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At least 577 records · Page 32

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DOE OSTI2021

High-field spin-flop state in green dioptase

The high-field magnetic properties and magnetic order of the gem mineral green dioptase Cu 6 [Si 6 O 18 ] .6 H 2 O have been studied by means of single-crystal neutron diffraction in magnetic fields up to 21 T and magnetization measurements up to 30 T. In zero field, the Cu 2+ moments in the antiferromagnetic chains are oriented along the c axis with a small off-axis tilt. For a field applied parallel to the c axis, the magnetization shows a spin-flop-like transition at B*=12.2 T at 1.5 K. Neutron diffraction experiments show a smooth behavior in the intensities of the magnetic reflections without any change in the periodicity of the magnetic structure. Bulk and microscopic observations are well described by a model of ferromagnetically coupled antiferromagnetic X X Z spin-$\frac{1}{2}$ chains, taking into account a change of the local easy-axis direction. We demonstrate that the magnetic structure evolves smoothly from a deformed Néel state at low fields to a deformed spin-flop state in a high field via a strong crossover around B*. The results are generalized for different values of interchain coupling and spin anisotropy.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Suppression of ferromagnetism governed by a critical lattice parameter in CeTiGe 3 with hydrostatic pressure or V substitution

We combine structural and magnetic measurements to compare the different magnetic phase diagrams between the pressure and substitution studies in CeTiGe 3 . We report on the structural, magnetic, and electrical transport properties of single crystals of CeTi 1–x V x Ge 3 (x = 0, 0.1, 0.2, 0.3, 0.4, 0.9, and 1), and of polycrystalline samples (x = 0.5, 0.6, 0.7, 0.8), as well as structural properties of CeTiGe 3 under pressure up to 9 GPa. The ferromagnetic ordering in CeTiGe 3 is suppressed with V doping in CeTi 1–x V x Ge 3 , and suggests a possible ferromagnetic quantum critical point near x = 0.45. We perform a detailed crystalline electric field (CEF) analysis, and the magnetic susceptibility data in pure CeTiGe 3 and CeVGe 3 can be well explained by the CEF model. The proposed CEF energy levels suggest that there is a gradual change of the ground state from |±5/2 in CeTiGe 3 to |±1/2 in CeVGe 3 , and a suppression of CEF splitting energies near the quantum critical region. When hydrostatic pressure is used instead of chemical substitution, the quantum critical point is avoided by the appearance of magnetic phases above around 4.1 GPa. In the substitution study, the ferromagnetic and antiferromagnetic regions are well separated, whereas they touch in the pressure study. We observe a different trend in the temperature dependence of the resistivity maximum in both studies, suggesting that the CEF splitting energy is suppressed by V substitution but enhanced by pressure. Here, we also observe different responses in lattice constants between the two studies, highlighting the fact that substitution effects cannot be reduced to chemical pressure effects only. Nevertheless, when the magnetic phase diagrams of both hydrostatic pressure and substitution are compared, we find a common critical lattice constant c = 5.78 Å where the ferromagnetic ordering is suppressed in both studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Generalized analytical and numerical modeling of optical second harmonic generation in anisotropic crystals and complex heterostructures using #SHAARP package

Optical second harmonic generation (SHG) is a nonlinear optical effect widely used for nonlinear optical microscopy and laser frequency conversion. The closed-form analytical solution of the nonlinear optical responses is essential for evaluating the optical responses of new materials whose optical properties are unknown a priori. Many approximations have therefore been employed in the existing analytical approaches, such as slowly varying approximation, weak reflection of the nonlinear polarization, transparent medium, high crystallographic symmetry, Kleinman symmetry, easy crystal orientation along a high-symmetry direction, phase matching conditions and negligible interference among nonlinear waves, which may lead to large errors in the reported material properties. To avoid these approximations, here we have developed an open-source package named Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP) for single interface (si) and in multilayers (ml) for homogeneous crystals. The reliability and accuracy are established by experimentally benchmarking with both the SHG polarimetry and Maker fringes predicted from the package using standard materials. SHAARP.si and SHAARP.ml are available through GitHub https://github.com/Rui-Zu/SHAARP and https://github.com/bzw133/SHAARP.ml, respectively.

complex systems↗

DOE OSTI2020

Magnetic structure of Fe 16 N 2 determined by polarized neutron diffraction on thin-film samples

Strain-free Fe 16 N 2 thin films were obtained on MgO (001) single-crystal substrates with Cr seed layers. Additionally, x-ray diffraction and transmission electron microscopy confirmed that the film is textured in all three spatial directions with crystallographic orientation determined by epitaxial constraints from the substrate. Average grain size was estimated to be in the range of tens of nanometers. Ten pieces of 40-nm-thick Fe 16 N 2 thin-film samples were stacked together for half-polarized neutron diffraction study at room temperature. A total of six reflections were usable, from which the magnetic structure of Fe 16 N 2 was determined and compared to existing models. Contrary to most electronic structure calculations, the present results suggest that the magnetic moment of Fe atoms at the 8h site is large and larger than that of the 4d site. Our results support the giant magnetization of Fe 16 N 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2024

The surface chemistry of cuprous oxide

The chemical and electronic properties of copper combined with its large natural abundance lend this material to impact a wide range of technological applications, including heterogeneous catalysis. The reactivity of copper in its Cu 1+ oxidation state makes this specific configuration relevant in various chemical reactions, but the facile redox properties of copper make the isolation of individual states for fundamental studies difficult. Here, in this study, we review three Cu 2 O model systems used to study the interaction of Cu 1+ with small molecules making use of surface science techniques: Cu 2 O/Cu(111), thin polycrystalline Cu 2 O films on Cu foil, and bulk Cu 2 O crystals. Advantages and disadvantages of each system are discussed and exemplified through case studies of chemical adsorption and reactivity studies.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Orthorhombic distortion drives orbital ordering in the antiferromagnetic 3$d$ 1 Mott insulator PrTiO 3

The orbital, which represents the shape of the electron cloud, very often strongly influences the manifestation of various exotic phenomena, e.g., magnetism, metal-insulator transition, colossal magnetoresistance, unconventional superconductivity, etc. in solid-state systems. The observation of the antiferromagnetism in $RE$TiO 3 ($RE$ = rare-earth) series has been puzzling since the celebrated Kugel-Khomskii model of spin-orbital superexchange predicts ferromagnetism in an orbitally degenerate $d$ 1 system. Further, the existence of the orbitally ordered vs. orbital liquid phase in both antiferromagnetic and paramagnetic phase have been unsettled issues thus far. To address these longstanding questions, we investigate single crystalline film of PrTiO 3 . Our synchrotron x-ray diffraction measurements confirm the retention of bulklike orthorhombic ($D_{2h}$) symmetry in the thin film geometry. We observe similar x-ray linear dichroism signal in both paramagnetic and antiferromagnetic phase, which can be accounted by ferro-orbital ordering (FOO). While the presence of $D_{2h}$ crystal field does not guarantee lifting of orbital degeneracy always, we find it to be strong enough in these rare-earth titanates, leading to the FOO state. Thus, our work demonstrates the orthorhombic distortion is the driving force for the orbital ordering of antiferromagnetic $RE$TiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Analytical model for laser-induced transient grating measurements of thermal diffusivity in non-opaque materials

The thermal transport and elastic properties of materials are often measured using the laser-induced transient grating spectroscopy (TGS) technique. The analysis of the TGS signal usually involves fitting well-known expressions, derived assuming the limiting cases of opaque or transparent materials, to the measured data. In this paper, the system of thermoelastic equations is analytically solved for an isotropic homogeneous material assuming finite laser penetration depth, which is an important consideration when the penetration depth is on the order of the acoustic wavelength. The need to use such a solution is discussed and compared to the expression for opaque material. The solution is benchmarked against TGS signal measured on single-crystal silicon with {100} surface orientation and is found to significantly improve the accuracy of the calculated thermal diffusivity as compared to using the expression for opaque material.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Anion Exchange Ionomers: Impact of Chemistry on Thin-Film Properties

Ionomer thin-films (i.e., 20–100 nm) on supports serve as model systems to understand ionomer-catalyst interfacial behavior as well as the confinement-driven deviation in properties from bulk membranes. While ionomer thin-films have been examined for proton exchange ionomers, the thin-film properties of anion exchange ionomers (AEIs) remain largely unexplored. More importantly, delineating the convoluted impact of chemistry and confinement on thin-film morphology and hydration is of interest to advancing the field on functional ionic interfaces. In this work, these aspects are studied by using AEIs of different backbones (perfluorinated, aliphatic, and aromatic) and side chains (various lengths, and single versus dual functional groups). Quartz-crystal microbalance and spectroscopic ellipsometry are used to analyze density and coupled with calculated free volume fraction of thin-films to provide insights on their gas transport properties. AEI side-chain's chemical character plays a key role in how confinement modulates hydration (in thin-film versus bulk). Overall, the results elucidate the effects of backbone, side-chain chemistry versus anion/cation type in the confinement-driven changes in thin-film morphology and swelling. This study also provides new insights for tuning AEI transport functionalities at interfaces via chemistry, which can benefit the design and development of electrode-ionomers for alkaline membrane-based energy systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

De novo design of transmembrane β barrels

Transmembrane β-barrel proteins (TMBs) are of great interest for single-molecule analytical technologies because they can spontaneously fold and insert into membranes and form stable pores, but the range of pore properties that can be achieved by repurposing natural TMBs is limited. We leverage the power of de novo computational design coupled with a “hypothesis, design, and test” approach to determine TMB design principles, notably, the importance of negative design to slow β-sheet assembly. We design new eight-stranded TMBs, with no homology to known TMBs, that insert and fold reversibly into synthetic lipid membranes and have nuclear magnetic resonance and x-ray crystal structures very similar to the computational models. These advances should enable the custom design of pores for a wide range of applications.

Vorobieva, Anastassia A.↗

DOE OSTI2021

Effects of nitrogen on tungsten surfaces investigated with low energy ion scattering

The effect of nitrogen on the surfaces of polycrystalline ITER-grade tungsten and a tungsten single crystal were studied with low energy ion scattering (LEIS) and direct recoil spectroscopy (DRS). LEIS and DRS measurements on both tungsten surfaces were performed in an ultra-high vacuum system as various quantities of N 2 were introduced into the chamber through a variable leak valve. The obtained ion energy spectra reveal that nitrogen was readily adsorbed onto the surface, in turn limiting the amount of hydrogen that could be adsorbed onto the surface. These results not only provide insight into how the presence of nitrogen on tungsten surfaces may play a role in hydrogen adsorption and retention, but also serve to benchmark models being developed to describe the H-N-W system.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Seismic Visibility of Eclogite in the Earth’s Upper Mantle—Implications From High Pressure‐Temperature Single‐Crystal Elastic Properties of Omphacite

Abstract Identifying and locating the geochemical and geophysical heterogeneities in the Earth’s interior is one of the most important and challenging tasks for the deep Earth scientists. Subducted oceanic crust metamorphizes into the dense eclogite in the upper mantle and is considered as a major cause of geochemical and geophysical heterogeneities in the deep Earth. In order to detect eclogitic materials inside the Earth, precise measurements of the high pressure‐temperature single‐crystal elasticity of major minerals in eclogite are thus exceedingly important. Omphacite, a Na,Al‐bearing clinopyroxene, constitutes up to 75 vol% of eclogite. In the present study, we performed the first high pressure‐temperature single‐crystal elasticity measurements of omphacite using Brillouin spectroscopy. Utilizing the finite‐strain approach, we obtained the following thermoelastic parameters for omphacite: K S0 ’ = 4.5(1), G 0 ’ = 1.53(5), ∂K S0 /∂ T = −0.029(5) GPa/K, ∂G 0 /∂ T = −0.013(5) GPa/K, with K S0 = 123(3) GPa, G 0 = 74(2) GPa, and ρ 0 = 3.34(1) g/cm 3 . We found that the seismic velocities of undeformed eclogite are similar to pyrolite at the depths of 200–300 and 410–500 km, thus eclogite is seismically invisible at these depths. Combined with the lattice‐preferred orientations of the omphacite in naturally deformed eclogites, we also modeled seismic anisotropy of eclogite at various pressure‐temperature conditions. A 10 km thick subducted eclogitic crust can result in ∼0.2 s shear wave splitting in the Earth’s upper mantle.

Hao, Ming↗

DOE OSTI2024

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗

DOE OSTI2022

Dihydrooxazine Byproduct of a McMurry–Melton Reaction en Route to a Synthetic Bacteriochlorin

A synthetic route to gem-dimethyl-substituted bacteriochlorins—models of native bacteriochlorophylls—relies on the formation of a dihydrodipyrrin precursor via a series of established reactions: van Leusen pyrrole formation, Vilsmeier formylation, Henry reaction, borohydride reduction, Michael addition, and McMurry–Melton pyrroline formation. The latter is the least known of the series. Here, the McMurry–Melton reaction of a 2-(6-oxo-2-nitrohexyl)pyrrole in the presence of TiCl3 and an ammonium acetate buffer formed the expected Δ1-pyrroline, as well as an unexpected polar, cyclic byproduct (a 5,6-dihydro-4H-1,2-oxazin-6-ol), each attached to the 2-methylpyrrole unit. Both species were characterized by single-crystal X-ray diffraction. The McMurry–Melton reaction is a type of intercepted Nef reaction (the transformation of a nitroalkyl motif into a carbonyl group), where both the Δ1-pyrroline and the dihydrooxazine derive from the reaction of the nitrogen derived from the nitro group upon complete or partial reductive deoxygenation, respectively, with the γ-keto group. The report also considers competing Nef and McMurry–Melton reactions, the nature of available TiCl3 reagents, and the use of ammonium acetate for buffering the TiCl3/HCl reagent.

Tran, Vy-Phuong↗

DOE OSTI2023

Thickness-Dependent Thermal Conductivity and Phonon Mean Free Path Distribution in Single-Crystalline Barium Titanate

Nanosized perovskite ferroelectrics are widely employed in several electromechanical, photonics, and thermoelectric applications. Scaling of ferroelectric materials entails a severe reduction in the lattice (phonon) thermal conductivity, particularly at sub-100 nm length scales. Such thermal conductivity reduction can be accurately predicted using the information of phonon mean free path (MFP) distribution. The current understanding of phonon MFP distribution in perovskite ferroelectrics is still inconclusive despite the critical thermal management implications. Here, high-quality single-crystalline barium titanate (BTO) thin films, a representative perovskite ferroelectric material, are grown at several thicknesses. Using experimental thermal conductivity measurements and first-principles based modeling (including four-phonon scattering), the phonon MFP distribution is determined in BTO. The simulation results agree with the measured thickness-dependent thermal conductivity. The results show that the phonons with sub-100 nm MFP dominate the thermal transport in BTO, and phonons with MFP exceeding 10 nm contribute ≈35% to the total thermal conductivity, in significant contrast to previously published experimental results. The experimentally validated phonon MFP distribution is consistent with the theoretical predictions of other complex crystals with strong anharmonicity. This work paves the way for thermal management in nanostructured and ferroelectric-domain-engineered systems for oxide perovskite-based functional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Pressure tuning of Kitaev spin liquid candidate Na 3 Co 2 SbO 6

The search for Kitaev’s quantum spin liquid in real materials has recently expanded with the prediction that honeycomb lattices of divalent, high-spin cobalt ions could host the dominant bond-dependent exchange interactions required to stabilize the elusive entangled quantum state. The layered honeycomb Na 3 Co 2 SbO 6 has been singled out as a leading candidate provided that the trigonal crystal field acting on Co 3d orbitals, which enhances non-Kitaev exchange interactions between $J$ eff = $\frac{1}{2}$ spin-orbital pseudospins, is reduced. Here we show that applied pressure leads to anisotropic compression of the layered structure, significantly reducing the trigonal distortion of CoO 6 octahedra. Ferromagnetic correlations between pseudospins are enhanced in the spin-polarized (3 Tesla) phase up to about 60 GPa. Higher pressures drive a high-spin to low-spin transition destroying the $J$ eff = $\frac{1}{2}$ moments required to map the spin Hamiltonian into Kitaev’s model. The spin transition strongly suppresses the low-temperature magnetic susceptibility and appears to stabilize a paramagnetic phase driven by frustration. The possible emergence of frustrated magnetism of localized $S$ = $\frac{1}{2}$ moments opens the door for exploration of novel magnetic quantum states in compressed honeycomb lattices of divalent cobaltates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Scale and rate in CdS pressure-induced phase transition

Here, we describe recent efforts to improve our predictive modeling of rate-dependent behavior at, or near, a phase transition using molecular dynamics simulations. Cadmium sulfide (CdS) is a well-studied material that undergoes a solid-solid phase transition from wurtzite to rock salt structures between 3 and 9 GPa. Atomistic simulations are used to investigate the dominant transition mechanisms as a function of orientation, size and rate. We found that the final rock salt orientations were determined relative to the initial wurtzite orientation, and that these orientations were different for the two orientations and two pressure regimes studied. The CdS solid-solid phase transition is studied, for both a bulk single crystal and for polymer-encapsulated spherical nanoparticles of various sizes.

42 ENGINEERING↗

DOE OSTI2023

Time-temperature-stress superposition of PBX 9502 compressive creep data for lifetime predictions

The plastic-bonded explosive (PBX) 9502 is a viscoelastic, high-solids loaded polymer bound composite comprised of 95 weight% (wt%) TATB explosive crystals and 5 wt% FK-800 polymer binder. The uniaxial quasi-static mechanical properties have been studied and characterized extensively over 25+ years, including creep. Creep is the strain evolution over time as a result of an asymmetric load typically at temperatures above ambient. Creep measurements to failure can take excessively long periods of time depending on various factors including applied stress, temperature, and loading rate that render a single test to failure impossible. Using the principles of time-temperature-stress superposition (TTSSP), short-term creep tests at various applied stresses and temperatures can be used for long-term creep predictions. The TTSSP model shifts short-term test data using two factors, one for temperature and stress, creating a master curve at a reference test condition. The master curve can be shifted to predict the creep response at any desired test condition. PBX 9502 compression specimens were tested at three temperatures and various applied stresses. This work discusses the TTSSP analysis of PBX 9502 compressive creep data to create a single comprehensive master curve.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Time-Temperature-Stress Superposition of PBX 9502 Compressive Creep Data for Lifetime Predictions

36 MATERIALS SCIENCE↗