arXiv subjects

E. Martínez-Pañeda

Publications and source records attributed to E. Martínez-Pañeda.

At least 55 records · Page 3Linked to original sources

arXiv2024

Influence of concentration-dependent material properties on the fracture and debonding of electrode particles with core-shell structure

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.

physics.chem-ph↗

arXiv2024

Hydrogen uptake kinetics of cathodic polarized metals in aqueous electrolytes

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.

physics.chem-ph↗

arXiv2024

UMAT4COMSOL: An Abaqus user material (UMAT) subroutine wrapper for COMSOL

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.

cs.CE↗

arXiv2024

Phase field cohesive zone modeling for fatigue crack propagation in quasi-brittle materials

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.

cs.CE↗

arXiv2024

Computational predictions of weld structural integrity in hydrogen transport pipelines

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.

cs.CE↗

arXiv2023

Phase-field chemo-mechanical modelling of corrosion-induced cracking in reinforced concrete subjected to non-uniform chloride-induced corrosion

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.

cs.CE↗

arXiv2023

Hydrogen embrittlement susceptibility of additively manufactured 316L stainless steel: influence of post-processing, printing direction, temperature and pre-straining

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.

physics.chem-ph↗

arXiv2023

A micro-mechanics based extension of the GTN continuum model accounting for random void distributions

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 $\textbf{S}/σ_0\approx0.1$ 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.

physics.app-ph↗

arXiv2023

Fracture of bio-cemented sands

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.

cond-mat.mtrl-sci↗

arXiv2023

Phase-field modeling of pitting and mechanically-assisted corrosion of Mg alloys for biomedical applications

A phase-field model is developed to simulate the corrosion of Mg alloys in body fluids. The model incorporates both Mg dissolution and the transport of Mg ions in solution, naturally predicting the transition from activation-controlled to diffusion-controlled bio-corrosion. In addition to uniform corrosion, the presented framework captures pitting corrosion and accounts for the synergistic effect of aggressive environments and mechanical loading in accelerating corrosion kinetics. The model applies to arbitrary 2D and 3D geometries with no special treatment for the evolution of the corrosion front, which is described using a diffuse interface approach. Experiments are conducted to validate the model and a good agreement is attained against in vitro measurements on Mg wires. The potential of the model to capture mechano-chemical effects during corrosion is demonstrated in case studies considering Mg wires in tension and bioabsorbable coronary Mg stents subjected to mechanical loading. The proposed methodology can be used to assess the in vitro and in vivo service life of Mg-based biomedical devices and optimize the design taking into account the effect of mechanical deformation on the corrosion rate. The model has the potential to advocate further development of Mg alloys as a biodegradable implant material for biomedical applications.

physics.med-ph↗

arXiv2023

Biomass dust explosions: CFD simulations and venting experiments in a 1 m$^3$ silo

This study presents CFD simulations of biomass dust explosions in a newly developed experimental 1 m$^3$ silo apparatus with variable venting, designed and fabricated to operate similarly to the explosivity test standards. The aim of the study is to validate a CFD model under development and investigate its capability to capture the transient effects of a vented explosion. The model is based on OpenFOAM and solves the multiphase (gas-particle) flow using an Eulerian-Lagrangian approach in a two-way regime. It considers the detailed thermochemical conversion of biomass, including moisture evaporation, devolatilization, and char oxidation, along with the homogeneous combustion of gases, turbulence, and radiative heat transfer. The explosion is analyzed in all stages, i.e., dust cloud dispersion, ignition, closed explosion, and vented explosion. The results indicate excellent agreement between the CFD model and experimental tests throughout the sequence. Our findings highlight the critical role of particle size in dust cloud distribution and pre-ignition turbulence, which significantly influences flame dynamics and the explosion itself. This model shows great promise and encourages its application for future investigations of biomass dust explosions in larger-scale geometries, especially in venting situations that fall out of the scope of the NFPA 68 or EN 14491 standards, and to help design effective safety measures to prevent such incidents.

physics.flu-dyn↗

arXiv2023

A phase field-based framework for electro-chemo-mechanical fracture: crack-contained electrolytes, chemical reactions and stabilisation

We present a new theoretical and computational framework for modelling electro-chemo-mechanical fracture. The model combines a phase field description of fracture with a fully coupled characterisation of electrolyte behaviour, surface chemical reactions and stress-assisted diffusion. Importantly, a new physics-based formulation is presented to describe electrolyte-containing phase field cracks, appropriately capturing the sensitivity of electrochemical transport and reaction kinetics to the crack opening height. Unlike other existing methods, this approach is shown to accurately capture the results obtained with discrete fracture simulations. The potential of the electro-chemo-mechanical model presented is demonstrated by particularising it to the analysis of hydrogen embrittlement in metallic samples exposed to aqueous electrolytes. The finite element implementation takes as nodal degrees-of-freedom the electrolyte potential, the concentrations of relevant ionic species, the surface coverage, the concentration of diluted species, the displacement field and the phase field order parameter. Particular attention is devoted to improve stability and efficiency, resulting in the development of strategies for avoiding ill-constrained degrees of freedom and lumped integration schemes that eliminate numerical oscillations. The numerical experiments conducted showcase the ability of the model to deliver assumptions-free predictions for systems involving both free-flowing and crack-contained electrolytes. The results obtained highlight the role of electrolyte behaviour in driving the cracking process, evidencing the limitations of existing models.

cs.CE↗

arXiv2023

Analysis of hydrogen diffusion in the three stage electro-permeation test

The presence of hydrogen traps within a metallic alloy influences the rate of hydrogen diffusion. The electro-permeation (EP) test can be used to assess this: the permeation of hydrogen through a thin metallic sheet is measured by suitable control of hydrogen concentration on the front face and by recording the flux of hydrogen that exits the rear face. Additional insight is achieved by the more sophisticated three stage EP test: the concentration of free lattice hydrogen on the front face is set to an initial level, is then dropped to a lower intermediate value and is then restored to the initial level. The flux of hydrogen exiting the rear face is measured in all three stages of the test. In the present study, a transient analysis is performed of hydrogen permeation in a three stage EP test, assuming that lattice diffusion is accompanied by trapping and de-trapping. The sensitivity of the three stage EP response to the depth and density of hydrogen traps is quantified. A significant difference in permeation response can exist between the first and third stages of the EP test when the alloy contains a high number density of deep traps.

physics.chem-ph↗

arXiv2023

A phase-field chemo-mechanical model for corrosion-induced cracking in reinforced concrete

We present a new mechanistic framework for corrosion-induced cracking in reinforced concrete that resolves the underlying chemo-mechanical processes. The framework combines, for the first time, (i) a model for reactive transport and precipitation of dissolved Fe2+ and Fe3+ ions in the concrete pore space, (ii) a precipitation eigenstrain model for the pressure caused by the accumulation of precipitates (rusts) under pore confinement conditions, (iii) a phase-field model calibrated for the quasi-brittle fracture behaviour of concrete, and (iv) a damage-dependent diffusivity tensor. Finite element model predictions show good agreement with experimental data from impressed current tests under natural-like corrosion current densities.

cs.CE↗

arXiv2023

Hygroscopic phase field fracture modelling of composite materials

This paper investigates the effect of moisture content upon the degradation behaviour of composite materials. A coupled phase field framework considering moisture diffusion, hygroscopic expansion, and fracture behaviour is developed. This multi-physics framework is used to explore the damage evolution of composite materials, spanning the micro-, meso- and macro-scales. The micro-scale unit-cell model shows how the mismatch between the hygroscopic expansion of fibre and matrix leads to interface debonding. From the meso-scale ply-level model, we learn that the distribution of fibres has a minor influence on the material properties, while increasing moisture content facilitates interface debonding. The macro-scale laminate-level model shows that moisture induces a higher degree of damage on the longitudinal ply relative to the transverse ply. This work opens a new avenue to understand and predict environmentally-assisted degradation in composite materials.

cs.CE↗

arXiv2023

Accelerated high-cycle phase field fatigue predictions

Phase field fracture models have seen widespread application in the last decade. Among these applications, its use to model the evolution of fatigue cracks has attracted particular interest, as fatigue damage behaviour can be predicted for arbitrary loading histories, dimensions and complexity of the cracking phenomena at play. However, while cycle-by-cycle calculations are remarkably flexible, they are also computationally expensive, hindering the applicability of phase field fatigue models for technologically-relevant problems. In this work, a computational framework for accelerating phase field fatigue calculations is presented. Two novel acceleration strategies are proposed, which can be used in tandem and together with other existing acceleration schemes from the literature. The computational performance of the proposed methods is documented through a series of 2D and 3D boundary value problems, highlighting the robustness and efficiency of the framework even in complex fatigue problems. The observed reduction in computation time using both of the proposed methods in tandem is shown to reach a speed-up factor of 32, with a scaling trend enabling even greater reductions in problems with more load cycles.

cs.CE↗

arXiv2023

Stabilising effects of lumped integration schemes for the simulation of metal-electrolyte reactions

Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to dissimilar reaction rates. The ingress of hydrogen into metals is a paradigmatic example of a technologically-relevant phenomenon whose simulation is compromised by the stiffness of the reaction terms, as reaction rates vary over orders of magnitude and this significantly limits the time increment size. In this work, we present a lumped integration scheme for electro-chemical interface reactions that does not suffer from numerical oscillations. The scheme integrates the reactions in a consistent manner, while it also decouples neighbouring nodes and allows for larger time increments to be used without oscillations or convergence issues. The stability and potential of our scheme is demonstrated by simulating hydrogen ingress over a wide range of reaction rate constants and environmental conditions. While previous hydrogen uptake predictions were limited to time scales of minutes, the present lumped integration scheme enables conducting simulations over tens of years, allowing us to reach steady state conditions and quantify hydrogen ingress for time scales relevant to practical applications.

physics.chem-ph↗

arXiv2023

Electromechanical phase-field fracture modelling of piezoresistive CNT-based composites

We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite element modelling with a mixed micromechanics formulation. The latter is used to estimate the constitutive properties of CNT-based composites, including the elastic tensor, fracture energy, electrical conductivity, and linear piezoresistive coefficients. These properties are inputted into a coupled electro-structural finite element model, which simulates the evolution of cracks based upon phase-field fracture. The coupled physical problem is solved in a monolithic manner, exploiting the robustness and efficiency of a quasi-Newton algorithm. 2D and 3D boundary value problems are simulated to illustrate the potential of the modelling framework in assessing the influence of defects on the electromechanical response of meso- and macro-scale smart structures. Case studies aim at shedding light into the interplay between fracture and the electromechanical material response and include parametric analyses, validation against experiments and the simulation of complex cracking conditions (multiple defects, crack merging). The presented numerical results showcase the efficiency and robustness of the computational framework, as well as its ability to model a large variety of structural configurations and damage patterns. The deformation-electrical-fracture finite element code developed is made freely available to download.

cs.CE↗