CyberSec Research

Operando microscopy provides direct insight into the dynamic chemical and physical processes that govern functional materials, yet measurement noise limits the effective resolution and undermines quantitative analysis. Here, we present a general framework for integrating unsupervised deep learning-based denoising into quantitative microscopy workflows across modalities and length scales. Using simulated data, we demonstrate that deep denoising preserves physical fidelity, introduces minimal bias, and reduces uncertainty in model learning with partial differential equation (PDE)-constrained optimization. Applied to experiments, denoising reveals nanoscale chemical and structural heterogeneity in scanning transmission X-ray microscopy (STXM) of lithium iron phosphate (LFP), enables automated particle segmentation and phase classification in optical microscopy of graphite electrodes, and reduces noise-induced variability by nearly 80% in neutron radiography to resolve heterogeneous lithium transport. Collectively, these results establish deep denoising as a powerful, modality-agnostic enhancement that advances quantitative operando imaging and extends the reach of previously noise-limited techniques.

Magnetic topological semimetals LnSbTe (Ln = lanthanide elements) provide a platform to study the interplay of structure, magnetism, topology, and electron correlations. Varying Sb and Te compositions in LnSbxTe2-x can effectively control the electronic, magnetic, and transport properties. Here, we report the evolution of transport properties with Sb and Te contents in NdSbxTe2-x, (0 < x < 1). Our work reveals nonmonotonic evolution in magnetoresistance with varying composition stoichiometry. Specifically, reducing Sb content x leads to strong negative magnetoresistance up to 99.9%. Such a strong magnetoresistance, which is likely attributed to the interplay between structure, magnetism, and electronic bands, establishes this material as a promising platform for investigating topological semimetal for future device applications.

This work presents a model for characterizing porous, deformable media embedded with magnetorheological fluids (MRFs). These active fluids exhibit tunable mechanical and rheological properties that can be controlled through the application of a magnetic field, which induces a phase transition from a liquid to a solid-like state. This transition profoundly affects both stress transmission and fluid flow within the composite, leading to a behaviour governed by a well-defined threshold that depends on the ratio between the pore size and the characteristic size of clusters of magnetic particles, and can be triggered by adjusting the magnetic field intensity. These effects were confirmed through an experimental campaign conducted on a prototype composite obtained by imbibing a selected MRF into commercial sponges. To design and optimize this new class of materials, a linear poroelastic formulation is proposed and validated through comparison with experimental results. The constitutive relationships, i.e. overall elastic constitutive tensor and permeability, of the model are updated from phenomenological observations, exploiting the experimental data obtained for both the pure fluid and the composite material. The findings demonstrate that the proposed simplified formulation is sufficiently robust to predict and optimize the behaviour of porous media containing MRFs. Such materials hold significant promise for a wide range of engineering applications, including adaptive exosuits for human tissue and joint rehabilitation, as well as innovative structural systems.

The remarkable discovery of high temperature superconductivity in bulk bilayer nickelates under high pressure has prompted the conjecture that epitaxial compressive strain might mimic essential aspects of hydrostatic pressure. The successful realization of superconductivity in films on SrLaAlO4 (001) (SLAO) supports this correspondence, yet it remains unclear whether the rich pressure-temperature phase diagram of bilayer nickelates can be systematically mapped (and studied at ambient pressure) as a function of epitaxial strain. To this end, experimental access near the elusive edge of the superconducting phase boundary would provide invaluable insight into the nature of the superconducting state and the ground state from which it emerges. It would also offer a benchmark for theoretical models. Here we report superconducting bilayer nickelates grown on LaAlO3 (001) (LAO), where the compressive strain required for ambient-pressure superconductivity is nearly halved to -1.2%. These films exhibit a superconducting onset above 10 K and reach zero resistance at 3 K, with normal-state transport properties differing from those of films grown on SLAO. Our results offer a new opportunity to probe emergent phenomena near the superconducting phase boundary in the strain-temperature phase diagram of bilayer nickelates.

Dislocations in a thick ammonothermal GaN substrate were investigated using synchrotron-radiation X-ray topography (SR-XRT) under six-beam diffraction conditions. The high brilliance of the synchrotron source enabled the observation of the super-Borrmann effect, which markedly enhanced the anomalous transmission of X-rays through the 350~$\mu$m-thick crystal. Systematic variation of the deviation angle~$\Delta\omega$ revealed a clear transition from kinematical to dynamical diffraction, consistent with theoretical predictions based on dynamical diffraction theory. By selectively exciting five equivalent two-beam diffraction conditions near the six-beam configuration, the Burgers vectors of individual threading edge dislocations (TEDs) were determined according to the $g\cdot b$ invisibility criterion. The measured dislocation image widths agreed well with calculated values derived from the extinction distance and $|g\cdot b|$ dependence, confirming that most dislocations possess Burgers vectors containing an $a$-type component of $\frac{1}{3}\langle 11\bar{2}0\rangle$ or $\frac{2}{3}\langle 11\bar{2}0\rangle$. These results demonstrate that SR-XRT under multibeam diffraction provides a powerful, nondestructive method for quantitative dislocation analysis in thick GaN crystals, offering valuable insights into defect structures critical for high-performance GaN-based electronic devices.

We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties. Mechanical parameters, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Pugh ratio, together with phonon dispersion, confirm the mechanical and dynamic stability of all doped systems. Electronic structure analysis shows strong binding of Co, Cr, Fe, Ni, and Ti with formation energies between --1.15 eV and --2.96 eV, while Mn binds more weakly (--0.67 eV). TM doping introduces new electronic states that reduce the band gap, with Fe-doped 2DPA exhibiting the lowest value of 0.26 eV. The systems display predominantly ferromagnetic ordering, with magnetic moments of 1.14 {\mu}B (Co), 3.57 {\mu}B (Cr), 2.26 {\mu}B (Fe), 4.19 {\mu}B (Mn), and 1.62 {\mu}B (Ti). These results demonstrate that TM--doped 2DPA possesses tunable magnetic and electronic characteristics, highlighting its potential for spintronic applications.

We continue the development of a method to accurately and efficiently identify the constitutive behavior of complex materials through full-field observations that we started in Akerson, Rajan and Bhattacharya (2024). We formulate the problem of inferring constitutive relations from experiments as an indirect inverse problem that is constrained by the balance laws. Specifically, we seek to find a constitutive behavior that minimizes the difference between the experimental observation and the corresponding quantities computed with the model, while enforcing the balance laws. We formulate the forward problem as a boundary value problem corresponding to the experiment, and compute the sensitivity of the objective with respect to the model using the adjoint method. In this paper, we extend the approach to include contact and study dynamic indentation. Contact is a nonholonomic constraint, and we introduce a Lagrange multiplier and a slack variable to address it. We demonstrate the method on synthetic data before applying it to experimental observations on rolled homogeneous armor steel and a polycrystalline aluminum alloy.

Perovskite materials are at the forefront of modern materials science due to their exceptional structural, electronic, and optical properties. The controlled fabrication of perovskite nanostructures is crucial for enhancing their performance, stability, and scalability, directly impacting their applications in next-generation devices such as solar cells, LEDs, and sensors. Here, we present a novel, ligand-free approach to synthesize perovskite nanocrystals (NCs) with average sizes up to 100 nm, using femtosecond pulsed laser ablation (PLA) in ambient air without additional liquid media. We demonstrate this method for both organic-inorganic (methylamino lead) hybrid perovskites (MAPbX3, X = Cl, Br, I) and fully inorganic lead-free double perovskites (Cs2AgBiX6, X = Cl, Br), achieving high-purity NCs without stabilizing ligands - a critical advancement over conventional chemical synthesis methods. By tailoring laser parameters, we systematically elucidate the influence of perovskite composition (halide type, organic vs. inorganic cation, single versus double perovskite structure) on the ablation process and the resulting nanocrystal properties. Transmission electron microscopy and X-ray diffraction confirm the preservation of crystallinity, with MAPbX3 forming larger (approximately 90 nm) cubic NCs and Cs2AgBiX6 forming smaller (approximately 10 nm) rounded NCs. Photoluminescence spectroscopy reveals pronounced size-dependent blue shifts (17-40 nm) due to quantum confinement, particularly for Br and I containing perovskites. This clean, scalable, and versatile PLA approach not only provides direct access to high-purity, ligand-free perovskite NCs with tunable optical properties but also represents a significant advance in the fabrication of nanostructures, enabling the exploration of new perovskite-based optoelectronic and quantum devices.

Quasi-one-dimensional (Q-1D) van der Waals chalcohalides have emerged as promising materials for advanced energy applications, combining tunable optoelectronic properties and composed by earth-abundant and non-toxic elements. However, their widespread application remains hindered by challenges such as anisotropic crystal growth, composition control and lack of knowledge on optoelectronic properties. A deeper understanding of the intrinsic limitations of these materials, as well as viable defect mitigation strategies like the engineering of solid solutions, is critical. This work presents a low-temperature synthesis route based on molecular ink deposition enabling direct crystallization of tunable Bi(SzSe1-z)(IxBr1-x) solid solutions without need for binary chalcogenide precursors. This approach yields phase-pure films with precise control over morphology, composition, and crystallographic orientation. XRD analysis and DFT calculations confirm the formation of homogeneous solid solutions, while optoelectronic measurements reveal the distinct roles of halogen and chalcogen anions in tuning bandgap energy and carrier type, with Se shifting downwards the conduction band. The versatility of this synthesis technique enables morphology control ranging from compact films to rod-shaped microcrystals, expanding the functional adaptability of these materials. These findings offer a foundational framework for defect engineering and the scalable integration of chalcohalides in next-generation energy technologies, including photovoltaics, photocatalysis, thermoelectrics, and chemical sensing.

With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that an electron phonon channel may take place at metal-semiconductor interfaces, its existence is still controversial. Here, we investigate thermal transport at metal-silicon interfaces using the combination of first principles calculations and nonequilibrium Green's function (NEGF). We explain how to correct NEGF formalism to account for the out of equilibrium nature of the energy carriers in the vicinity of the interface. The relative corrections to the equilibrium distribution are shown to arise from the spectral mean free paths of silicon and may reach 15 percents. Applying these corrections, we compare the predictions of NEGF to available experimental data for Au/Si, Pt/Si and Al/Si interfaces. Based on this comparison, we infer the value of the electron phonon interfacial thermal conductance by employing the two temperature model. We find that interfacial thermal transport at Au/Si interfaces is mainly driven by phonon phonon processes, and that electron phonon processes play a negligible role in this case. By contrast, for Al/Si interfaces, we show that phonon-phonon scattering alone can not explain the experimental values reported so far, and we estimate that the electron-phonon interfacial conductance accounts for one third of the total conductance. This work demonstrates the importance of the electron-phonon conductance at metal-silicon interfaces and calls for systematic experimental investigation of thermal transport at these interfaces at low temperatures. It paves the way for an accurate model to predict the conductance associated to the interfacial electron phonon channel.

The ability to control and understand the phase transitions of individual nanoscale building blocks is key to advancing the next generation of low-power reconfigurable nanophotonic devices. To address this critical challenge, molecular nanoparticles (NPs) exhibiting a spin crossover (SCO) phenomenon are trapped by coupling a quadrupole Paul trap with a multi-spectral polarization-resolved scattering microscope. This contact-free platform simultaneously confines, optically excites, and monitors the spin transition in Fe(II)-triazole NPs in a pressure-tunable environment, eliminating substrate artifacts. Thus, we show light-driven manipulation of the spin transition in levitating NPs free from substrate-induced effects. Using the robust spin bistability near room temperature of our SCO system, we quantify reversible opto-volumetric changes of up to 6%, revealing precise switching thresholds at the single-particle level. Independent pressure modulation produces a comparable size increase, confirming mechanical control over the same bistable transition. These results constitute full real-time control and readout of spin states in levitating SCO NPs, charting a route toward their integration into ultralow-power optical switches, data-storage elements, and nanoscale sensors.

The dependence of transformation pattern in superelastic NiTi tubes on tube outer diameter D and wall-thickness t is investigated through quasi-static uniaxial tension and large-rotation bending experiments. The evolution of outer-surface strain fields is synchronized with global stress-strain and moment-curvature responses using a multi-magnification, high-resolution stereo digital image correlation system at 0.5-2x magnifications. The transformation patterns exhibit systematic size-dependent behaviors. Under tension and for a specific D, as the diameter-to-thickness ratio D/t decreases, a decreasing number of fat/diffuse helical bands emerge, in contrast to sharp/slim bands in thin tubes. Consequently, the austenite-martensite front morphology transitions from finely-fingered to coarsely-fingered with decreasing D/t. Below a characteristic D/t, front morphology no longer exhibits patterning and phase transformation proceeds via propagation of a finger-less front. Moreover, the transformation pattern exhibits an interrelation between D and D/t, where a front possessing diffuse fingers is observed in a thin but small tube. Under bending, both the global moment-curvature response and transformation pattern exhibit D- and D/t-dependence. While wedge-like martensite domains consistently form across all tube sizes, their growth is noticeably limited in smaller and thicker tubes due to geometrical constraints. A gradient-enhanced model of superelasticity is employed to analyze the distinct transformation patterns observed in tubes of various dimensions. The size-dependent behavior is explained based on the competition between bulk and interfacial energies, and the energetic cost of accommodating martensite fingers. By leveraging an axisymmetric tube configuration as a reference energy state, the extra energy associated with the formation of fingers is quantified.

Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a possible anode material for metal-ion (Na and K) batteries. 2D-Be2C is a semiconductor and becomes metallic by adsorbing metal ions. Negative adsorption energy indicates stable adsorption on the monolayer of Be2C. Alkali metal diffusion barrier and optimum path for minimum energy are studied within the framework of the climbing image nudged elastic band method. Here, six intermediate images are considered between the initial and final states. The lowest diffusion barriers for a single adsorbed Na and K atom are 0.016 and 0.026 eV, respectively. A maximum open circuit voltage of around 1 V is computed for K ions, whereas 0.5 V is for Na ions. Also, the maximum storage capacity of the Be2C monolayer is estimated at 1785 Ah/kg.

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode materials for alkali (Li and Na) MIBs. The structural and thermodynamic stability, adsorption of Li/Na atoms, density of states, diffusion, and migration of atoms, as well as capacity, are systematically investigated. The structures of h-BeS and h-BeTe remain stable upon the adsorption of adatoms, resulting in improved electronic conductivity of these monolayers. The climbing image-nudged elastic band calculations estimate a low diffusion barrier of 0.16 eV (0.01 eV) for Li (Na) in h-BeS and 0.20 eV (0.16 eV) for Li (Na) in h-BeTe. Additionally, a maximum storage capacity of 580 mAh g-1 for Li and 1305 mAh g-1 for Na in h-BeS, as well as 174 mAh g-1 for h-BeTe, is estimated for both metal ions.

We report a high-performance thermochromic VO2-based coating prepared by using a three-step process, consisting of magnetron sputter depositions of SiO2 films and V-W films and their postannealing, on standard glass at a low substrate temperature of 350 {\deg}C without opening the vacuum chamber to atmosphere. It is formed by four layers of W-doped VO2 nanoparticles dispersed in SiO2 matrix. The coating exhibits a transition temperature of 33 {\deg}C with an integral luminous transmittance of 65.4% (low-temperature state) and 60.1% (high-temperature state), and a modulation of the solar energy transmittance of 15.3%. Such a combination of properties, together with the low temperature during preparation, fulfill the requirements for large-scale implementation on building glass and have not been reported yet.

Trigonal tellurium (Te) has attracted researchers' attention due to its transport and optical properties, which include electrical magneto-chiral anisotropy, spin polarization and bulk photovoltaic effect. It is the anisotropic and chiral crystal structure of Te that drive these properties, so the determination of its crystallographic orientation and handedness is key to their study. Here we explore the structural dynamics of Te bulk crystals by angle-dependent linearly polarized Raman spectroscopy and symmetry rules in three different crystallographic orientations. The angle-dependent intensity of the modes allows us to determine the arrangement of the helical chains and distinguish between crystallographic planes parallel and perpendicular to the chain axis. Furthermore, under different configurations of circularly polarized Raman measurements and crystal orientations, we observe the shift of two phonon modes only in the (0 0 1) plane. The shift is positive or negative depending on the handedness of the crystals, which we determine univocally by chemical etching. Our analysis of three different crystal faces of Te highlights the importance of selecting the proper orientation and crystallographic plane when investigating the transport and optical properties of this material. These results offer insight into the crystal structure and symmetry in other anisotropic and chiral materials, and open new paths to select a suitable crystal orientation when fabricating devices.

We study the response of materials with nanoscale pores containing sodium chloride solutions, to cycles of relative humidity (RH). Compared to pure fluids, we show that these sorption isotherms display much wider hysteresis, with a shape determined by salt crystallization and deliquescence rather than capillary condensation and Kelvin evaporation. Both deliquescence and crystallization are significantly shifted compared to the bulk and occur at unusually low RH. We systematically analyze the effect of pore size and salt amount, and rationalize our findings using confined thermodynamics, osmotic effects and classical nucleation theory.

Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy approaches. This work reports the first in-situ ambient-pressure hard X-ray photoelectron spectroscopy (AP-HAXPES) study of hydrogen incorporation in Pd thin films, providing direct access to bulk chemical and electronic information at elevated hydrogen pressures. Structural characterisation by in-situ X-ray diffraction and neutron reflectometry under comparable conditions establishes a direct correlation between hydrogen loading, lattice expansion, and electronic modifications. Comparison with density functional theory (DFT) reveals how hydrogen stoichiometry and site occupancy govern the density of occupied states near the Fermi level. These results resolve long-standing questions regarding PdH and establish AP-HAXPES as a powerful tool for probing the bulk electronic structure of metal hydrides under realistic conditions.