previously introduced copper(I) charge-transfer chromophores of the general formula Cu(N^N)(ArNacNac), where N^N is a conjugated diimine ligand and ArNacNac is a substituted β-diketiminate ligand. These chromophores were promising regarding their tunable redox potentials and intense visible absorption but were ineffective as photosensitizers, presumably due to short excited-state lifetimes. Here, we introduce sterically crowded analogues of these heteroleptic chromophores with bulky alkyl substituents on the N^N and/or ArNacNac ligand. Structural analysis was combined with electrochemical and photophysical characterization, including ultrafast transient absorption (UFTA) spectroscopy to investigate the effects of the alkyl groups on the excited-state lifetimes of the complexes. The molecular structures determined by single-crystal X-ray diffraction display more distortion in the ground state as alkyl substituents are introduced into the phenanthroline or the NacNac ligand, showing smaller τ 4 values due to the steric hindrance. UFTA measurements were carried out to determine the excited-state dynamics. Sterically encumbered Cu5 and Cu6 display excited-state lifetimes 15–20 times longer than unsubstituted complex Cu1, likely indicating that the incorporation of bulky alkyl substituents inhibits the pseudo-Jahn–Teller (PJT) flattening distortion in the excited state. Furthermore, this work suggests that the steric properties of these heteroleptic copper(I) charge-transfer chromophores can be readily modified and that the excited-state dynamics are strongly responsive to these modifications.

14 SOLAR ENERGY↗
DOE OSTI2022

13 C ENDOR Characterization of the Central Carbon within the Nitrogenase Catalytic Cofactor Indicates That the CFe 6 Core Is a Stabilizing “Heart of Steel”

Substrates and inhibitors of Mo-dependent nitrogenase bind and react at Fe ions of the active-site FeMo-cofactor [7Fe–9S–C–Mo–homocitrate] contained within the MoFe protein α-subunit. The cofactor contains a CFe 6 core, a carbon centered within a trigonal prism of six Fe, whose role in catalysis is unknown. Targeted 13 C labeling of the carbon enables electron-nuclear double resonance (ENDOR) spectroscopy to sensitively monitor the electronic properties of the Fe–C bonds and the spin-coupling scheme adopted by the FeMo-cofactor metal ions. Here this report compares 13 CFe 6 ENDOR measurements for (i) the wild-type protein resting state (E 0 ; α-Val 70 ) to those of (ii) α-Ile 70 , (iii) α-Ala 70 -substituted proteins; (iv) crystallographically characterized CO-inhibited “hi-CO” state; (v) E 4 (4H) Janus intermediate, activated for N 2 binding/reduction by accumulation of 4[ e– /H + ]; (vi) E 4 (2H)* state containing a doubly reduced FeMo-cofactor without Fe-bound substrates; and (vii) propargyl alcohol reduction intermediate having allyl alcohol bound as a ferracycle to FeMo-cofactor Fe6. All states examined, both S = 1/2 and 3/2 exhibited near-zero 13 C isotropic hyperfine coupling constants, $^Ca$ = [-1.3 ↔ +2.7] MHz. Density functional theory computations and natural bond orbital analysis of the Fe-C bonds show that this occurs because a (3 spin-up/3 spin-down) spin-exchange configuration of CFe 6 Fe-ion spins produces cancellation of large spin-transfers to carbon in each Fe–C bond. Previous X-ray diffraction and DFT both indicate that trigonal-prismatic geometry around carbon is maintained with high precision in all these states. The persistent structure and Fe–C bonding of the CFe 6 core indicate that it does not provide a functionally dynamic (hemilabile) “beating heart”-instead it acts as “a heart of steel”, stabilizing the structure of the FeMo-cofactor-active site during nitrogenase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High-speed Synchrotron X-ray Imaging of Laser Powder Bed Fusion Process

In additive manufacturing (AM) processes, materials are selectively added in layer-wise fashion to build three-dimensional objects. This approach provides several advantages over conventional manufacturing, including the ability to manufacture complex parts, design flexibility, shorter lead times, reduced inventory of spares, and on-demand manufacturing [1]. With these advantages, applications of AM are increasing rapidly in the medical, aerospace, automobile, and defense industries [2, 3]. Currently, laser powder bed fusion (LPBF) is the most extensively used AM technique for manufacturing metal parts. In a typical LPBF process, a high-power laser beam is scanned across a thin layer of powder, melting and subsequently fusing it to the previous layer. Highly transient interactions between the laser, powder particles, and the bottom layer lead to defects in the AM materials. These defects include porosity, residual stresses, surface roughness, and undesirable microstructures [1, 4]. Additionally, several in situ techniques have been developed to capture these interactions in real time, including high-speed visible light and infra-red imaging [5]. However these techniques are limited to surface observations. Most of the important phenomena that govern the quality of the AM parts, such as dynamics of the vapor depression and melt pool, occur sub-surface and hence cannot be captured using traditional optical techniques. Recently, a synchrotron-based high-speed X-ray imaging technique has been developed to record the sub-surface dynamics of metallic materials during the LPBF process. The unprecedented spatial and temporal resolutions afforded by the synchrotron sources allow direct observation of many important phenomena in AM for the first time [6–9]. Further, high-speed X-ray diffraction and optical imaging techniques are also being applied to capture the crystallographic and thermal information of the material, respectively, as they undergo melting, solidification, and cooling [6, 9]. In this contribution, we introduce the recent developments at the Advanced Photon Source (APS) for in situ and operando study of LPBF processes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Anticollinear order and degeneracy lifting in square lattice antiferromagnet LaSrCrO 4

In this work, we report the static and dynamic magnetic properties of LaSrCrO 4 , a seemingly canonical spin-3/2 square-lattice antiferromagnet that exhibits frustration between magnetic layers—owing to their AB stacking—and offers a rare testbed to investigate accidental-degeneracy lifting in magnetism. Neutron diffraction experiments on single-crystal samples uncover a remarkable anticollinear magnetic order below T N = 170 K characterized by a Néel arrangement of the spins within each layer and an orthogonal arrangement between adjacent layers. To understand the origin of this unusual magnetic structure, we analyze the spin-wave excitation spectrum by means of inelastic neutron scattering and bulk measurements. A spectral gap of 0.5 meV, along with a spin-flop transition at 3.2 T, reflect the energy scale associated with the degeneracy-lifting. A minimal model to explain these observations requires both a positive biquadratic interlayer exchange and dipolar interactions, both of which are on the order of 10 –4 meV, only a few parts per million of the dominant exchange interaction J 1 ≈11 meV. These results provide direct evidence for the selection of a noncollinear magnetic structure by the combined effect of two distinct degeneracy lifting interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Multislice forward modeling of coherent surface scattering imaging on surface and interfacial structures

To study nanostructures on substrates, surface-sensitive reflection-geometry scattering techniques such as grazing incident small angle X-ray scattering are commonly used to yield an averaged statistical structural information of the surface sample. Grazing incidence geometry can probe the absolute three-dimensional structural morphology of the sample if a highly coherent beam is used. Coherent surface scattering imaging (CSSI) is a powerful yet non-invasive technique similar to coherent X-ray diffractive imaging (CDI) but performed at small angles and grazing-incidence reflection geometry. A challenge with CSSI is that conventional CDI reconstruction techniques cannot be directly applied to CSSI because the Fourier-transform-based forward models cannot reproduce the dynamical scattering phenomenon near the critical angle of total external reflection of the substrate-supported samples. To overcome this challenge, we have developed a multislice forward model which can successfully simulate the dynamical or multi-beam scattering generated from surface structures and the underlying substrate. The forward model is also demonstrated to be able to reconstruct an elongated 3D pattern from a single shot scattering image in the CSSI geometry through fast-performing CUDA-assisted PyTorch optimization with automatic differentiation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗