Structural basis for multifunctional roles of human Ints3 C-terminal domain
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Li, Jian↗
SEARCH · Engineering Papers
Results for “DOMAIN STRUCTURE”
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Probing ferroelectric domain structures and their switching dynamics in SrBi2Ta2O9 by in-situ electric biasing in transmission electron microscopy
Abstract Lead-free SrBi 2 Ta 2 O 9 (SBT) has been a promising ferroelectric material for various applications such as electronics and data storage due to its outstanding ferroelectric properties including high fatigue endurance and low leakage current. However, the atomic-scale domain structure and switching dynamics of ferroelectric SBT remain elusive. This study reveals that spontaneous polarization arises from canted bismuth-cation displacements, forming 90° and Ising-type 180° domain walls. Interestingly, topological pairs of ferroelectric vortex and antivortex connect ferroelectric boundaries where three domain walls converge. In situ electrical biasing transmission electron microscopy (TEM) reveals the dominance of 180° switching over 90°, where oxygen octahedral connectivity is protected by ferroelastic energy in the 90° domain wall. Consequently, all 180° domain walls and (anti)vortices are removed, leaving only 90° domain walls in the electrically poled states. Chemical deterioration along domain walls highlights vulnerability of SBT to ferroelectric fatigue. This study provides insight into crucial aspects for practical applications of SBT.
36 MATERIALS SCIENCE↗
Exploring Causal Physical Mechanisms via Non-Gaussian Linear Models and Deep Kernel Learning: Applications for Ferroelectric Domain Structures
Rapid emergence of multimodal imaging in scanning probe, electron, and optical microscopies has brought forth the challenge of understanding the information contained in these complex data sets, targeting the intrinsic correlations between different channels, and further exploring the underpinning causal physical mechanisms. Here, we develop such an analysis framework for Piezoresponse Force Microscopy. We argue that under certain conditions, we can bootstrap experimental observations with the prior knowledge of materials structure to get information on certain nonobserved properties, and demonstrate linear causal analysis for PFM observables. We further demonstrate that the strength of individual causal links between complex descriptors can be ascertained using the deep kernel learning (DKL) model. In this DKL analysis, we use the prior information on domain structure within the image to predict the physical properties. This analysis demonstrates the correlative relationships between morphology, piezoresponse, elastic property, etc., at nanoscale. The prediction of morphology and other physical parameters illustrates a mutual interaction between surface condition and physical properties in ferroelectric materials. Overall, this analysis is universal and can be extended to explore the correlative relationships of other multichannel data sets, and allow for high-fidelity reconstruction of underpinning functionalities and physical mechanisms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Advancing the Performance of Lithium-Rich Oxides in Cooperation with Inherent Complexities: Engineering Domain Structure
The nanodomain structure of lithium- and manganese-rich, composite cathode materials has been systematically altered through synthesis conditions while keeping larger-scale morphological differences to a minimum. Clear changes in electrochemical performance across the samples studied are observed, especially with respect to the anomalous impedance at low states-of-charge. Atomic-scale modeling, coupled to electrochemical measurements and physical characterization, reveals the local consequences of the high-voltage activation charge process as a function of specific domain structures. Furthermore, the results explain the influence of different postactivation structures on the insertion of Li-ions and the associated impedance during discharge. This work adds to our series of studies on lithium- and manganese-rich oxides, demonstrating that the inherent performance of LMRs can be greatly enhanced through rational, highly controlled synthetic strategies based on an understanding of synthesis–structure–property relationships across length scales.
25 ENERGY STORAGE↗
Ferroelectric switching pathways and domain structure of SrBi 2 (Ta,Nb) 2 O 9 from first principles
Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 B 2 O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2B2O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 B 2 O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Prediction method of basic domain structure in Fe3%Si(110) single crystal with grooved surface
This paper proposes the method to accurately predict the 180° basic domain width (D{sub w}) in demagnetized states of the grooved Fe3%Si(110) single crystal with the tilt angle of [001] out of the sheet surface (β). The evaluation of D{sub w} enables the estimation of the anomalous eddy current losses. In this paper, D{sub w} is optimized to minimize the magnetic Gibbs free energy represented by vector potentials using the finite element method and the conjugate gradient method. The μ*-method is adopted to approximate the magnetization relaxation. The stray field energy generated by the magnetic charges occurring on both grooves cross section and sheet surfaces is considered in our proposed method. The validity of the proposed method was confirmed by comparison with the observed D{sub w}. As a result, we could reveal the β dependence of D{sub w} against the groove depth. Moreover, the theoretical threshold of the domain refinement due to the grooves has been suggested.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hierarchical domain structures in buckled ferroelectric free sheets
Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.
36 MATERIALS SCIENCE↗
Structural and Biophysical Properties of a [4Fe-4S] Ferredoxin-Like Protein from Synechocystis sp. PCC 6803 with a Unique Two Domain Structure
Electron carrier proteins (ECPs), binding iron-sulfur clusters, are vital components within the intricate network of metabolic and photosynthetic reactions. They play a crucial role in the distribution of reducing equivalents. In Synechocystis sp. PCC 6803, the ECP network includes at least nine ferredoxins. Previous research, including global expression analyses and protein binding studies, has offered initial insights into the functional roles of individual ferredoxins within this network. This study primarily focuses on Ferredoxin 9 (slr2059). Through sequence analysis and computational modeling, Ferredoxin 9 emerges as a unique ECP with a distinctive two-domain architecture. It consists of a C-terminal iron-sulfur binding domain and an N-terminal domain with homology to Nil-domain proteins, connected by a structurally rigid 4-amino acid linker. Notably, in contrast to canonical [2Fe-2S] ferredoxins exemplified by PetF (ssl0020), which feature highly acidic surfaces facilitating electron transfer with photosystem I reaction centers, models of Ferredoxin 9 reveal a more neutral to basic protein surface. Using a combination of electron paramagnetic resonance spectroscopy and square-wave voltammetry on heterologously produced Ferredoxin 9, this study demonstrates that the protein coordinates 2x[4Fe-4S]2+/1+ redox-active and magnetically interacting clusters, with measured redox potentials of -420 +/- 9 mV and -516 +/- 10 mV vs SHE. A more in-depth analysis of Fdx9's unique structure and protein sequence suggests that this type of Nil-2[4Fe-4S] multi-domain ferredoxin is well conserved in cyanobacteria, bearing structural similarities to proteins involved in homocysteine synthesis in methanogens.
cyanobacteria↗
Domain Structures of Ni and NiFe (Oxy)Hydroxide Oxygen-Evolution Catalysts from X-ray Pair Distribution Function Analysis
Ni-Fe (oxy)hydroxides, Ni( i-z )Fe z O x H y , are among the fastest-known water oxidation catalysts in alkaline media on a per-cation basis. At current densities relevant for electrolysis (e.g., >0.5 A/cm( -2 )), mass and electron transport through catalyst films with high mass loading are critical and depend substantially on the extended and intermediate catalyst architecture. We use X-ray pair distribution function (PDF) analysis to determine the intermediate nanostructures of electrodeposited Ni( i-z )Fe z O x H y films. We report the effects of electrodeposition technique (pulsed versus continuous), electrochemical cycling, and Fe content on the structure of the catalyst film. The PDF patterns for Ni( i-z )Fe z O x H y films are best simulated by model structures consisting of brucite-like β-Ni(OH) 2 fragments 1 to 3 layers in thickness. Only the oxidation state of the film significantly affects the intralayer scattering behavior (i.e., metal-oxygen bond distance). The interlayer interactions, however, are affected by Fe content and deposition conditions. The domain size of many of the systems are similar, extending to similar to ~5 nm, which are best modeled by sheets containing upward of similar to ~250 metal cations. Smaller domains were found for films deposited through a larger number of electrochemical cathodic current pulses. Films can be cycled between as-deposited, oxidized, and reduced states, with minimal loss of intrasheet coherence, indicating a degree of structural stability. We estimate heterogeneity in the domain structures by modeling the PDF data to linear combinations of oxyhydroxide fragments with different sizes and numbers of layers.
36 MATERIALS SCIENCE↗
Identifying ferroelectric phase and domain structure using angle-resolved piezoresponse force microscopy
We used angle-resolved piezoresponse force microscopy (AR-PFM), vertical PFM (VPFM), and electron backscatter diffraction (EBSD) to provide a systematic interpretation of domain patterns in polycrystalline, near-morphotropic lead zirconate titanate. This material was used to illustrate the power of AR-PFM methods in resolving complex domain patterns where multiple phases may be present. AR-PFM was carried out with a 30° rotation interval, and the resulting data were analysed to identify the orientation of the underlying axis of piezoelectricity. The additional information provided by AR-PFM was studied, comparing its capabilities to those of 3-dimensional PFM, consisting of one VPFM image and two orthogonal lateral PFM (LPFM) images. We show that, in certain conditions, using AR-PFM can identify the phases present at the sub-grain scale. This was confirmed using VPFM and EBSD data. Furthermore, the method can discriminate laminated domain patterns that appear similar in VPFM and can reliably expose domain patterns that may not be seen in LPFM data from a single orientation, or even in 3D PFM data.
36 MATERIALS SCIENCE↗
Modulating domain structures in Al2O3-based oxide heterostructures
Highlights: • The trigonal-structure Al{sub 2}O{sub 3} nanotubes and orthorhombic-structure Al{sub 2}O{sub 3} nanosheets are successfully synthesized under high temperature and analyzed based on the electron microscopy. • More importantly, the unexpected Mg-Al-O/Al{sub 2}O{sub 3} heterostructures nucleate, whereas the orthorhombic-structure Al{sub 2}O{sub 3} can effectively modulate the occurrence of monoclinic domains in Mg-Al-O. • This work may provide a meaningful insight for growing specific epitaxial films with suitable alumina substrate. - Abstract: Metal oxide has been the focus of research for decades. In this work, besides the trigonal-structure Al{sub 2}O{sub 3} nanotubes and orthorhombic-structure Al{sub 2}O{sub 3} nanosheets, novel Mg-Al-O/Al{sub 2}O{sub 3} heterostructure nanowires were successfully synthesized at high temperature. The structural characteristics of these oxides were investigated based on electron microscopy and group theory analysis. More importantly, it was found that incorporating the orthorhombic-structure Al{sub 2}O{sub 3} could effectively modulate the occurrence of monoclinic domains and thus the related properties of Mg-Al-O/Al{sub 2}O{sub 3} heterostructures. This work provides a reference for understanding and modulating the complex structures with multiple domain variants in Mg-Al-O oxides.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Effect of substrate rotation on domain structure and magnetic relaxation in magnetic antidot lattice arrays
Microdimensional triangular magnetic antidot lattice arrays were prepared by varying the speed of substrate rotation. The pre-deposition patterning has been performed using photolithography technique followed by a post-deposition lift-off. Surface morphology taken by atomic force microscopy depicted that the growth mechanism of the grains changes from chain like formation to island structures due to the substrate rotation. Study of magnetization reversal via magneto optic Kerr effect based microscopy revealed reduction of uniaxial anisotropy and increase in domain size with substrate rotation. The relaxation measured under constant magnetic field becomes faster with rotation of the substrate during deposition. The nature of relaxation for the non-rotating sample can be described by a double exponential decay. However, the relaxation for the sample with substrate rotation is well described either by a double exponential or a Fatuzzo-Labrune like single exponential decay, which increases in applied field.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Characterization of domain structure in one-dimensional SrRuO{sub 3} nanostructure using synchrotron x-ray microdiffraction
SrRuO{sub 3} (SRO) thin films with a geometric shape of one-dimensional stripes can be epitaxially grown on a SrTiO{sub 3} (STO) substrate. Conventional X-ray reciprocal space map (RSM) measurements revealed that the stripes consist of multiple crystallographic domains. We performed synchrotron X-ray microdiffraction measurements to determine whether the single stripe of the SRO has a single crystallographic domain or not. Spacing between stripes is ~200 nm that is comparable to a beam size available for the microdiffraction. The synchrotron X-ray microdiffraction experiment was performed at BL13XU, SPring-8. RSMs of asymmetric diffractions around STO 204 reflection were measured by a broad-beam (200 × 200 µm{sup 2}) and the sub-micro-beam (250(h) × 190(v) nm{sup 2}). Both SRO 260 and 620 are seen in the RSM measured by the broad-beam due to the crystallographic twinning. On the other hand, only SRO 620 is observed in the RSM measured by the sub-micro-beam. The result shows the domain length of the single stripe SRO thin film is longer than the vertical beam size of 190 nm.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Orientation control and domain structure analysis of {100}-oriented epitaxial ferroelectric orthorhombic HfO{sub 2}-based thin films
Orientation control of {100}-oriented epitaxial orthorhombic 0.07YO{sub 1.5}-0.93HfO{sub 2} films grown by pulsed laser deposition was investigated. To achieve in-plane lattice matching, indium tin oxide (ITO) and yttria-stabilized zirconia (YSZ) were selected as underlying layers. We obtained (100)- and (001)/(010)-oriented films on ITO and YSZ, respectively. Ferroelastic domain formation was confirmed for both films by X-ray diffraction using the superlattice diffraction that appeared only for the orthorhombic symmetry. The formation of ferroelastic domains is believed to be induced by the tetragonal–orthorhombic phase transition upon cooling the films after deposition. The present results demonstrate that the orientation of HfO{sub 2}-based ferroelectric films can be controlled in the same manner as that of ferroelectric films composed of conventional perovskite-type material such as Pb(Zr, Ti)O{sub 3} and BiFeO{sub 3}.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Surface topography and crystal and domain structures of films of ferroelectric copolymer of vinylidene difluoride and trifluoroethylene
The crystallization of a copolymer from a solution at room temperature is found to lead to the formation of a metastable structure, characterized by the coexistence of ferroelectric and paraelectric phases. The fraction of the latter decreases after annealing above the Curie point. Atomic force microscopy (AFM) has revealed a difference in the surface topographies between the films contacting with air and the films contacting with a glass substrate. The microstructure of copolymer chains has been investigated by {sup 19}F NMR spectroscopy. The chain fragments with “defect” attached monomeric units are ejected to the surface. The character of the ferroelectric domains formed during crystallization and their size distribution are analyzed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Incommensurate and commensurate modulations of Ba{sub 5}RTi{sub 3}Nb{sub 7}O{sub 30} (R = La, Nd) tungsten bronzes and the ferroelectric domain structures
Incommensurate and commensurate structural modulations of Ba{sub 5}RTi{sub 3}Nb{sub 7}O{sub 30} (R = La, Nd) tungsten bronze ceramics were investigated by using a cooling holder equipped transmission electron microscopy in the temperature range from 100 K to 363 K. The incommensurate modulation was observed in both Ba{sub 5}LaTi{sub 3}Nb{sub 7}O{sub 30} and Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30} at room temperature, while there was a transition from incommensurate tilted structure to commensurate superstructure for Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30} with decreasing temperature. The incommensurate and commensurate modulations were determined by the A-site occupancy of Ba and R cations. The A-site disorder resulted in larger incommensurability parameter δ and the diffusion of the satellite reflection spots. The effect of A-site disorder on the coupling between long-range dipolar order and the commensurate modulation was also discussed. The obvious ferroelectric 180° domains with spike-like shape parallel to c axis were observed for Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30}, while no macro ferroelectric domain was determined for Ba{sub 5}LaTi{sub 3}Nb{sub 7}O{sub 30}.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Predicting domain structures in KxNa1-xNbO3 epitaxial thin films with phase-field simulations: Polydomains, superdomains, and flux-closure domains
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Wang, Bo [Lawrence Livermore National Laboratory]↗
Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity
Here, L-2-Amino-4-phosphonobutyric acid (L-AP4) is a known potent and selective agonist for the Group III mGlu receptors. However, it does not show any selectivity among the individual group III mGlu subtypes. In order to understand the molecular basis for this group selectivity, we solved the first human mGlu8 amino terminal domain (ATD) crystal structures in complex with L-glu and L-AP4. In comparison with other published L-glu-bound mGlu ATD structures, we have observed L-glu binds in a significantly different manner in mGlu1. Furthermore, these new structures provided evidence that both the electronic and steric nature of the distal phosphate of L-AP4 contribute to its exquisite Group III functional agonist potency and selectivity.
Schkeryantz, Jeffery M.↗