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Let $\mathbb{F}_q$ be the finite field with $q=p^s$ elements, where $p$ is an odd prime and $s$ a positive integer. In this paper, we define the function $f(X)=(cX^q+aX)(X^{q}-X)^{n-1}$, for $a,c\in\mathbb{F}_q$ and $n\geq 1$. We study the dynamics of the function $f(X)$ over the finite field $\mathbb{F}_{q^2}$, determining cycle lengths and number of cycles. We also show that all trees attached to cyclic elements are isomorphic, with the exception of the tree hanging from zero. We also present the general shape of such hanging trees, which concludes the complete description of the functional graph of $f(X)$.

We present a novel computational framework to assess the structural integrity of welds. In the first stage of the simulation framework, local fractions of microstructural constituents within weld regions are predicted based on steel composition and welding parameters. The resulting phase fraction maps are used to define heterogeneous properties that are subsequently employed in structural integrity assessments using an elastoplastic phase field fracture model. The framework is particularised to predicting failure in hydrogen pipelines, demonstrating its potential to assess the feasibility of repurposing existing pipeline infrastructure to transport hydrogen. First, the process model is validated against experimental microhardness maps for vintage and modern pipeline welds. Additionally, the influence of welding conditions on hardness and residual stresses is investigated, demonstrating that variations in heat input, filler material composition, and weld bead order can significantly affect the properties within the weld region. Coupled hydrogen diffusion-fracture simulations are then conducted to determine the critical pressure at which hydrogen transport pipelines will fail. To this end, the model is enriched with a microstructure-sensitive description of hydrogen transport and hydrogen-dependent fracture resistance. The analysis of an X52 pipeline reveals that even 2 mm defects in a hard heat-affected zone can drastically reduce the critical failure pressure.

Future cosmic microwave background (CMB) experiments are primarily targeting a detection of the primordial $B$-mode polarisation. The faintness of this signal requires exquisite control of systematic effects which may bias the measurements. In this work, we derive requirements on the relative calibration accuracy of the overall polarisation gain ($\Delta g_\nu$) for LiteBIRD experiment, through the application of the blind Needlet Internal Linear Combination (NILC) foreground-cleaning method. We find that minimum variance techniques, as NILC, are less affected by gain calibration uncertainties than a parametric approach, which requires a proper modelling of these instrumental effects. The tightest constraints are obtained for frequency channels where the CMB signal is relatively brighter (166 GHz channel, $\Delta {g}_\nu \approx 0.16 \%$), while, with a parametric approach, the strictest requirements were on foreground-dominated channels. We then propagate gain calibration uncertainties, corresponding to the derived requirements, into all frequency channels simultaneously. We find that the overall impact on the estimated $r$ is lower than the required budget for LiteBIRD by almost a factor $5$. The adopted procedure to derive requirements assumes a simple Galactic model. We therefore assess the robustness of obtained results against more realistic scenarios by injecting the gain calibration uncertainties, according to the requirements, into LiteBIRD simulated maps and assuming intermediate- and high-complexity sky models. In this case, we employ the so-called Multi-Clustering NILC (MC-NILC) foreground-cleaning pipeline and obtain that the impact of gain calibration uncertainties on $r$ is lower than the LiteBIRD gain systematics budget for the intermediate-complexity sky model. For the high-complexity case, instead, it would be necessary to tighten the requirements by a factor $1.8$., Comment: 29 pages, 11 figures

We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity and trapping. However, interpreting the output of TDS experiments is non-trivial and requires appropriate post-processing tools. This work introduces the first software tool capable of simulating TDS curves for arbitrary choices of material parameters and hydrogen trap characteristics, using the primary hydrogen diffusion and trapping models (Oriani, McNabb-Foster). Moreover, TDS Simulator contains a specific functionality for loading experimental TDS data and conducting the inverse calibration of a selected transport model, providing automatic estimates of the density and binding energy of each hydrogen trap type in the material. In its first version, TDS Simulator is provided as a MATLAB App, which is made freely available to the community and provides a simple graphical user interface (GUI) to make use of TDS Simulator straightforward. As reported in the present manuscript, the outputs of TDS Simulator have been extensively validated against literature data. Demonstrations of automatic determination of trap characteristics from experimental data through the optimisation tool are also provided. The present work enables an efficient and straightforward characterisation of hydrogen-material characteristics relevant to multiple applications, from nuclear fusion to the development of hydrogen-compatible materials for the hydrogen economy. TDS Simulator can be downloaded from https://mechmat.web.ox.ac.uk/codes.

This work focuses on the study of the AME, an important emission mechanism between 10 and 60 GHz whose polarization properties are not yet fully understood, and is therefore a potential contaminant for future CMB polarization observations. We use new QUIJOTE-MFI maps 11, 13, 17 and 19 GHz, together with other public ancillary data including WMAP and Planck, to study the polarization properties of the AME in three Galactic regions: rho-Ophiuchi, Perseus and W43. We have obtained the SEDs for those three regions over the frequency range 0.4-3000 GHz, both in intensity and polarization. The intensity SEDs are well described by a combination of free-free emission, thermal dust, AME and CMB anisotropies. In polarization, we extracted the flux densities using all available data between 11 and 353 GHz. We implemented an improved intensity-to-polarization leakage correction that has allowed for the first time to derive reliable polarization constraints well below the 1% level from Planck-LFI data. A frequency stacking of maps in the range 10-60 GHz has allowed us to reduce the statistical noise and to push the upper limits on the AME polarization level. We have obtained upper limits on the AME polarization fraction of order <1% (95% confidence level) for the three regions. In particular we get Pi_AME < 1.1% (at 28.4 GHz), Pi_AME < 1.1% (at 22.8 GHz) and Pi_AME < 0.28% (at 33 GHz) in rho-Ophiuchi, Perseus and W43 respectively. At the QUIJOTE 17 GHz frequency band, we get Pi_AME< 5.1% for rho-Ophiuchi, Pi_AME< 3.5% for Perseus and Pi_AME< 0.85% for W43. Our final upper limits derived using the stacking procedure are Pi_AME < 0.58% for rho-Ophiuchi, Pi_AME < 1.64% for Perseus and Pi_AME < 0.31% for W43. Altogether, these are the most stringent constraints to date on the AME polarization fraction of these three star-forming regions., Comment: 26 pages. 15 figures. Submitted to A&A. Comments welcome

Accelerated impressed current testing is the most common experimental method for assessing the susceptibility to corrosion-induced cracking, the most prominent challenge to the durability of reinforced concrete structures. Although it is well known that accelerated impressed current tests lead to slower propagation of cracks (with respect to corrosion penetration) than in natural conditions, which results in overestimations of the delamination/spalling time, the origins of this phenomenon have puzzled researchers for more than a quarter of a century. In view of recent experimental findings, it is postulated that the phenomenon can be attributed to the variability of rust composition and density, specifically to the variable ratio of the mass fractions of iron oxide and iron hydroxide-oxide, which is affected by the magnitude of the applied corrosion current density. Based on this hypothesis, a corrosion-induced cracking model for virtual impressed-current testing is presented. The simulation results obtained with the proposed model are validated against experimental data, showing good agreement. Importantly, the model can predict corrosion-induced cracking under natural conditions and thus allows for the calculation of a newly proposed crack width slope correction factor, which extrapolates the surface crack width measured during accelerated impressed current tests to corrosion in natural conditions.

A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links the surface polarization variation associated with the charging kinetics of an electric double layer (EDL) to the mesoscale transport. The effects of the EDL are integrated as a boundary condition on the solution potential equation. The boundary condition controls the magnitude of the solution potential at the electrode-electrolyte interface. The ion concentration field outside the EDL is obtained by solving the electro-diffusion equation and Ohm's law for the solution potential. The model is validated against the classic benchmark pencil electrode test. The framework developed reproduces experimental measurements of both pit kinetics and transient current density response. The model enables more accurate information on corrosion damage, current density, and environmental response in terms of the distribution of electric potential and charged species. The sensitivity analysis for different properties of the EDL is performed to investigate their role in the electrochemical response of the system. Simulation results show that the properties of the EDL significantly influence the transport of ionic species in the electrolyte.

We present solutions to the Einstein-Klein Gordon system representing boson stars in the slow rotation approximation. By considering slow rotation we are able to reduce the number of equations yielding a system of ordinary differential equations that is conveniently solved numerically without the need of expensive computational resources. We find sequences of solutions and describe some of their physical properties such as, total mass, angular momentum and compactness. We also consider the dynamics of particles (geodesics) in the resulting spacetime. A detailed comparison with fully rotating boson stars (non-linear treatment) is performed by showing the region of validity of the slow-rotation approximation., Comment: 21 pages, 12 figures

Large angular scale surveys in the absence of atmosphere are essential for measuring the primordial $B$-mode power spectrum of the Cosmic Microwave Background (CMB). Since this proposed measurement is about three to four orders of magnitude fainter than the temperature anisotropies of the CMB, in-flight calibration of the instruments and active suppression of systematic effects are crucial. We investigate the effect of changing the parameters of the scanning strategy on the in-flight calibration effectiveness, the suppression of the systematic effects themselves, and the ability to distinguish systematic effects by null-tests. Next-generation missions such as LiteBIRD, modulated by a Half-Wave Plate (HWP), will be able to observe polarisation using a single detector, eliminating the need to combine several detectors to measure polarisation, as done in many previous experiments and hence avoiding the consequent systematic effects. While the HWP is expected to suppress many systematic effects, some of them will remain. We use an analytical approach to comprehensively address the mitigation of these systematic effects and identify the characteristics of scanning strategies that are the most effective for implementing a variety of calibration strategies in the multi-dimensional space of common spacecraft scan parameters. We also present Falcons, a fast spacecraft scanning simulator that we developed to investigate this scanning parameter space.

We introduce a formula for determining the number of codewords of weight 2 in cyclic codes and provide results related to the count of codewords with weight 3. Additionally, we establish a recursive relationship for binary cyclic codes that connects their weight distribution to the number of solutions of associated systems of polynomial equations. This relationship allows for the computation of weight distributions from known solutions of systems of diagonal equations and vice versa, offering a new insight into the structure and properties of binary cyclic codes.

Recent observations have indicated a Cosmic Microwave Background (CMB) temperature decrement in the direction of local galaxies within the 2MASS Redshift Survey. We investigate this detection by analyzing its frequency dependence and sensitivity to component separation methods, suggesting that Galactic foregrounds are unlikely to be the cause. Contrary to previous studies, we find that the decrement is independent of galaxy type, indicating a possible correlation between the CMB and the overall matter density field. To test this hypothesis, we employ three analytical approaches: cross-correlation analysis, template fitting, and Bayes Factor calculation. Our cross-correlation analysis shows a significant correlation (p < 0.7%) between the CMB and the 2MASS Redshift Survey projected matter density at distances below 50 Mpc/h. Template fitting and Bayes Factor analyses support this finding, albeit with lower significance levels (1% - 5%). Importantly, we do not detect this signal beyond 50 Mpc/h, which constrains potential physical interpretations. We discuss that the physical origin of this correlation could potentially be linked to the dark matter distribution in the halos of galaxies. Further investigation is required to confirm and understand this intriguing connection between the CMB and local matter distribution., Comment: 22 pages, 9 figures

We assess the capabilities of the LiteBIRD mission to map the hot gas distribution in the Universe through the thermal Sunyaev-Zeldovich (SZ) effect. Our analysis relies on comprehensive simulations incorporating various sources of Galactic and extragalactic foreground emission, while accounting for specific instrumental characteristics of LiteBIRD, such as detector sensitivities, frequency-dependent beam convolution, inhomogeneous sky scanning, and $1/f$ noise. We implement a tailored component-separation pipeline to map the thermal SZ Compton $y$-parameter over 98% of the sky. Despite lower angular resolution for galaxy cluster science, LiteBIRD provides full-sky coverage and, compared to the Planck satellite, enhanced sensitivity, as well as more frequency bands to enable the construction of an all-sky $y$-map, with reduced foreground contamination at large and intermediate angular scales. By combining LiteBIRD and Planck channels in the component-separation pipeline, we obtain an optimal $y$-map that leverages the advantages of both experiments, with the higher angular resolution of the Planck channels enabling the recovery of compact clusters beyond the LiteBIRD beam limitations, and the numerous sensitive LiteBIRD channels further mitigating foregrounds. The added value of LiteBIRD is highlighted through the examination of maps, power spectra, and one-point statistics of the various sky components. After component separation, the $1/f$ noise from LiteBIRD is effectively mitigated below the thermal SZ signal at all multipoles. Cosmological constraints on $S_8=\sigma_8\left(\Omega_{\rm m}/0.3\right)^{0.5}$ obtained from the LiteBIRD-Planck combined $y$-map power spectrum exhibits a 15% reduction in uncertainty compared to constraints from Planck alone. This improvement can be attributed to the increased portion of uncontaminated sky available in the LiteBIRD-Planck combined $y$-map., Comment: 38 pages, 13 figures, abstract shortened. Updated to match version accepted by JCAP

This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society, predicting corrosion damage has been an elusive goal for scientists and engineers. The application of phase-field modelling to corrosion not only enables tracking the electrolyte-metal interface but also provides an avenue to explicitly simulate the underlying mesoscale physical processes. This lays the grounds for developing the first generation of mechanistic corrosion models, which can capture key phenomena such as film rupture and repassivation, the transition from activation- to diffusion-controlled corrosion, interactions with mechanical fields, microstructural and electrochemical effects, intergranular corrosion, material biodegradation, and the interplay with other environmentally-assisted damage phenomena such as hydrogen embrittlement.

LiteBIRD, the next-generation cosmic microwave background (CMB) experiment, aims for a launch in Japan's fiscal year 2032, marking a major advancement in the exploration of primordial cosmology and fundamental physics. Orbiting the Sun-Earth Lagrangian point L2, this JAXA-led strategic L-class mission will conduct a comprehensive mapping of the CMB polarization across the entire sky. During its 3-year mission, LiteBIRD will employ three telescopes within 15 unique frequency bands (ranging from 34 through 448 GHz), targeting a sensitivity of 2.2\,$\mu$K-arcmin and a resolution of 0.5$^\circ$ at 100\,GHz. Its primary goal is to measure the tensor-to-scalar ratio $r$ with an uncertainty $\delta r = 0.001$, including systematic errors and margin. If $r \geq 0.01$, LiteBIRD expects to achieve a $>5\sigma$ detection in the $\ell=$2-10 and $\ell=$11-200 ranges separately, providing crucial insight into the early Universe. We describe LiteBIRD's scientific objectives, the application of systems engineering to mission requirements, the anticipated scientific impact, and the operations and scanning strategies vital to minimizing systematic effects. We will also highlight LiteBIRD's synergies with concurrent CMB projects., Comment: 23 pages, 9 figures, 1 table, SPIE Astronomical Telescopes + Instrumentation 2024

A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen contributions. Hydrogen-assisted fatigue crack growth predictions exhibit an excellent agreement with experiments over all the scenarios considered, spanning multiple load ratios, H2 pressures and loading frequencies. These are obtained without any calibration with hydrogen-assisted fatigue data, taking as input only mechanical and hydrogen transport material properties, the material's fatigue characteristics (from a single test in air), and the sensitivity of fracture toughness to hydrogen content. Furthermore, the model is used to determine: (i) what are suitable test loading frequencies to obtain conservative data, and (ii) the underestimation made when not pre-charging samples. The model can handle both laboratory specimens and large-scale engineering components, enabling the Virtual Testing paradigm in infrastructure exposed to hydrogen environments and cyclic loading.

The presence of astrophysical emissions in microwave observations forces us to perform component separation to extract the Cosmic Microwave Background (CMB) signal. However, even in the most optimistic cases, there are still strongly contaminated regions, such as the Galactic plane or those with emission from extragalactic point sources, which require the use of a mask. Since many CMB analyses, especially the ones working in harmonic space, need the whole sky map, it is crucial to develop a reliable inpainting algorithm that replaces the values of the excluded pixels by others statistically compatible with the rest of the sky. This is especially important when working with $Q$ and $U$ sky maps in order to obtain $E$- and $B$-mode maps which are free from $E$-to-$B$ leakage. In this work we study a method based on Gaussian Constrained Realizations (GCR), that can deal with both intensity and polarization. Several tests have been performed to asses the validation of the method, including the study of the one-dimensional probability distribution function (1-PDF), E- and B-mode map reconstruction, and power spectra estimation. We have considered two scenarios for the input simulation: one case with only CMB signal and a second one including also Planck PR4 semi-realistic noise. Even if we are limited to low resolution maps, $N_{\mathrm{side}} = $ 64 if $T$, $Q$ and $U$ are considered, we believe that this is a useful approach to be applied to future missions such as LiteBIRD, where the target are the largest scales., Comment: 26 pages, 24 figures. Minor changes in the text. New Appendix B. Updated to match the final version published in JCAP

Transient stability is a complex phenomenon presented in multi-machine and multi-converter systems, and it is still considered a key limiting factor for stressed power systems. The increasing integration of non-synchronous generation further emphasises the need to address the challenges of improving the transient stability faced by these power systems. Several studies have focused on developing control strategies for GFM-VSCs to improve transient stability. These strategies include the use of current limiting algorithms and/or control of active/reactive power injections. This paper investigates the impact of fast voltage boosters (FVBs) and hybrid current limiters (HCLs) on transient stability of power systems with 100% grid-forming VSC-based generators. Short-circuit simulations and critical clearing time analysis are performed to evaluate the effectiveness of HCLs and FVBs in improving transient stability. The simulation results demonstrate the effectiveness of these approaches in avoiding the loss of synchronism. This research contributes to the current studies on transient stability in power systems and provides valuable insights into the potential of HCLs and FVBs as effective approaches to improve system stability., Comment: 23 pages, 20 figures

A modelling framework for predicting carbonation-induced corrosion in reinforced concrete is presented. The framework constituents include a new model for water transport in cracked concrete, a link between corrosion current density and water saturation, and a theory for characterising concrete carbonation. The theoretical framework is numerically implemented using the finite element method and model predictions are extensively benchmarked against experimental data. The results show that the model is capable of accurately predicting carbonation progress, as well as wetting and drying of cracked and uncracked concrete, revealing a very good agreement with independent experiments from a set of consistent parameters. In addition, insight is gained into the evolution of carbonation penetration and corrosion current density under periodic wetting and drying conditions. Among others, we find that cyclic wetting periods significantly speed up the carbonation progress and that the induced corrosion current density is very sensitive to concrete saturation.

Combined experiments and computational modelling are used to increase understanding of the suitability of the Single-Edge Notch Tension (SENT) test for assessing hydrogen embrittlement susceptibility. The SENT tests were designed to provide the mode I threshold stress intensity factor ($K_{\text{th}}$) for hydrogen-assisted cracking of a C110 steel in two corrosive environments. These were accompanied by hydrogen permeation experiments to relate the environments to the absorbed hydrogen concentrations. A coupled phase-field-based deformation-diffusion-fracture model is then employed to simulate the SENT tests, predicting $K_{\text{th}}$ in good agreement with the experimental results and providing insights into the hydrogen absorption-diffusion-cracking interactions. The suitability of SENT testing and its optimal characteristics (e.g., test duration) are discussed in terms of the various simultaneous active time-dependent phenomena, triaxiality dependencies, and regimes of hydrogen embrittlement susceptibility.

Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables that determine HE susceptibility and provide an overview of the latest understanding of HE mechanisms. We discuss hydrogen uptake and how it can be managed. We summarize hydrogen trapping and the techniques used for its characterization. We also review literature that argues that hydrogen trapping can be used to decrease HE susceptibility. We discuss the future research that is required to advance the understanding of HE and hydrogen trapping and to develop HE-resistant alloys.

An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on crystallographic orientation. The model considers the formation and charging dynamics of an electric double layer through a new general boundary condition for the solution potential. The potential of the model is demonstrated by simulating corrosion in polycrystalline materials with various grain morphology distributions. The results show that incorporating the underlying microstructure yields more extensive defects, faster defect kinetics, and irregular pit and crack shapes relative to a microstructurally-insensitive homogeneous material scenario.

In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their lifetime. Many degradation processes arise through mechanics via the development of diffusion-induced stress and volumetric strains within the various constituent materials in a battery. From particle cracking in lithium-ion batteries to lithium dendrite-based fracture of solid electrolytes in solid-state batteries, it is clear that significant barriers exist in the development of these energy storage systems, where chemomechanics plays a central part. To accelerate technological and scientific advances in this area, multi-scale and highly coupled multiphysics modelling must be carried out that includes mechanics-based phenomena. In this perspective article, we provide an introduction to chemomechanical modelling, the various physical problems that it addresses, and the issues that need to be resolved in order to expand its use within the field of battery technology.

In this work, we describe our contribution to the Purdue-SANDIA-LLNL \emph{Damage Mechanics Challenge}. The phase field fracture model is adopted to blindly estimate the failure characteristics of the challenge test, an unconventional three-point bending experiment on an additively manufactured rock resembling a type of gypsum. The model is formulated in a variationally consistent fashion, incorporating a volumetric-deviatoric strain energy decomposition, and the numerical implementation adopts a monolithic unconditionally stable solution scheme. Our focus is on providing an efficient and simple yet rigorous approach capable of delivering accurate predictions based solely on physical parameters. Model inputs are Young's modulus $E$, Poisson's ratio $\nu$, toughness $G_c$ and strength $\sigma_c$ (as determined by the choice of phase field length scale $\ell$). We show that a single mode I three-point bending test is sufficient to calibrate the model, and that the calibrated model can then reliably predict the force versus displacement responses, crack paths and surface crack morphologies of more intricate three-point bending experiments that are inherently mixed-mode. Importantly, our peak load, crack trajectory and crack surface morphology predictions for the challenge test, submitted before the experimental data was released, show a remarkable agreement with experiments. The characteristics of the challenge, and how changes in these can impact the predictive abilities of phase field fracture models, are also discussed.

We present detailed forecasts for the constraints on primordial magnetic fields (PMFs) that will be obtained with the LiteBIRD satellite. The constraints are driven by the effects of PMFs on the CMB anisotropies: the gravitational effects of magnetically-induced perturbations; the effects on the thermal and ionization history of the Universe; the Faraday rotation imprint on the CMB polarization; and the non-Gaussianities induced in polarization anisotropies. LiteBIRD represents a sensitive probe for PMFs and by exploiting all the physical effects, it will be able to improve the current limit coming from Planck. In particular, thanks to its accurate $B$-mode polarization measurement, LiteBIRD will improve the constraints on infrared configurations for the gravitational effect, giving $B_{\rm 1\,Mpc}^{n_{\rm B} =-2.9} < 0.8$ nG at 95% C.L., potentially opening the possibility to detect nanogauss fields with high significance. We also observe a significant improvement in the limits when marginalized over the spectral index, $B_{1\,{\rm Mpc}}^{\rm marg}< 2.2$ nG at 95% C.L. From the thermal history effect, which relies mainly on $E$-mode polarization data, we obtain a significant improvement for all PMF configurations, with the marginalized case, $\sqrt{\langle B^2\rangle}^{\rm marg}<0.50$ nG at 95% C.L. Faraday rotation constraints will take advantage of the wide frequency coverage of LiteBIRD and the high sensitivity in $B$ modes, improving the limits by orders of magnitude with respect to current results, $B_{1\,{\rm Mpc}}^{n_{\rm B} =-2.9} < 3.2$ nG at 95% C.L. Finally, non-Gaussianities of the $B$-mode polarization can probe PMFs at the level of 1 nG, again significantly improving the current bounds from Planck. Altogether our forecasts represent a broad collection of complementary probes, providing conservative limits on PMF characteristics that will be achieved with LiteBIRD., Comment: 51 pages, 24 figures, abstract shortened

Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a coupled finite element model, we explore the impacts of diffusion-induced stresses on the failure mechanisms of an exemplar system with an NMC811 core and an NMC111 shell. In particular, we systematically compare the implications of assuming constant material properties against using Li concentration-dependent diffusion coefficient and partial molar volume. With constant material properties, our results show that smaller cores with thinner shells avoid debonding and fracture regimes. When factoring in a concentration-dependent partial molar volume, the maximum values of tensile hoop stress in the shell are found to be significantly lower than those predicted with constant properties, reducing the likelihood of fracture. Furthermore, with a concentration-dependent diffusion coefficient, significant barriers to full electrode utilisation are observed due to reduced lithium mobility at high states of lithiation. This provides a possible explanation for the reduced accessible capacity observed in experiments. Shell thickness is found to be the dominant factor in precluding structural integrity once the concentration dependency is accounted for. These findings shed new light on the performance and effective design of core-shell electrode particles.

We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the Volmer-Heyrovsky reaction pathway, challenging the common consideration of Volmer-Tafel dominance. Polarization slopes agree with the Volmer or Heyrovsky rate-determining step, with limitations at high overpotential. The evolution of steady-state permeation current density with overpotential is rationalised through newly-developed theory. Surface activity and absorption trends are captured. Combined with modelling, this work provides a path for quantifying hydrogen uptake and establishing an equivalent fugacity for aqueous electrolytes.

We present a wrapper that allows Abaqus user material subroutines (UMATs) to be used as an External Material library in the software COMSOL Multiphysics. The wrapper, written in C language, transforms COMSOL's external material subroutine inputs and outputs into Fortran-coded Abaqus UMAT inputs and outputs, by means of a consistent variable transformation. This significantly facilitates conducting coupled, multi-physics studies employing the advanced material models that the solid mechanics community has developed over the past decades. We exemplify the potential of our new framework, UMAT4COMSOL, by conducting numerical experiments in the areas of elastoplasticity, hyperelasticity and crystal plasticity. The source code, detailed documentation and example tutorials are made freely available to download at www.empaneda.com/codes.

The phase field method has gathered significant attention in the past decade due to its versatile applications in engineering contexts, including fatigue crack propagation modeling. Particularly, the phase field cohesive zone method (PF-CZM) has emerged as a promising approach for modeling fracture behavior in quasi-brittle materials, such as concrete. The present contribution expands the applicability of the PF-CZM to include the modeling of fatigue-induced crack propagation. This study critically examines the validity of the extended PF-CZM approach by evaluating its performance across various fatigue behaviours, encompassing hysteretic behavior, S-N curves, fatigue creep curves, and the Paris law. The experimental investigations and validation span a diverse spectrum of loading scenarios, encompassing pre- and post-peak cyclic loading, as well as low- and high-cyclic fatigue loading. The validation process incorporates 2D and 3D boundary value problems, considering mode I and mixed-modes fatigue crack propagation. The results obtained from this study show a wide range of validity, underscoring the remarkable potential of the proposed PF-CZM approach to accurately capture the propagation of fatigue cracks in concrete-like materials. Furthermore, the paper outlines recommendations to improve the predictive capabilities of the model concerning key fatigue characteristics.

We combine welding process modelling with deformation-diffusion-fracture (embrittlement) simulations to predict failures in hydrogen transport pipelines. The focus is on the structural integrity of seam welds, as these are often the locations most susceptible to damage in gas transport infrastructure. Finite element analyses are conducted to showcase the ability of the model to predict cracking in pipeline steels exposed to hydrogen-containing environments. The validated model is then employed to quantify critical H$_2$ fracture pressures. The coupled, phase field-based simulations conducted provide insight into the role of existing defects, microstructural heterogeneity, and residual stresses. We find that under a combination of deleterious yet realistic conditions, the critical pressure at which fracture takes place can be as low as 15 MPa. These results bring new mechanistic insight into the viability of using the existing natural gas pipeline network to transport hydrogen, and the computational framework presented enables mapping the conditions under which this can be achieved safely.

The lack of power anomaly is an unexpected feature observed at large angular scales in the CMB maps produced by the COBE, WMAP and Planck satellites. This signature, which consists in a missing of power with respect to that predicted by the LCDM model, might hint at a new cosmological phase before the standard inflationary era. The main point of this paper is taking into account the latest Planck polarisation data to investigate how the CMB polarisation improves the understanding of this feature. With this aim, we apply to the latest Planck data, both PR3 (2018) and PR4 (2020) releases, a new class of estimators capable of evaluating this anomaly by considering temperature and polarisation data both separately and in a jointly way. This is the first time that the PR4 dataset has been used to study this anomaly. To critically evaluate this feature, taking into account the residuals of known systematic effects present in the Planck datasets, we analyse the cleaned CMB maps using different combinations of sky masks, harmonic range and binning on the CMB multipoles. Our analysis shows that the estimator based only on temperature data confirms the presence of a lack of power with a lower-tail-probability (LTP), depending on the component separation method, $\leq 0.33\%$ and $\leq 1.76\%$ for PR3 and PR4, respectively. To our knowledge, the LTP$\leq 0.33\%$ for the PR3 dataset is the lowest one present in the literature obtained from Planck 2018 data, considering the Planck confidence mask. We find significant differences between these two datasets when polarisation is taken into account. Moreover, we also show that for the PR3 dataset the inclusion of the subdominant polarisation information provides estimates that are less likely accepted in a LCDM cosmological model than the only-temperature analysis over the entire harmonic-range considered.

We present a study of the impact of an uncertainty in the beam far side-lobe knowledge on the measurement of the Cosmic Microwave Background $B$-mode signal at large scale. It is expected to be one of the main source of systematic effects in future CMB observations. Because it is crucial for all-sky survey missions to take into account the interplays between beam systematic effects and all the data analysis steps, the primary goal of this paper is to provide the methodology to carry out the end-to-end study of their effect for a space-borne CMB polarization experiment, up to the cosmological results in the form of a bias $\delta r$ on the tensor-to-scalar ratio $r$. LiteBIRD is dedicated to target the measurement of CMB primordial $B$ modes by reaching a sensitivity of $\sigma \left( r \right) \leq 10^{-3}$ assuming $r=0$. As a demonstration of our framework, we derive the relationship between the knowledge of the beam far side-lobes and the tentatively allocated error budget under given assumptions on design, simulation and component separation method. We assume no mitigation of the far side-lobes effect at any stage of the analysis pipeline. We show that $\delta r$ is mostly due to the integrated fractional power difference between the estimated beams and the true beams in the far side-lobes region, with little dependence on the actual shape of the beams, for low enough $\delta r$. Under our set of assumptions, in particular considering the specific foreground cleaning method we used, we find that the integrated fractional power in the far side-lobes should be known at a level as tight as $\sim 10^{-4}$, to achieve the required limit on the bias $\delta r < 1.9 \times 10^{-5}$. The framework and tools developed for this study can be easily adapted to provide requirements under different design, data analysis frameworks and for other future space-borne experiments beyond LiteBIRD.

A model for corrosion-induced cracking of reinforced concrete subjected to non-uniform chloride-induced corrosion is presented. The gradual corrosion initiation of the steel surface is investigated by simulating chloride transport considering binding. The transport of iron from the steel surface, its subsequent precipitation into rust, and the associated precipitation-induced pressure are explicitly modelled. Model results, obtained through finite element simulations, agree very well with experimental data, showing significantly improved accuracy over uniform corrosion modelling. The results obtained from case studies reveal that crack-facilitated transport of chlorides cannot be neglected, that the size of the anodic region must be considered, and that precipitate accumulation in pores can take years.

We estimate the efficiency of mitigating the lensing $B$-mode polarization, the so-called delensing, for the $LiteBIRD$ experiment with multiple external data sets of lensing-mass tracers. The current best bound on the tensor-to-scalar ratio, $r$, is limited by lensing rather than Galactic foregrounds. Delensing will be a critical step to improve sensitivity to $r$ as measurements of $r$ become more and more limited by lensing. In this paper, we extend the analysis of the recent $LiteBIRD$ forecast paper to include multiple mass tracers, i.e., the CMB lensing maps from $LiteBIRD$ and CMB-S4-like experiment, cosmic infrared background, and galaxy number density from $Euclid$- and LSST-like survey. We find that multi-tracer delensing will further improve the constraint on $r$ by about $20\%$. In $LiteBIRD$, the residual Galactic foregrounds also significantly contribute to uncertainties of the $B$-modes, and delensing becomes more important if the residual foregrounds are further reduced by an improved component separation method., Comment: 21 pages, 7 figures

We explore the capability of measuring lensing signals in $LiteBIRD$ full-sky polarization maps. With a $30$ arcmin beam width and an impressively low polarization noise of $2.16\,\mu$K-arcmin, $LiteBIRD$ will be able to measure the full-sky polarization of the cosmic microwave background (CMB) very precisely. This unique sensitivity also enables the reconstruction of a nearly full-sky lensing map using only polarization data, even considering its limited capability to capture small-scale CMB anisotropies. In this paper, we investigate the ability to construct a full-sky lensing measurement in the presence of Galactic foregrounds, finding that several possible biases from Galactic foregrounds should be negligible after component separation by harmonic-space internal linear combination. We find that the signal-to-noise ratio of the lensing is approximately $40$ using only polarization data measured over $90\%$ of the sky. This achievement is comparable to $Planck$'s recent lensing measurement with both temperature and polarization and represents a four-fold improvement over $Planck$'s polarization-only lensing measurement. The $LiteBIRD$ lensing map will complement the $Planck$ lensing map and provide several opportunities for cross-correlation science, especially in the northern hemisphere.

We study the possibility of using the $LiteBIRD$ satellite $B$-mode survey to constrain models of inflation producing specific features in CMB angular power spectra. We explore a particular model example, i.e. spectator axion-SU(2) gauge field inflation. This model can source parity-violating gravitational waves from the amplification of gauge field fluctuations driven by a pseudoscalar "axionlike" field, rolling for a few e-folds during inflation. The sourced gravitational waves can exceed the vacuum contribution at reionization bump scales by about an order of magnitude and can be comparable to the vacuum contribution at recombination bump scales. We argue that a satellite mission with full sky coverage and access to the reionization bump scales is necessary to understand the origin of the primordial gravitational wave signal and distinguish among two production mechanisms: quantum vacuum fluctuations of spacetime and matter sources during inflation. We present the expected constraints on model parameters from $LiteBIRD$ satellite simulations, which complement and expand previous studies in the literature. We find that $LiteBIRD$ will be able to exclude with high significance standard single-field slow-roll models, such as the Starobinsky model, if the true model is the axion-SU(2) model with a feature at CMB scales. We further investigate the possibility of using the parity-violating signature of the model, such as the $TB$ and $EB$ angular power spectra, to disentangle it from the standard single-field slow-roll scenario. We find that most of the discriminating power of $LiteBIRD$ will reside in $BB$ angular power spectra rather than in $TB$ and $EB$ correlations., Comment: 22 pages, 13 figures. Submitted to JCAP

The influence of post-build processing on the hydrogen embrittlement behavior of additively manufactured (AM) 316L stainless steel fabricated using laser powder bed fusion was assessed at both room temperature and -50$^\circ$ C via uniaxial tensile experiments. In the absence of hydrogen at ambient temperature, all four evaluated AM conditions (as-built (AB), annealed (ANN), hot isostatic pressed (HIP), and HIP plus cold worked (CW) to 30\%) exhibit notably reduced ductility relative to conventionally manufactured (CM) 316L stainless steel. The AM material exhibits sensitivity to the build direction, both in the presence and absence of hydrogen, with a notable increase in yield strength in the X direction and enhanced ductility in the Z direction. Conversely, testing of non-charged specimens at -50$^\circ$ C revealed similar ductility between the CM, AB, ANN, and HIP conditions. Upon hydrogen charging, the ductility of all four AM conditions was found to be similar to that of CM 316L at ambient temperature, with the HIP condition actually exceeding the CM material. Critically, testing of hydrogen-charged samples at -50$^\circ$ C revealed that the ductility of the HIP AM 316L condition was nearly double that observed in the CM 316L. This improved performance persisted even after cold working, as the CW AM 316L exhibited comparable ductility to CM 316L at -50 C after hydrogen charging, despite having a 2-fold higher yield strength. Feritscope measurements suggest this increased performance is related to the reduced propensity for AM 316L to form strain-induced martensite during deformation, even after significant post-processing treatments. These results demonstrate that AM 316L can be post-processed using typical procedures to exhibit similar to or even improved resistance to hydrogen embrittlement relative to CM 316L.

Bio-chemical reactions enable the production of biomimetic materials such as sandstones. In the present study, microbiologically-induced calcium carbonate precipitation (MICP) is used to manufacture laboratory-scale specimens for fracture toughness measurement. The mode I and mixed-mode fracture toughnesses are measured as a function of cementation, and are correlated with strength, permeability and porosity. A micromechanical model is developed to predict the dependence of mode I fracture toughness upon the degree of cementation. In addition, the role of the crack tip $T$-stress in dictating kink angle and toughness is determined for mixed mode loading. At a sufficiently low degree of cementation, the zone of microcracking in the vicinity of the crack tip is sufficiently large for a crack tip $K$-field to cease to exist and for crack kinking theory to not apply. The interplay between cementation and fracture properties of sedimentary rocks is explained; this understanding underpins a wide range of rock fracture phenomena including hydraulic fracture.

Randomness in the void distribution within a ductile metal complicates quantitative modeling of damage following the void growth to coalescence failure process. Though the sequence of micro-mechanisms leading to ductile failure is known from unit cell models, often based on assumptions of a regular distribution of voids, the effect of randomness remains a challenge. In the present work, mesoscale unit cell models, each containing an ensemble of four voids of equal size that are randomly distributed, are used to find statistical effects on the yield surface of the homogenized material. A yield locus is found based on a mean yield surface and a standard deviation of yield points obtained from 15 realizations of the four-void unit cells. It is found that the classical GTN model very closely agrees with the mean of the yield points extracted from the unit cell calculations with random void distributions, while the standard deviation $\textbf{S}$ varies with the imposed stress state. It is shown that the standard deviation is nearly zero for stress triaxialities $T\leq1/3$, while it rapidly increases for triaxialities above $T\approx 1$, reaching maximum values of about $\textbf{S}/\sigma_0\approx0.1$ at $T \approx 4$. At even higher triaxialities it decreases slightly. The results indicate that the dependence of the standard deviation on the stress state follows from variations in the deformation mechanism since a well-correlated variation is found for the volume fraction of the unit cell that deforms plastically at yield. Thus, the random void distribution activates different complex localization mechanisms at high stress triaxialities that differ from the ligament thinning mechanism forming the basis for the classical GTN model. A method for introducing the effect of randomness into the GTN continuum model is presented, and an excellent comparison to the unit cell yield locus is achieved.

We formulate a one-center non-orthogonal configuration interaction singles (1C-NOCIS) theory for the computation of core excited states of an initial singlet state with two unpaired electrons. This model, which we refer to as 1C-NOCIS two-electron open-shell (2eOS), is appropriate for computing the K-edge near-edge X-ray absorption spectra (NEXAS) of the valence excited states of closed-shell molecules relevant to pump-probe time-resolved (TR) NEXAS experiments. With inclusion of core hole relaxation effects and explicit spin adaptation, 1C-NOCIS 2eOS requires mild shifts to match experiment, is free of artifacts due to spin contamination, and can capture the high-energy region of the spectrum beyond the transitions into the singly occupied molecular orbitals (SOMO). Calculations on water and thymine illustrate the different key features of excited-state NEXAS, namely the core-to-SOMO transition as well as shifts and spin-splittings in the transitions analogous to those of the ground state. Finally, simulations of the TR-NEXAS of acetylacetone after excitation onto its pi to pi-star singlet excited state at the carbon K-edge - an experiment carried out recently - showcases the ability of 1C-NOCIS 2eOS to efficiently simulate NEXAS based on non-adiabatic molecular dynamics simulations., Comment: Manuscript: 42 pages, 6 figures. SI: 48 pages, 10 figures

The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can thereby computationally characterize excited state minima and saddle points. Always implicit in using this machinery is the fact that an excited state PES only exists within the realm of the Born-Oppenheimer approximation, where the nuclear and electronic degrees of freedom separate. This work demonstrates through ab initio calculations and simple nonadiabatic dynamics that some excited state minimum structures are fantastical: they appear to exist as stable configurations only as a consequence of the PES construct, rather than being physically observable. One such case is the S2 excited state of phosphine and a second case are local minima of a number of states of tris(bipyridine)ruthenium(II). Each fantastical structure exhibits an unphysically high predicted harmonic frequency and associated force constant. This fact can serve as a valuable diagnostic of when an optimized excited state structure is non-observable. Their origin lies in the coupling between different electronic states, and the resulting avoided crossings. The upper state may exhibit a minimum very close to the crossing, where the force constant relates to the strength of the electronic coupling rather than to any characteristic excited state vibration. Nonadiabatic dynamics results using a Landau-Zener model illustrate that fantastical excited state structures have extremely short lifetimes on the order of a few femtoseconds. Their appearance in a calculation signals the presence of a nearby avoided crossing or conical intersection through which the system will rapidly cross to a lower surface., Comment: 7 pages, 4 figures