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Revealing nano-scale lattice distortions in implanted material with 3D Bragg ptychography
Small ion-irradiation-induced defects can dramatically alter material properties and speed up degradation. Unfortunately, most of the defects irradiation creates are below the visibility limit of state-of-the-art microscopy. As such, our understanding of their impact is largely based on simulations with major unknowns. Here we present an x-ray crystalline microscopy approach, able to image with high sensitivity, nano-scale 3D resolution and extended field of view, the lattice strains and tilts in crystalline materials. Using this enhanced Bragg ptychography tool, we study the damage helium-ion-irradiation produces in tungsten, revealing a series of crystalline details in the 3D sample. Our results lead to the conclusions that few-atom-large ‘invisible’ defects are likely isotropic in orientation and homogeneously distributed. A partially defect-denuded region is observed close to a grain boundary. These findings open up exciting perspectives for the modelling of irradiation damage and the detailed analysis of crystalline properties in complex materials.
Local structure and distortions of mixed methane-carbon dioxide hydrates
A vast source of methane is found in gas hydrate deposits, which form naturally dispersed throughout ocean sediments and arctic permafrost. Methane may be obtained from hydrates by exchange with hydrocarbon byproduct carbon dioxide. It is imperative for the development of safe methane extraction and carbon dioxide sequestration to understand how methane and carbon dioxide co-occupy the same hydrate structure. Pair distribution functions (PDFs) provide atomic-scale structural insight into intermolecular interactions in methane and carbon dioxide hydrates. We present experimental neutron PDFs of methane, carbon dioxide and mixed methane-carbon dioxide hydrates at 10 K analyzed with complementing classical molecular dynamics simulations and Reverse Monte Carlo fitting. Mixed hydrate, which forms during the exchange process, is more locally disordered than methane or carbon dioxide hydrates. The behavior of mixed gas species cannot be interpolated from properties of pure compounds, and PDF measurements provide important understanding of how the guest composition impacts overall order in the hydrate structure.
Third time's the charm: intricate non-centrosymmetric polymorphism in Ln SiP 3 ( Ln = La and Ce) induced by distortions of phosphorus square layers
Complex polymorphic relationships in the Ln SiP 3 ( Ln = La and Ce) family of compounds are reported.
Jahn-Teller distortion and dissociation of CCl 4 + by transient X-ray spectroscopy simultaneously at the carbon K- and chlorine L-edge
Dynamics of CCl 4 + prepared by 800 nm strong-field ionization, as studied with X-ray transient absorption spectroscopy (XTAS) and quantum chemical calculations.
Structures of LaH 10 , EuH 9 , and UH 8 superhydrides rationalized by electron counting and Jahn–Teller distortions in a covalent cluster model
The superhydrides LaH 10 , EuH 9 and UH 8 are studied theoretically using chemical bonding analysis of periodic and molecular models. Structural trends are explained using a simple electron counting model based on atomic charge calculations.
Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios
This study examines the intricate area of refractory-based high entropy alloys (RHEAs), focusing on a series of complex compositions involving nine diverse refractory elements: Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W.
2D nanoconfinement distorts the solvation structure of hydroxide but not of hydronium
Understanding ion-specific behavior in nanoconfined water is essential for controlling charge transport and selectivity in two-dimensional membranes. Motivated by recent experiments revealing anomalous dielectric and transport behavior of water confined between hBN sheets, we use machine-learning-accelerated first-principles molecular dynamics to investigate the interfacial propensities of hydronium and hydroxide ions under similar confinement. We find that hydronium remains interfacial across all confinement regimes, whereas hydroxide shifts toward the interior as the environment becomes more bulk-like. This contrasting behavior reflects the combined influence of hydrogen bonding, interfacial water layering, and the polarization of hBN, which collectively stabilize hydronium at the surface while making hydroxide slightly more favorable within the structured interior. These findings expose an asymmetry in ion-surface coupling and establish a microscopic origin for hydronium’s enhanced interfacial affinity. The results provide mechanistic insight into ion partitioning in two-dimensional channels and highlight the collective structuring of confined water as a key determinant of interfacial ion thermodynamics.
Correlating polar distortions and interfacial charge at the polar/non-polar LaCrO 3 /SrTiO 3 (001) interface
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Impact of metal diffusion, lattice distortions, native defects, and ambient on dielectric breakdown in Ni–Ga 2 O 3 Schottky diodes
Ga 2 O 3 unipolar devices are of high interest due to their ~8 MV/cm predicted breakdown fields, which have not yet been achieved due to premature device failure. Pre- and post-failure defect analysis of Ni–Ga 2 O 3 Schottky diodes in ultrahigh vacuum (UHV) and air were performed using depth-resolved cathodoluminescence, high angle annular dark field scanning transmission electron microscopy, and energy dispersive x-ray analysis to understand the physical mechanisms that precede premature breakdown. The breakdown voltage in UHV was dramatically reduced by nearly 40% compared with the breakdown in air. This reduction in the breakdown voltage correlated with post-breakdown differences in Ni distribution, indicating that the coordination and bonding of Ni contribute strongly to electrical behavior in Ni–Ga 2 O 3 Schottky diodes. Breakdown studies in UHV revealed that Ni diffuses away more from the metal–semiconductor interface than with air breakdown, where Ni localizes more near the interface, indicative of the preferential formation of a Ni oxide under O-poor conditions. These measurements also identified the formation of divacancy-interstitial complexes and their characteristic luminescence signature ~150 nm from the interface, the densities of which correlated with breakdown fields. These findings show that electric-field-induced degradation occurs via the rearrangement of native point defects, which act as an additional precursor to device failure. Macroscopically, they show the impact of both vacuum conditions and metal reactivity on Ga 2 O 3 device fabrication.
Local lattice distortions and dynamics in extremely overdoped superconducting YSr 2 Cu 2.75 Mo 0.25 O 7.54
A common characteristic of many “overdoped” cuprates prepared with high-pressure oxygen is T c values ≥ 50 K that often exceed that of optimally doped parent compounds, despite O stoichiometries that place the materials at the edge or outside of the conventional boundary between superconducting and normal Fermi liquid states. X-ray absorption fine-structure (XAFS) measurements at 52 K on samples of high-pressure oxygen (HPO) YSr 2 Cu 2.75 Mo 0.25 O 7.54 , T c = 84 K show that the Mo is in the (VI) valence in an unusually undistorted octahedral geometry with predominantly Mo neighbors that is consistent with its assigned substitution for Cu in the chain sites of the structure. Perturbations of the Cu environments are minimal, although the Cu X-ray absorption near-edge structure (XANES) differs from that in other cuprates. The primary deviation from the crystal structure is therefore nanophase separation into Mo- and Cu-enriched domains. There are, however, indications that the dynamical attributes of the structure are altered relative to YBa 2 Cu 3 O 7 , including a shift of the Cu-apical O two-site distribution from the chain to the plane Cu sites. Another effect that would influence T c is the possibility of multiple bands at the Fermi surface caused by the presence of the second phase and the lowering of the Fermi level.
A comparison of template vs. direct model fitting for redshift-space distortions in BOSS
The growth of large-scale structure, as revealed in the anisotropic of clustering of galaxies in the low redshift Universe at z < 2, provides a stringent test of our cosmological model. The strongest current constraints come from the BOSS and eBOSS surveys, with uncertainties on σ 8 , the amplitude of clustering on an 8 h –1 Mpc scale, of less than 10 per cent. A number of different approaches have been taken to fitting this signal, leading to discrepancies of up to 1σ in the measurements of the amplitude of fluctuations at late times. We compare in some detail two of the leading approaches, one based on fitting a template cosmology whose amplitude and length scales are allowed to float with one based on varying the underlying parameters of a cosmological model directly, when fitting to the BOSS DR12 data. Holding the input data, scale cuts, window functions and modeling framework fixed we are able to isolate the cause of the differences and discuss the implications for future surveys.
Unraveling the Origin of Glassy Thermal Transport in Medium-Entropy Semiconductors: From Nanoscale Phase Segregation to Atomic-Scale Lattice Distortion
Thermoelectric (TE) materials can directly and reversibly convert heat into electricity, offering a promising pathway for reshaping the global energy landscape. The performance of thermoelectric materials is evaluated using the figure of merit, zT = S 2 σT/κ, which can be optimized by improving Seebeck coefficient (S) and electrical conductivity (σ) while suppressing the thermal conductivity (κ) at the operating temperature (T). Here, we introduce a medium-entropy metal chalcogenide that exhibits phonon-glass electron-crystal behavior. The conventional perspective hypothesizes that the suppression of thermal transport arises solely from disordered atomic occupation, which enhances alloy scattering mechanisms for phonon transport. However, emerging evidence suggests the presence of structural and chemical inhomogeneity at multiple length scales in entropy-engineered materials, a phenomenon that has rarely been investigated in detail.
Ultrafast local demagnetization in 𝑑 6 systems via driven Jahn-Teller distortions
Ultrafast control of spin orientations without relying on highly nonequilibrium electron distributions offers a new pathway for femtosecond spintronics. It is shown that excitation of specific vibronic modes can drive a substantial demagnetization of a local moment relative to the magnetization axis, while preserving its total spin quantum number. Using a fully quantum many-body treatment of a local 𝑆=2 (𝑑 6 ) many-body spin coupled to a driven Jahn-Teller mode with quantum dissipation, we find that the projected spin can be strongly reduced via a Jahn-Teller-induced 𝑥𝑦↑→𝑦𝑧/𝑧𝑥↓ transition, which occurs without additional Coulomb exchange cost. The excited state subsequently relaxes back to its original electronic configuration with a rotated spin direction, enabling spin reorientation without generating a large net angular momentum in the electronic subsystem.
Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na 3 Co 2 SbO 6 under strain
Na 3 Co 2 SbO 6 is a promising candidate to realize the Kitaev spin liquid phase since the large Kitaev spin exchange interaction is tunable via the change in electronic structure, such as the trigonal crystal field splitting (Δ TCF ). Here, in this study, we show that the uncorrelated electronic structure of Na 3 Co 2 SbO 6 is rather insensitive to the strain effect due to the low crystal symmetry accompanied by oxygen displacements and the presence of Sb s orbitals. Using density functional theory plus dynamical mean field theory, we find that the correlated electronic structure of Na 3 Co 2 SbO 6 is an orbital-selective Mott insulating state where the trigonal a 1g orbital is insulating due to the nearly full occupation, while other d orbitals behave as typical Mott insulators, resulting in the effective tunability of Δ TCF under the strain effect. The sign change of Δ TCF can occur as the in-plane tensile strain is applied, and the Kitaev spin liquid phase could possibly be realized due to the strongly suppressed Δ TCF under tensile strain. Our results show that the local Co-site symmetry and dynamical correlation effects will play an important role in engineering the novel magnetic phase in this and related materials.
Structural role in temperature-induced magnetization reversal revealed in distorted perovskite G d 1 – x Y x Cr O 3
Not Available