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We investigate the influence of microstructural traps in hydrogen-assisted fatigue crack growth. To this end, a new formulation combining multi-trap stress-assisted diffusion, mechanism-based strain gradient plasticity and a hydrogen- and fatigue-dependent cohesive zone model is presented and numerically implemented. The results show that the ratio of loading frequency to effective diffusivity governs fatigue crack growth behaviour. Increasing the density of \emph{beneficial} traps, not involved in the fracture process, results in lower fatigue crack growth rates. The combinations of loading frequency and carbide trap densities that minimise embrittlement susceptibility are identified, providing the foundation for a rational design of hydrogen-resistant alloys.

Predicting lithium-ion battery degradation is worth billions to the global automotive, aviation and energy storage industries, to improve performance and safety and reduce warranty liabilities. However, very few published models of battery degradation explicitly consider the interactions between more than two degradation mechanisms, and none do so within a single electrode. In this paper, the first published attempt to directly couple more than two degradation mechanisms in the negative electrode is reported. The results are used to map different pathways through the complicated path dependent and non-linear degradation space. Four degradation mechanisms are coupled in PyBaMM, an open source modelling environment uniquely developed to allow new physics to be implemented and explored quickly and easily. Crucially it is possible to see 'inside' the model and observe the consequences of the different patterns of degradation, such as loss of lithium inventory and loss of active material. For the same cell, five different pathways that can result in end-of-life have already been found, depending on how the cell is used. Such information would enable a product designer to either extend life or predict life based upon the usage pattern. However, parameterization of the degradation models remains as a major challenge, and requires the attention of the international battery community., First version submitted to Energy and Environmental Science on 15th November 2021. Second version submitted to Physical Chemistry: Chemical Physics on 25th January 2022

Coherent optomechanical interaction between acoustic and optical waves known as stimulated Brillouin scattering (SBS) can enable ultra-high resolution signal processing and narrow linewidth lasers important for next generation wireless communications, precision sensing, and quantum information processing. While SBS has recently been studied extensively in integrated waveguides, many implementations rely on complicated fabrication schemes, using suspended waveguides, or non-standard materials such as As$_2$S$_3$. The absence of SBS in standard and mature fabrication platforms prevents large-scale circuit integration and severely limits the potential of this technology. Notably, SBS in standard silicon nitride integration platform is currently rendered out of reach due to the lack of acoustic guiding and the infinitesimal photo-elastic response of the material. In this paper, we experimentally demonstrate advanced control of backward SBS in multilayer silicon nitride waveguides. By optimizing the separation between two silicon nitride layers, we unlock gigahertz acoustic waveguiding in this platform for the first time, leading up to 15 $\times$ higher SBS gain coefficient than previously possible in silicon nitride waveguides. Using the same principle, we experimentally demonstrate on-demand inhibition of SBS by preventing acoustic guiding in the waveguide platform. We utilize the enhanced SBS gain to demonstrate a microwave photonic notch filter with high rejection (30 dB). We accomplish this in a low-loss, standard, and versatile silicon nitride integration platform without the need of suspending the SBS-active waveguide or hybrid integration with other materials.

Colloidal quantum dots are robust and flexible single photon emitters for room-temperature applications, but their purity is strongly reduced at high pump powers, due to multiexcitonic emission which cannot be easily filtered due to the photo-luminescence spectral broadening at room temperature. Giant-shell quantum dots feature a large blueshift of the biexciton spectrum due to electron-hole wave function engineering and piezoelectric charge separation, which can be exploited for spectral separation of the single exciton from the multiexciton emission. Here, by spectral filtering, we show that we can recover an excellent single-photon emission, with $g_2{(0)} < 0.05$ (resolution limited), even at high pump powers above saturation of the exciton emission. The bright and pure single-photon generation shown here has important applications in quantum information technology and random-number generation.

Engineering a low singlet-triplet energy gap (ΔEST) is necessary for efficient reverse intersystem crossing (rISC) in delayed fluorescence (DF) organic semiconductors but results in a small radiative rate that limits performance in LEDs. Here, we study a model DF material, BF2, that exhibits a strong optical absorption (absorption coefficient = 3.8 × 105 cm−1) and a relatively large ΔEST of 0.2 eV. In isolated BF2 molecules, intramolecular rISC is slow (delayed lifetime = 260 μs), but in aggregated films, BF2 generates intermolecular charge transfer (inter-CT) states on picosecond timescales. In contrast to the microsecond intramolecular rISC that is promoted by spin-orbit interactions in most isolated DF molecules, photoluminescence-detected magnetic resonance shows that these inter-CT states undergo rISC mediated by hyperfine interactions on a ~24 ns timescale and have an average electron-hole separation of ≥1.5 nm. Transfer back to the emissive singlet exciton then enables efficient DF and LED operation. Thus, access to these inter-CT states, which is possible even at low BF2 doping concentrations of 4 wt%, resolves the conflicting requirements of fast radiative emission and low ΔEST in organic DF emitters., A low singlet-triplet energy gap, necessary for delayed fluorescence organic semiconductors, results in a small radiative rate that limits performance in OLEDs. Here, the authors show that it is possible to reconcile these conflicting requirements in materials that can access both high oscillator strength intramolecular excitations and intermolecular charge transfer states.

Scholte modes that are localized between a submerged axisymmetric structured elastic plate and surrounding fluid can undergo mode conversion via Umklapp diffraction into radiative modes; this radiative response is verified by experiments that show focusing of underwater sound across a broad range of frequencies. The diffracted beams, that form a cone, are engineered to exist at a desired spatial position, associated with an abrupt change in the patterning of the plate. These structures take the form of grooves present only on one side of the plate, yet the focusing phenomena is achieved on both sides, even as viewed from the flat surface.

In this study, we use the mechanism-based strain gradient plasticity theory to evaluate both crack tip dislocation density behaviour and the coupled effect of the material plastic properties and the intrinsic material length on non-linear amplitude factors. The two planar classical stress–strain states are examined, namely, plane strain and plane stress, both under pure mode I and pure mode II loading conditions. The constitutive relations are based on Taylor’s dislocation model, which enables gaining insights into the role of the increased dislocation density associated with large gradients in plastic strain near cracks. The material model is implemented in a commercial finite element (FE) software package using a user subroutine, and the nonlinear stress intensity factors (SIF) are evaluated as a function of the intrinsic material length, characterising the scale at which gradient effects become significant. As a result of the FE calculations of dislocation density distributions, the effects of both the fracture mode and the stress–strain state are determined. In pure mode I, the geometrically necessary dislocation (GND) density is located symmetrically with respect to the blunted crack tip. On the contrary, under pure mode II, the GND density becomes concentrated in the blunted and sharp parts of the crack tip. In this case, fracture initiation is shown to be likely to occur near the blunted region of the crack tip, where both the stress triaxiality and the GND density are at their maximum. The relation between the equilibrium state of dislocation densities and the intrinsic material length as well as the plastic SIF as a function of the work hardening exponent is discussed.

We report sensing of single nanoparticles using disordered metallic nanoisland substrates supporting surface plasmon polaritons (SPPs). Speckle patterns arising from leakage radiation of elastically scattered SPPs provides a unique fingerprint of the scattering microstructure at the sensor surface. Experimental measurements of the speckle decorrelation are presented and shown to enable detection of sorption of individual gold nanoparticles and polystyrene beads. Our approach is verified through bright-field and fluorescence imaging of particles adhering to the nanoisland substrate., Supplementary data available from journal website

Atomic-scale characteristics of surfaces dictate the principles governing numerous scientific phenomena ranging from catalysis to friction. Despite this fact, our ability to visualize and alter surfaces on the atomic scale is severely hampered by the strict conditions under which the related methods are operated to achieve high spatial resolution. In particular, the two prominent methods utilized to achieve atomic-resolution imaging - scanning tunneling microscopy (STM) and noncontact atomic force microscopy (NC-AFM) - are typically performed under ultrahigh vacuum (UHV) and often at low temperatures. Perhaps more importantly, results obtained under such well-controlled, pristine conditions bear little relevance for the great majority of processes and applications that often occur under ambient conditions. As such, a method that can robustly image surfaces on the atomic scale under ambient conditions has long been thought of as a "holy grail" of surface science. Here, by way of a proof-of-principle measurement on molybdenum disulfide (MoS2), we report that the method of conductive atomic force microscopy (C-AFM) can be utilized to achieve true atomic-resolution imaging under ambient conditions as proven by the imaging of a single atomic vacancy, without any control over the operational environment or elaborate sample preparation. While the physical mechanisms behind this remarkable observation are not elucidated yet, our approach overcomes many of the classical limitations associated with STM and NC-AFM, and the findings herald the potential emergence of C-AFM as a powerful tool for atomic-resolution imaging under ambient conditions.

Cherenkov detectors enable a valuable tool to identify high-energy particles. However, their sensitivity and momentum coverage are limited by the refractive index of host materials. Especially, identifying particles with energy above multiple gigaelectronvolts requires host materials with a near-unity refractive index, which are limited to bulky gas chambers. Overcoming this fundamental material limit is important for future particle detectors yet remains a long-standing challenge. Here, we propose a different paradigm for Cherenkov detectors that utilizes the broadband angular filter made from stacks of variable one-dimensional photonic crystals. Owing to the Brewster effect, the angular filter is transparent only to Cherenkov photons from a precise incident angle. Particle identification is achieved by mapping each Cherenkov angle to the peak-intensity position of transmitted photons in the detection plane. Such angular filtering effect, although decreases the photon number collected in the detection plane, enables the realization of a non-dispersive pseudo refractive index over the entire visible spectrum. Moreover, the pseudo refractive index can be flexibly designed to different values close to unity. Our angular-selective Brewster paradigm offers a feasible solution to implement compact and highly sensitive Cherenkov detectors especially in beam lines with a small angular divergence using regular dielectrics., Cherenkov detectors are used to detect high energy particles and their performance capabilities depend heavily on the material used. Here, the authors propose use of a Brewster-optics-based angular filter for a detector with increased sensitivity and particle identification capability.

One of the frontiers in electron scattering is to couple ultrafast temporal resolution with highly localized probes to investigate the role of microstructure on material properties. Here, taking advantage of the high average brightness of our electron source, we demonstrate the generation of ultrafast relativistic electron beams with picometer-scale emittance and their ability to probe nanoscale features on materials with complex microstructures. The electron beam is tightly focused at the sample plane by a custom in-vacuum lens system, and its evolution around the waist is accurately reconstructed. We then use the focused beam to characterize a Ti-6 wt% Al polycrystalline sample by correlating the diffraction and imaging modality, showcasing the capability to locate grain boundaries and map adjacent crystallographic domains with sub-micron precision. This work provides a paradigm for ultrafast electron instrumentation, enabling characterization techniques such as relativistic ultrafast electron nano-diffraction and ultrafast scanning transmission electron microscopy. Electrons have been used to map the structural properties of materials since the discovery of the particle-wave duality, while recent advances in ultrafast electron sources enabled time-resolved electron scattering techniques to probe atomic-scale structural dynamics with femtosecond temporal accuracy. The authors demonstrate ultrafast nano-diffraction with relativistic beams as well as scanning transmission electron microscopy enabling them to probe the micro-texture in complex heterogeneous materials.

We present a mechanistic theory for predicting void evolution in the Li metal electrode during the charge and discharge of all-solid-state battery cells. A phase field formulation is developed to model vacancy annihilation and nucleation, and to enable the tracking of the void-Li metal interface. This is coupled with a viscoplastic description of Li deformation, to capture creep effects, and a mass transfer formulation accounting for substitutional (bulk and surface) Li diffusion and current-driven flux. Moreover, we incorporate the interaction between the electrode and the solid electrolyte, resolving the coupled electro-chemical-mechanical problem in both domains. This enables predicting the electrolyte current distribution and thus the emergence of local current 'hot spots', which act as precursors for dendrite formation and cell death. The theoretical framework is numerically implemented, and single and multiple void case studies are carried out to predict the evolution of voids and current hot spots as a function of the applied pressure, material properties and charge (magnitude and cycle history). For both plating and stripping, insight is gained into the interplay between bulk diffusion, Li dissolution and deposition, creep, and the nucleation and annihilation of vacancies. The model is shown to capture the main experimental observations, including not only key features of electrolyte current and void morphology but also the sensitivity to the applied current, the role of pressure in increasing the electrode-electrolyte contact area, and the dominance of creep over vacancy diffusion.

Due to its computational robustness and versatility, the phase field fracture model has become the preferred tool for predicting a wide range of cracking phenomena. However, in its conventional form, its intrinsic tension-compression symmetry in damage evolution prevents its application to the modelling of compressive failures in brittle and quasi-brittle solids, such as concrete or rock materials. In this work, we present a general methodology for decomposing the phase field fracture driving force, the strain energy density, so as to reproduce asymmetrical tension-compression fracture behaviour. The generalised approach presented is particularised to the case of linear elastic solids and the Drucker-Prager failure criterion. The ability of the presented model to capture the compressive failure of brittle materials is showcased by numerically implementing the resulting strain energy split formulation and addressing four case studies of particular interest. Firstly, insight is gained into the capabilities of the model in predicting friction and dilatancy effects under shear loading. Secondly, virtual direct shear tests are conducted to assess fracture predictions under different pressure levels. Thirdly, a concrete cylinder is subjected to uniaxial and triaxial compression to investigate the influence of confinement. Finally, the localised failure of a soil slope is predicted and the results are compared with other formulations for the strain energy decomposition proposed in the literature. The results provide a good qualitative agreement with experimental observations and demonstrate the capabilities of phase field fracture methods to predict crack nucleation and growth under multi-axial loading in materials exhibiting asymmetric tension-compression fracture behaviour.

We present a phase field-based electro-chemo-mechanical formulation for modelling mechanics-enhanced corrosion and hydrogen-assisted cracking in elastic-plastic solids. A multi-phase-field approach is used to present, for the first time, a general framework for stress corrosion cracking, incorporating both anodic dissolution and hydrogen embrittlement mechanisms. We numerically implement our theory using the finite element method and defining as primary kinematic variables the displacement components, the phase field corrosion order parameter, the metal ion concentration, the phase field fracture order parameter and the hydrogen concentration. Representative case studies are addressed to showcase the predictive capabilities of the model in various materials and environments, attaining a promising agreement with benchmark tests and experimental observations. We show that the generalised formulation presented can capture, as a function of the environment, the interplay between anodic dissolution- and hydrogen-driven failure mechanisms; including the transition from one to the other, their synergistic action and their individual occurrence. Such a generalised framework can bring new insight into environment-material interactions and the understanding of stress corrosion cracking, as demonstrated here by providing the first simulation results for Gruhl's seminal experiments.

We have realized different honeycomb lattices for microwave photons in the 4 to 8 GHz band using superconducting spiral resonators. Each lattice comprises a few hundred sites. Two designs have been studied, one leading to two bands touching at the Dirac points and one where a gap opens at the Dirac points. Using a scanning laser technique to image the eigenmodes of this new type of photonic lattices, we are able to reconstruct their band structure. The measured bands are in excellent agreement with ab initio models that combine numerical simulations of the electromagnetic properties of the spiral resonator and analytical calculations.

Radio-frequency (RF) systems deliver the power to change the energy of a charged particle beam, and they are integral parts of linear and circular accelerators. A longitudinal electrical field in the direction of the beam is generated in a resonant structure, the RF cavity. As it directly interacts with the bunches of charged particles, the cavity can be considered as a coupler to transport energy from an RF power power amplifier to the beam. The power amplifier itself is driven by a low-level RF system assuring that frequency and phase are suitable for acceleration, and feedback loops improve the longitudinal beam stability. The spectrum of RF systems in particle accelerators in terms of frequency range and RF voltage is wide. Special emphasis is given to the constraints and requirements defined by the beam, which guides the appropriate choices for the RF systems., 31 pages, 38 figures, Proceedings of the CAS Course: Introduction to Accelerator Physics

High-throughput grain mapping with sub-nanometer spatial resolution is demonstrated using scanning nanobeam electron diffraction (also known as 4D scanning transmission electron microscopy, or 4D-STEM) combined with high-speed direct-electron detection. An electron probe size down to 0.5 nm in diameter is used and the sample investigated is a gold–palladium nanoparticle catalyst. Computational analysis of the 4D-STEM data sets is performed using a disk registration algorithm to identify the diffraction peaks followed by feature learning to map the individual grains. Two unsupervised feature learning techniques are compared: principal component analysis (PCA) and non-negative matrix factorization (NNMF). The characteristics of the PCA versus NNMF output are compared and the potential of the 4D-STEM approach for statistical analysis of grain orientations at high spatial resolution is discussed.

A new gradient-based formulation for predicting fracture in elastic–plastic solids is presented. Damage is captured by means of a phase field model that considers both the elastic and plastic works as driving forces for fracture. Material deformation is characterised by a mechanism-based strain gradient constitutive model. This non-local plastic-damage formulation is numerically implemented and used to simulate fracture in several paradigmatic boundary value problems. The case studies aim at shedding light into the role of the plastic and fracture length scales. It is found that the role of plastic strain gradients is twofold. When dealing with sharp defects like cracks, plastic strain gradients elevate local stresses and facilitate fracture. However, in the presence of non-sharp defects failure is driven by the localisation of plastic flow, which is delayed due to the additional work hardening introduced by plastic strain gradients.

Scanning diamond magnetometers based on the optically detected magnetic resonance of the nitrogenvacancy center offer very high sensitivity and noninvasive imaging capabilities when the stray fields emanating from ultrathin magnetic materials are sufficiently low (less than 10 mT). Beyond this low-field regime, the optical signal quenches and a quantitative measurement is challenging. While the fielddependent photoluminescence from the nitrogen-vacancy center can still provide qualitative information on magnetic morphology, this operation regime remains unexplored, particularly for surface magnetization larger than approximately 3 mA. Here, we introduce a multiangle reconstruction (MARE) that captures the full nanoscale domain morphology in all magnetic field regimes leading to photoluminescence quench. To demonstrate this, we use [Ir/Co/Pt]14 multilayer films with surface magnetization an order of magnitude larger than previous reports. Our approach brings noninvasive nanoscale magnetic field imaging capability of the nitrogen-vacancy center to the study of a wider pool of magnetic materials and phenomena.

Graphene integrated photonics provides several advantages over conventional Si photonics. Single layer graphene (SLG) enables fast, broadband, and energy-efficient electro-optic modulators, optical switches and photodetectors (GPDs), and is compatible with any optical waveguide. The last major barrier to SLG-based optical receivers lies in the low responsivity - electrical output per optical input - of GPDs compared to conventional PDs. Here we overcome this shortfall by integrating a photo-thermoelectric GPD with a Si microring resonator. Under critical coupling, we achieve $>$90% light absorption in a $\sim$6 $��$m SLG channel along the Si waveguide. Exploiting the cavity-enhanced light-matter interaction, causing carriers in SLG to reach $\sim$400 K for an input power of $\sim$0.6 mW, we get a voltage responsivity $\sim$90 V/W, demonstrating the feasibility of our approach. Our device is capable of detecting data rates up to 20 Gbit/s, with a receiver sensitivity enabling it to operate at a 10$^{-9}$ bit-error rate, on par with mature semiconductor technology. The natural generation of a voltage rather than a current, removes the need for transimpedance amplification, with a reduction of the energy-per-bit cost and foot-print, when compared to a traditional semiconductor-based receiver., 11 pages, 5 figures

Hard disk drives (HDDs) are used as secondary storage in digital electronic devices owing to low cost and large data storage capacity. Due to the exponentially increasing amount of data, there is a need to increase areal storage densities beyond ~1 Tb/in2. This requires the thickness of carbon overcoats (COCs) to be, The main limitation to the areal storage density of hard disk drives (HDDs) is the thickness of carbon overcoats protecting the disk media. Here

Railway systems form an important means of transport across the world. However, congestions or disruptions may significantly decrease these systems' efficiencies, making predicting and understanding the resulting train delays a priority for railway organisations. Delays are studied in a wide variety of models, which usually simulate trains as discrete agents carrying delays. In contrast, in this paper, we define a novel model for studying delays, where they spread across the railway network via a diffusion-like process. This type of modelling has various advantages such as quick computation and ease of applying various statistical tools like spectral methods, but it also comes with limitations related to the directional and discrete nature of delays and the trains carrying them. We apply the model to the Belgian railways and study its performance in simulating the delay propagation in severely disrupted railway situations. In particular, we discuss the role of spatial aggregation by proposing to cluster the Belgian railway system into sets of stations and adapt the model accordingly. We find that such aggregation significantly increases the model's performance. For some particular situations, a non-trivial optimal level of spatial resolution is found on which the model performs best. Our results show the potential of this type of delay modelling to understand large-scale properties of railway systems.

In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter, and for their applications in advanced technological fields. Among these compounds, LaB6 has a special place, being a traditional d-band metal without additional f bands. In order to understand the bulk electronic structure of the more complex rare-earth hexaborides, in this paper we investigate the bulk electronic structure of LaB6 using tender/hard x-ray photoemission spectroscopy, measuring both core-level and angle-resolved valence-band spectra. Furthermore, we compare the La 3d core level spectrum to cluster model calculations in order to understand the bulklike core-hole screening effects. The results show that the La 3d well-screened peak is at a lower binding energy compared to the main poorly screened peak; the relative intensity between these peaks depends on how strong the hybridization is between La and B atoms. We show that the recoil effect, negligible in the soft x-ray regime, becomes prominent at higher kinetic energies for lighter elements, such as boron, but is still negligible for heavy elements, such as lanthanum. In addition, we report the bulklike band structure of LaB6 determined by tender/hard x-ray angle-resolved photoemission spectroscopy (HARPES). We compare HARPES experimental results to the free-electron final-state calculations and to the more precise one-step photoemission theory including matrix element and phonon excitation effects. The agreement between the features present in the experimental ARPES data and the theoretical calculations is very good. In addition, we consider the nature and the magnitude of phonon excitations in order to interpret HARPES experimental data measured at different temperatures and excitation energies. We demonstrate that the one-step theory of photoemission and HARPES experiments provides, at present, the only approach capable of probing, both experimentally and theoretically, true "bulklike"electronic band structure of rare-earth hexaborides and strongly correlated materials.

In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter physics, and for their applications in advanced technological fields. Among these compounds, LaB$_6$ has a special place, being a traditional d-band metal without additional f- bands. In this paper we investigate the bulk electronic structure of LaB$_6$ using hard x-ray photoemission spectroscopy, measuring both core-level and angle-resolved valence-band spectra. By comparing La 3d core level spectra to cluster model calculations, we identify well-screened peak residing at a lower binding energy compared to the main poorly-screened peak; the relative intensity between these peaks depends on how strong the hybridization is between La and B atoms. We show that the recoil effect, negligible in the soft x-ray regime, becomes prominent at higher kinetic energies for lighter elements, such as boron, but is still negligible for heavy elements, such as lanthanum. In addition, we report the bulk-like band structure of LaB$_6$ determined by hard x-ray angle-resolved photoemission spectroscopy (HARPES). We interpret HARPES experimental results by the free-electron final-state calculations and by the more precise one-step photoemission theory including matrix element and phonon excitation effects. In addition, we consider the nature and the magnitude of phonon excitations in HARPES experimental data measured at different temperatures and excitation energies. We demonstrate that one step theory of photoemission and HARPES experiments provide, at present, the only approach capable of probing true bulk-like electronic band structure of rare-earth hexaborides and strongly correlated materials., Total 26 pages, Total 11 figures

The phase field fracture method is attracting significant interest. Phase field approaches have enabled predicting - on arbitrary geometries and dimensions - complex fracture phenomena such as crack branching, coalescence, deflection and nucleation. In this work, we present a simple and robust implementation of the phase field fracture method in the commercial finite element package Abaqus. The implementation exploits the analogy between the phase field evolution law and the heat transfer equation, enabling the use of Abaqus’ in-built features and circumventing the need for defining user elements. The framework is general, and is shown to accommodate different solution schemes (staggered and monolithic), as well as various constitutive choices for preventing damage under compression. The robustness and applicability of the numerical framework presented is demonstrated by addressing several 2D and 3D boundary value problems of particular interest. Focus is on the solution of paradigmatic case studies that are known to be particularly demanding from a convergence perspective. The results reveal that our phase field fracture implementation can be readily combined with other advanced computational features, such as contact, and deliver robust and precise solutions. The code developed can be downloaded from www.empaneda.com/codes .

We present a simple and robust implementation of the phase field fracture method in Abaqus. Unlike previous works, only a user material (UMAT) subroutine is used. This is achieved by exploiting the analogy between the phase field balance equation and heat transfer, which avoids the need for a user element mesh and enables taking advantage of Abaqus' in-built features. A unified theoretical framework and its implementation are presented, suitable for any arbitrary choice of crack density function and fracture driving force. Specifically, the framework is exemplified with the so-called AT1, AT2 and phase field-cohesive zone models (PF-CZM). Both staggered and monolithic solution schemes are handled. We demonstrate the potential and robustness of this new implementation by addressing several paradigmatic 2D and 3D boundary value problems. The numerical examples show how the current implementation can be used to reproduce numerical and experimental results from the literature, and efficiently capture advanced features such as complex crack trajectories, crack nucleation from arbitrary sites and contact problems. The code developed can be downloaded from www.empaneda.com/codes.

Scanning transmission electron microscopy (STEM) is an extremely versatile method for studying materials on the atomic scale. Many STEM experiments are supported or validated with electron scattering simulations. However, using the conventional multislice algorithm to perform these simulations can require extremely large calculation times, particularly for experiments with millions of probe positions as each probe position must be simulated independently. Recently, the PRISM algorithm was developed to reduce calculation times for large STEM simulations. Here, we introduce a new method for STEM simulation: partitioning of the STEM probe into "beamlets," given by a natural neighbor interpolation of the parent beams. This idea is compatible with PRISM simulations and can lead to even larger improvements in simulation time, as well requiring significantly less computer RAM. We have performed various simulations to demonstrate the advantages and disadvantages of partitioned PRISM STEM simulations. We find that this new algorithm is particularly useful for 4D-STEM simulations of large fields of view. We also provide a reference implementation of the multislice, PRISM and partitioned PRISM algorithms., Comment: 15 pages, 7 figures

Strongly-interacting nanomagnetic arrays are finding increasing use as model host systems for reconfigurable magnonics. The strong inter-element coupling allows for stark spectral differences across a broad microstate space due to shifts in the dipolar field landscape. While these systems have yielded impressive initial results, developing rapid, scaleable means to access abroad range of spectrally-distinct microstates is an open research problem.We present a scheme whereby square artificial spin ice is modified by widening a 'staircase' subset of bars relative to the rest of the array, allowing preparation of any ordered vertex state via simple global-field protocols. Available microstates range from the system ground-state to high-energy 'monopole' states, with rich and distinct microstate-specific magnon spectra observed. Microstate-dependent mode-hybridisation and anticrossings are observed at both remanence and in-field with dynamic coupling strength tunable via microstate-selection. Experimental coupling strengths are found up to g / 2$\pi$ = 0.15 GHz. Microstate control allows fine mode-frequency shifting, gap creation and closing, and active mode number selection.

By now it is well-understood that the usage of facemasks provides protection from transmission of viral loads through exhalation and inhalation of respiratory droplets. Therefore, during the current Covid-19 pandemic the usage of face masks is strongly recommended by health officials. Although three-layer masks are generally advised for usage, many commonly available or homemade masks contain only single and double layers. In this study, we show through detailed physics based analyses and high speed imaging that high momentum cough droplets on impingement on single- and double-layer masks can lead to significant partial penetration and more importantly atomization into numerous much smaller daughter droplets, thereby increasing the total population of the aerosol, which can remain suspended for a longer time. The possibility of secondary atomization of high momentum cough droplets due to impingement, hydrodynamic focusing and extrusion through the microscale pores in the fibrous network of the mask has not been explored before. However, this unique mode of aerosol generation poses a finite risk of infection as shown in this work. We also demonstrate that in single layer masks close to 70 % of a given droplet volume is atomized and only 30 % is trapped within the fibers. The entrapped volume is close to 90 % for double layer masks which still allows some atomization into smaller droplets. We however found that a triple-layer surgical mask permits negligible penetration and hence should be effective in preventing disease transmission., Comment: 8 pages, 4 figures, 1 table

Novel computational paradigms may provide the blueprint to help solving the time and energy limitations that we face with our modern computers, and provide solutions to complex problems more efficiently (with reduced time, power consumption and/or less device footprint) than is currently possible with standard approaches. Spintronics offers a promising basis for the development of efficient devices and unconventional operations for at least three main reasons: (i) the low-power requirements of spin-based devices, i.e., requiring no standby power for operation and the possibility to write information with small dynamic energy dissipation, (ii) the strong nonlinearity, time nonlocality, and/or stochasticity that spintronic devices can exhibit, and (iii) their compatibility with CMOS logic manufacturing processes. At the same time, the high endurance and speed of spintronic devices means that they can be rewritten or reconfigured frequently over the lifetime of a circuit, a feature that is essential in many emerging computing concepts. In this perspective, we will discuss how spintronics may aid in the realization of efficient devices primarily based on magnetic tunnel junctions and how those devices can impact in the development of three unconventional computing paradigms, namely, reservoir computing, probabilistic computing and memcomputing that in our opinion may be used to address some limitations of modern computers, providing a realistic path to intelligent hybrid CMOS-spintronic systems., 18 pages and 4 figures

Dual phase xenon detectors are widely used in experimental searches for galactic darkmatter particles. The origin of single electron backgrounds following prompt scintillation and proportional scintillation signals in these detectors is not fully understood, although there has been progress in recent years. In this paper, we describe single electron backgrounds in ${}^{83m}Kr$ calibration events and their correlation with drift and extraction fields, using the Particle Identification in Xenon at Yale (PIXeY) dual-phase xenon time projection chamber. The single electron background induced by the Fowler-Nordheim (FN) effect is measured, and its electric field dependence is quantified. The photoionization of grids and impurities by prompt scintillation and proportional scintillation also contributes to the single electron background., Comment: accepted for publication in JINST

The phenomenon of selective diffraction is extended to in-plane elastic waves and we design surface corrugated periodic laminates that incorporate crystal momentum transfer which, due to the rich physics embedded within the vector elastic system, results in frequency, angle and wave-type selective diffraction. The resulting devices are elastic grating couplers, with additional capabilities as compared to analogous scalar electromagnetic couplers, in that the elastic couplers possess the ability to split and independently redirect, through selective negative refraction, the two body waves present in the vector elastic system: compressional (P) and shear-vertical (SV) elastic waves. The design paradigm, and interpretation, is aided by obtaining isofrequency contours via a non-dimensionalised transfer matrix method., Comment: 9 pages, 5 figures

Van der Waals materials exhibit naturally passivated surfaces and can form versatile heterostructures, enabling observation of carrier transport mechanisms not seen in three-dimensional materials. Here we report observation of a "band bending junction", a new type of semiconductor homojunction whose surface potential landscape depends solely on a difference in thickness between the two semiconductor regions atop a buried heterojunction interface. Using MoS2 on Au to form a buried heterojunction interface, we find that lateral surface potential differences can arise in MoS2 from the local extent of vertical band bending in thin and thick MoS2 regions. Using scanning ultrafast electron microscopy, we examine the spatiotemporal dynamics of photogenerated charge carriers and find that lateral carrier separation is enabled by a band bending junction, which is confirmed with semiconductor transport simulations. Band bending junctions may therefore enable new electronic and optoelectronic devices in Van der Waals materials that rely on thickness variations rather than doping to separate charge carriers., Comment: 16 pages, 4 figures

The development of silicon anodes to replace conventional graphite in efforts to increase energy densities of lithium-ion batteries has been largely impeded by poor interfacial stability against liquid electrolytes. Here, stable operation of 99.9 weight% micro-Si (uSi) anode is enabled by utilizing the interface passivating properties of sulfide based solid-electrolytes. Bulk to surface characterization, as well as quantification of interfacial components showed that such an approach eliminates continuous interfacial growth and irreversible lithium losses. In uSi || layered-oxide full cells, high current densities at room temperature (5 mA cm 2), wide operating temperature (-20{\deg}C to 80{\deg}C) and high loadings (>11 mAh cm-2) were demonstrated for both charge and discharge operations. The promising battery performance can be attributed to both the desirable interfacial property between uSi and sulfide electrolytes, as well as the unique chemo-mechanical behavior of the Li-Si alloys., Comment: 13 pages, 5 figures

The presence of interface recombination in a complex multilayered thin-film solar structure causes a disparity between the internal open-circuit voltage (VOC,in), measured by photoluminescence, and the external open-circuit voltage (VOC,ex) i.e. an additional VOC deficit. Higher VOC,ex value aim require a comprehensive understanding of connection between VOC deficit and interface recombination. Here, a deep near-surface defect model at the absorber/buffer interface is developed for copper indium di-selenide solar cells grown under Cu excess conditions to explain the disparity between VOC,in and VOC,ex.. The model is based on experimental analysis of admittance spectroscopy and deep-level transient spectroscopy, which show the signature of deep acceptor defect. Further, temperature-dependent current-voltage measurements confirm the presence of near surface defects as the cause of interface recombination. The numerical simulations show strong decrease in the local VOC,in near the absorber/buffer interface leading to a VOC deficit in the device. This loss mechanism leads to interface recombination without a reduced interface bandgap or Fermi level pinning. Further, these findings demonstrate that the VOC,in measurements alone can be inconclusive and might conceal the information on interface recombination pathways, establishing the need for complementary techniques like temperature dependent current voltage measurements to identify the cause of interface recombination in the devices., Comment: 28 pages,14 figures, 1 table

We derive a general lower bound on distributions of entropy production in interacting active matter systems. The bound is tight in the limit that interparticle correlations are small and short-ranged, which we explore in four canonical active matter models. In all models studied, the bound is weak where collective fluctuations result in long-ranged correlations, which subsequently links the locations of phase transitions to enhanced entropy production fluctuations. We develop a theory for the onset of enhanced fluctuations and relate it to specific phase transitions in active Brownian particles. We also derive optimal control forces that realize the dynamics necessary to tune dissipation and manipulate the system between phases. In so doing, we uncover a general relationship between entropy production and pattern formation in active matter, as well as ways of controlling it.

The phase field paradigm, in combination with a suitable variational structure, has opened a path for using Griffith's energy balance to predict the fracture of solids. These so-called phase field fracture methods have gained significant popularity over the past decade, and are now part of commercial finite element packages and engineering fitness- for-service assessments. Crack paths can be predicted, in arbitrary geometries and dimensions, based on a global energy minimization-without the need for ad hoc criteria. In this work, we review the fundamentals of phase field fracture methods and examine their capabilities in delivering predictions in agreement with the classical fracture mechanics theory pioneered by Griffith. The two most widely used phase field fracture models are implemented in the context of the finite element method, and several paradigmatic boundary value problems are addressed to gain insight into their predictive abilities across all cracking stages; both the initiation of growth and stable crack propagation are investigated. In addition, we examine the effectiveness of phase field models with an internal material length scale in capturing size effects and the transition flaw size concept. Our results show that phase field fracture methods satisfactorily approximate classical fracture mechanics predictions and can also reconcile stress and toughness criteria for fracture. The accuracy of the approximation is however dependent on modelling and constitutive choices; we provide a rationale for these differences and identify suitable approaches for delivering phase field fracture predictions that are in good agreement with well-established fracture mechanics paradigms. This article is part of a discussion meeting issue 'A cracking approach to inventing new tough materials: fracture stranger than friction'., Royal Commission for the 1851 Exhibition

Railway systems form an important means of transport across the world. However, congestions or disruptions may significantly decrease these systems' efficiencies, making predicting and understanding the resulting train delays a priority for railway organisations. Delays are studied in a wide variety of models, which usually simulate trains as discrete agents carrying delays. In contrast, in this paper, we define a novel model for studying delays, where they spread across the railway network via a diffusion-like process. This type of modelling has various advantages such as quick computation and ease of applying various statistical tools like spectral methods, but it also comes with limitations related to the directional and discrete nature of delays and the trains carrying them. We apply the model to the Belgian railways and study its performance in simulating the delay propagation in severely disrupted railway situations. In particular, we discuss the role of spatial aggregation by proposing to cluster the Belgian railway system into sets of stations and adapt the model accordingly. We find that such aggregation significantly increases the model's performance. For some particular situations, a non-trivial optimal level of spatial resolution is found on which the model performs best. Our results show the potential of this type of delay modelling to understand large-scale properties of railway systems., Comment: 17 pages, under review currently

A wide range of natural and industrial processes involve heat and mass transport in porous media. In some important cases the transported substance may undergo phase change, e.g. from liquid to solid and vice versa in the case of freezing and thawing of soils. The predictive modelling of such phenomena faces physical (multiple physical processes taking place) and mathematical (evolving interface with step change of properties) challenges. In this work, we develop and test a non-local approach based on bond-based peridynamics which addresses the challenges successfully. Our formulation allows for predicting the location of the interface between phases, and for calculating the temperature and pressure distributions within the saturated porous medium under the conditions of pressure driven water flow. The formulation is verified against existing analytical solutions for 1D problems, as well as finite element transient solutions for 2D problems. The agreement found by the verification exercise demonstrates the accuracy of the proposed methodology. The detailed coupled description of heat and hydraulic processes can be considered as a critical step towards a thermo-hydro-mechanical model, which will allow, for example, description of the hydrological behaviour of permafrost soils and the frost heave phenomenon., Comment: 29 pages, 11 figures

Several fields of applications require a reliable characterization of the photothermal response and heat dissipation of nanoscopic systems, which remains a challenging task for both modeling and experimental measurements. Here, we present an implementation of anti-Stokes thermometry that enables the in situ photothermal characterization of individual nanoparticles (NPs) from a single hyperspectral photoluminescence confocal image. The method is label-free, potentially applicable to any NP with detectable anti-Stokes emission, and does not require any prior information about the NP itself or the surrounding media. With it, we first studied the photothermal response of spherical gold NPs of different sizes on glass substrates, immersed in water, and found that heat dissipation is mainly dominated by the water for NPs larger than 50 nm. Then, the role of the substrate was studied by comparing the photothermal response of 80 nm gold NPs on glass with sapphire and graphene, two materials with high thermal conductivity. For a given irradiance level, the NPs reach temperatures 18% lower on sapphire and 24% higher on graphene than on bare glass. The fact that the presence of a highly conductive material such as graphene leads to a poorer thermal dissipation demonstrates that interfacial thermal resistances play a very significant role in nanoscopic systems and emphasize the need for in situ experimental thermometry techniques. The developed method will allow addressing several open questions about the role of temperature in plasmon-assisted applications, especially ones where NPs of arbitrary shapes are present in complex matrixes and environments.

Various volatile aerosols have been associated with adverse health effects; however, characterization of these aerosols is challenging due to their dynamic nature. Here we present a method that directly measures the volatility of particulate matter (PM) using computational microscopy and deep learning. This method was applied to aerosols generated by electronic cigarettes (e-cigs), which vaporize a liquid mixture (e-liquid) that mainly consists of propylene glycol (PG), vegetable glycerin (VG), nicotine, and flavoring compounds. E-cig generated aerosols were recorded by a field-portable computational microscope, using an impaction-based air sampler. A lensless digital holographic microscope inside this mobile device continuously records the inline holograms of the collected particles. A deep learning-based algorithm is used to automatically reconstruct the microscopic images of e-cig generated particles from their holograms, and rapidly quantify their volatility. To evaluate the effects of e-liquid composition on aerosol dynamics, we measured the volatility of the particles generated by flavorless, nicotine-free e-liquids with various PG/VG volumetric ratios, revealing a negative correlation between the particles' volatility and the volumetric ratio of VG in the e-liquid. For a given PG/VG composition, the addition of nicotine dominated the evaporation dynamics of the e-cig aerosol and the aforementioned negative correlation was no longer observed. We also revealed that flavoring additives in e-liquids significantly decrease the volatility of e-cig aerosol. The presented holographic volatility measurement technique and the associated mobile device might provide new insights on the volatility of e-cig generated particles and can be applied to characterize various volatile PM., Comment: 23 Pages, 4 Figures

There is renewed interest in using advanced techniques to characterize ancient Roman concrete due to its exceptional durability and low-carbon footprint. In the present work, samples were drilled from the “Hospitium” in Pompeii and were analyzed by synchrotron microtomography (μCT) and neutron radiography to study how the microstructure, including the presence of induced cracks, affects their water adsorption. The water distribution and absorptivity were quantified by neutron radiography. The 3D crack propagation, pore size distribution and orientation, tortuosity, and connectivity were analyzed from μCT results using advanced imaging methods. Porosity was also measured by mercury intrusion porosimetry (MIP) as a reference. Ductile fracture patterns were observed once cracks were introduced. Compared to Portland cement mortar/concrete, the Pompeii samples had relatively high porosity, low connectivity, and a similar coefficient of capillary penetration. In addition, permeability was predicted from models based on percolation theory and pore structure data to evaluate the fluid transport properties. Understanding the microstructure of ancient Pompeii concrete is important because it could inspire the development of modern concrete with high durability.