arXiv subjects

Emilio Martínez-Pañeda

Publications and source records attributed to Emilio Martínez-Pañeda.

At least 19 recordsLinked to original sources

arXiv2024

Ice viscosity governs hydraulic fracture that causes rapid drainage of supraglacial lakes

Full thickness crevasses can transport water from the glacier surface to the bedrock where high water pressures can open kilometre-long cracks along the basal interface, which can accelerate glacier flow. We present a first computational modelling study that describes time-dependent fracture propagation in an idealised glacier causing rapid supraglacial lake drainage. A novel two-scale numerical method is developed to capture the elastic and viscoelastic deformations of ice along with crevasse propagation. The fluid-conserving thermo-hydro-mechanical model incorporates turbulent fluid flow and accounts for melting/refreezing in fractures. Applying this model to observational data from a 2008 rapid lake drainage event indicates that viscous deformation exerts a much stronger control on hydrofracture propagation compared to thermal effects. This finding contradicts the conventional assumption that elastic deformation is adequate to describe fracture propagation in glaciers over short timescales (minutes to several hours) and instead demonstrates that viscous deformation must be considered to reproduce observations of lake drainage rate and local ice surface elevation change. As supraglacial lakes continue expanding inland and as Greenland Ice Sheet temperatures become warmer than -8 degree C, our results suggest rapid lake drainages are likely to occur without refreezing, which has implications for the rate of sea level rise.

cs.CE↗

arXiv2023

Corrosion rates under charge-conservation conditions

Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we present a new computational model that enables predicting corrosion under charge-conservation conditions. The metal potential, an output of the model, is allowed to change, capturing how the corrosion and cathodic reactions must produce/consume electrons at the same rates, as in natural conditions. Finite element simulations are performed over a large range of concentrations and geometric parameters. The results highlight the notable influence of the charge-conservation assumption and pioneeringly quantify corrosion rates under realistic conditions. They further show: (i) the strong coupling between the corrosion rate and the hydrogen and oxygen evolution reactions, (ii) under which circumstances corrosion pits acidify, and (iii) when corrosion is able to become self-sustained lacking oxygen.

physics.chem-ph↗

arXiv2023

An FFT-based crystal plasticity phase-field model for micromechanical fatigue cracking based on the stored energy density

A novel FFT-based phase-field fracture framework for modelling fatigue crack initiation and propagation at the microscale is presented. A damage driving force is defined based on the stored energy and dislocation density, relating phase-field fracture with microstructural fatigue damage. The formulation is numerically implemented using FFT methods to enable modelling of sufficiently large, representative 3D microstructural regions. The early stages of fatigue cracking are simulated, predicting crack paths, growth rates and sensitivity to relevant microstructural features. Crack propagation through crystallographic planes is shown in single crystals, while the analysis of polycrystalline solids reveals transgranular crack initiation and crystallographic crack growth.

cs.CE↗

arXiv2022

Cracking predictions of lithium-ion battery electrodes by X-ray computed tomography and modelling

Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here, advanced X-ray computed tomography (CT) imaging, an electro-chemo-mechanical model and a phase field fracture framework are combined to predict the void-driven fracture in the electrode particles of a realistic battery electrode microstructure. The electrode is shown to exhibit a highly heterogeneous electrochemical and fracture response that depends on the particle size and distance from the separator/current collector. The model enables prediction of increased cracking due to enlarged cycling voltage windows, cracking susceptibility as a function of electrode thickness, and damage sensitivity to discharge rate. This framework provides a platform that facilitates a deeper understanding of electrode fracture and enables the design of next-generation electrodes with higher capacities and improved degradation characteristics.

physics.chem-ph↗

arXiv2021

CFD simulations of turbulent dust dispersion in the 20 L vessel using OpenFOAM

Dust explosions are among the most hazardous accidents affecting industrial facilities processing particulate solids. Describing the severity parameters of dust clouds is critical to the safety management and risk assessment of dust explosions. These parameters are determined experimentally in a 20L spherical vessel, following the ASTM E1226 or UNE 14034 standards. Since their reproducibility depends on the levels of turbulence associated with the dust cloud, a computational model of the multi-phase (gas-solid) flow is used to simulate the dispersion process with the open-source CFD code OpenFOAM. The model is successfully validated against experimental measurements from the literature and numerical results of a commercial CFD code. In addition, this study considers the impact of particle size on the turbulence of the carrier phase, suggesting that particles attenuate its turbulence intensity. Moreover, the model predicts well the formation of a two-vortex flow pattern, which has a negative impact on the distribution of the particle-laden flows with d<=100 um, as most of the particles concentrate at the near-wall region. Contrarily, an improved homogeneity of dust cloud is observed for a case fed with larger particles (d=200 um), as the increased inertia of these particles allows them to enter into the re-circulation regions.

physics.flu-dyn↗

arXiv2021

A phase field model for hydrogen-assisted fatigue

We present a new theoretical and numerical phase field-based formulation for predicting hydrogen-assisted fatigue. The coupled deformation-diffusion-damage model presented enables predicting fatigue crack nucleation and growth for arbitrary loading patterns and specimen geometries. The role of hydrogen in increasing fatigue crack growth rates and decreasing the number of cycles to failure is investigated. Our numerical experiments enable mapping the three loading frequency regimes and naturally recover Paris law behaviour for various hydrogen concentrations. In addition, Virtual S-N curves are obtained for both notched and smooth samples, exhibiting a good agreement with experiments.

cs.CE↗

arXiv2021

Progress and opportunities in modelling environmentally assisted cracking

Environmentally assisted cracking phenomena are widespread across the transport, defence, energy and construction sectors. However, predicting environmentally assisted fractures is a highly cross-disciplinary endeavour that requires resolving the multiple material-environment interactions taking place. In this manuscript, an overview is given of recent breakthroughs in the modelling of environmentally assisted cracking. The focus is on the opportunities created by two recent developments: phase field and multi-physics modelling. The possibilities enabled by the confluence of phase field methods and electro-chemo-mechanics modelling are discussed in the context of three environmental assisted cracking phenomena of particular engineering interest: hydrogen embrittlement, localised corrosion and corrosion fatigue. Mechanical processes such as deformation and fracture can be coupled with chemical phenomena like local reactions, ionic transport and hydrogen uptake and diffusion. Moreover, these can be combined with the prediction of an evolving interface, such as a growing pit or a crack, as dictated by a phase field variable that evolves based on thermodynamics and local kinetics. Suitable for both microstructural and continuum length scales, this new generation of simulation-based, multi-physics phase field models can open new modelling horizons and enable Virtual Testing in harmful environments.

cond-mat.mtrl-sci↗

arXiv2021

A simple and robust Abaqus implementation of the phase field fracture method

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.

cs.CE↗

arXiv2021

A unified Abaqus implementation of the phase field fracture method using only a user material subroutine

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.

cs.CE↗

arXiv2021

Data-driven modelling of scalable spinodoid structures for energy absorption

The project aims to explore a novel way to design and produce cellular materials with good energy absorption and recoverability properties. Spinodoid structures offer an alternative to engineering structures such as honeycombs and foam with scalability ensuring microscale benefits are reaped on a larger scale. Various materials and topologies have been utilised for numerical modeling and prototyping through additive manufacturing. Each design was evaluated using finite element modelling. Initial results from numerical models show anisotropic structures achieving high energy absorption efficiency. Through data-driven optimisation, results show a peak energy absorption value of 5.34 $MJ/m^{3}$ for anisotropic columnar structure. A physics-informed biased grid-search optimisation is faster due to parameters being explored in parallel. To validate the numerical model, compressive tests on various prototypes were conducted.

physics.app-ph↗

arXiv2020

A phase field formulation for dissolution-driven stress corrosion cracking

We present a new theoretical and numerical framework for modelling mechanically-assisted corrosion in elastic-plastic solids. Both pitting and stress corrosion cracking (SCC) can be captured, as well as the pit-to-crack transition. Localised corrosion is assumed to be dissolution-driven and a formulation grounded upon the film rupture-dissolution-repassivation mechanism is presented to incorporate the influence of film passivation. The model incorporates, for the first time, the role of mechanical straining as the electrochemical driving force, accelerating corrosion kinetics. The computational complexities associated with tracking the evolving metal-electrolyte interface are resolved by making use of a phase field paradigm, enabling an accurate approximation of complex SCC morphologies. The coupled electro-chemo-mechanical formulation is numerically implemented using the finite element method and an implicit time integration scheme; displacements, phase field order parameter and concentration are the primary variables. Five case studies of particular interest are addressed to showcase the predictive capabilities of the model, revealing an excellent agreement with analytical solutions and experimental measurements. By modelling these paradigmatic 2D and 3D boundary value problems we show that our formulation can capture: (i) the transition from activation-controlled corrosion to diffusion-controlled corrosion, (ii) the sensitivity of interface kinetics to mechanical stresses and strains, (iii) the role of film passivation in reducing corrosion rates, and (iv) the dependence of the stability of the passive film to local strain rates. The influence of these factors in driving the shape change of SCC defects, including the pit-to-crack transition, is a natural outcome of the model, laying the foundations for a mechanistic assessment of engineering materials and structures.

physics.app-ph↗

arXiv2020

Phase field predictions of microscopic fracture and R-curve behaviour of fibre-reinforced composites

We present a computational framework to explore the effect of microstructure and constituent properties upon the fracture toughness of fibre-reinforced polymer composites. To capture microscopic matrix cracking and fibre-matrix debonding, the framework couples the phase field fracture method and a cohesive zone model in the context of the finite element method. Virtual single-notched three point bending tests are conducted. The actual microstructure of the composite is simulated by an embedded cell in the fracture process zone, while the remaining area is homogenised to be an anisotropic elastic solid. A detailed comparison of the predicted results with experimental observations reveals that it is possible to accurately capture the crack path, interface debonding and load versus displacement response. The sensitivity of the crack growth resistance curve (R-curve) to the matrix fracture toughness and the fibre-matrix interface properties is determined. The influence of porosity upon the R-curve of fibre-reinforced composites is also explored, revealing a stabler response with increasing void volume fraction. These results shed light into microscopic fracture mechanisms and set the basis for efficient design of high fracture toughness composites.

physics.app-ph↗

arXiv2020

Phase field modelling of fracture and fatigue in Shape Memory Alloys

We present a new phase field framework for modelling fracture and fatigue in Shape Memory Alloys (SMAs). The constitutive model captures the superelastic behaviour of SMAs and damage is driven by the elastic and transformation strain energy densities. We consider both the assumption of a constant fracture energy and the case of a fracture energy dependent on the martensitic volume fraction. The framework is implemented in an implicit time integration scheme, with both monolithic and staggered solution strategies. The potential of this formulation is showcased by modelling a number of paradigmatic problems. First, a boundary layer model is used to examine crack tip fields and compute crack growth resistance curves (R-curves). We show that the model is able to capture the main fracture features associated with SMAs, including the toughening effect associated with stress-induced phase transformation. Insight is gained into the role of temperature, material strength, crack density function and fracture energy homogenisation. Secondly, several 2D and 3D boundary value problems are addressed, demonstrating the capabilities of the model in capturing complex cracking phenomena in SMAs, such as unstable crack growth, mixed-mode fracture or the interaction between several cracks. Finally, the model is extended to fatigue and used to capture crack nucleation and propagation in biomedical stents, a paradigmatic application of nitinol SMAs.

cs.CE↗

arXiv2020

Mode II fracture of an MMA adhesive layer: theory versus experiment

Thick adhesive layers have potential structural application in ship construction for the joining of a composite superstructure to a steel hull. The purpose of this study is to develop a mechanics model for the adhesive fracture of such lap joints under shear loading. Modified Thick-Adherend-Shear-Test (TAST) specimens made from a MMA-based adhesive and steel adherents are designed and fabricated. Crack initiation and growth of these joints is measured and monitored by Digital Image Correlation (DIC). An attempt is made to use a cohesive zone model to predict the magnitude of shear strain across the adhesive layer both at crack initiation and at peak load, and to predict the extent of crack growth as a function of shear strain across the adhesive layer. The ability of a cohesive zone model to predict several features of specimen failure is assessed for the case of an adhesive layer of high shear ductility.

cond-mat.mtrl-sci↗

arXiv2020

Analysis of the influence of microstructural traps on hydrogen assisted fatigue

We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework, and used to capture the variation of crack tip lattice and trapped hydrogen concentrations as a function of the loading frequency, the trap binding energies and the trap densities. We show that the maximum value attained by the lattice hydrogen concentration during the cyclic analysis exhibits a notable sensitivity to the ratio between the loading frequency and the effective diffusion coefficient. This is observed for both hydrogen pre-charged samples (closed-systems) and samples exposed to a permanent source of hydrogen (open-systems). Experiments are used to determine the critical concentration for embrittlement, by mapping the range of frequencies where the output is the same as testing in inert environments. We then quantitatively investigate and discuss the implications of developing materials with higher trap densities in mitigating embrittlement in the presence of cyclic loads. It is shown that, unlike the static case, increasing the density of "beneficial traps" is a viable strategy in designing alloys resistant to hydrogen assisted fatigue for both closed- and open-systems.

cond-mat.mtrl-sci↗

arXiv2020

Generalised boundary conditions for hydrogen transport at crack tips

We present a generalised framework for resolving the electrochemistry-diffusion interface and modelling hydrogen transport near a crack tip. The adsorption and absorption kinetics are captured by means of Neumann-type generalised boundary conditions. The diffusion model includes the role of trapping, with a constant or evolving trap density, and the influence of the hydrostatic stress. Both conventional plasticity and strain gradient plasticity are used to model the mechanical behaviour of the solid. Notable differences are found in the estimated crack tip hydrogen concentrations when comparing with the common procedure of prescribing a constant hydrogen concentration at the crack surfaces.

cond-mat.mtrl-sci↗

arXiv2020

A phase field model for elastic-gradient-plastic solids undergoing hydrogen embrittlement

We present a gradient-based theoretical framework for predicting hydrogen assisted fracture in elastic-plastic solids. The novelty of the model lies in the combination of: (i) stress-assisted diffusion of solute species, (ii) strain gradient plasticity, and (iii) a hydrogen-sensitive phase field fracture formulation, inspired by first principles calculations. The theoretical model is numerically implemented using a mixed finite element formulation and several boundary value problems are addressed to gain physical insight and showcase model predictions. The results reveal the critical role of plastic strain gradients in rationalising decohesion-based arguments and capturing the transition to brittle fracture observed in hydrogen-rich environments. Large crack tip stresses are predicted, which in turn raise the hydrogen concentration and reduce the fracture energy. The computation of the steady state fracture toughness as a function of the cohesive strength shows that cleavage fracture can be predicted in otherwise ductile metals using sensible values for the material parameters and the hydrogen concentration. In addition, we compute crack growth resistance curves in a wide variety of scenarios and demonstrate that the model can appropriately capture the sensitivity to: the plastic length scales, the fracture length scale, the loading rate and the hydrogen concentration. Model predictions are also compared with fracture experiments on a modern ultra-high strength steel, AerMet100. A promising agreement is observed with experimental measurements of threshold stress intensity factor $K_{th}$ over a wide range of applied potentials.

cond-mat.mtrl-sci↗

arXiv2020

Adaptive phase field modelling of crack propagation in orthotropic functionally graded materials

In this work, we extend the recently proposed adaptive phase field method to model fracture in orthotropic functionally graded materials (FGMs). A recovery type error indicator combined with quadtree decomposition is employed for adaptive mesh refinement. The proposed approach is capable of capturing the fracture process with a localized mesh refinement that provides notable gains in computational efficiency. The implementation is validated against experimental data and other numerical experiments on orthotropic materials with different material orientations. The results reveal an increase in the stiffness and the maximum force with increasing material orientation angle. The study is then extended to the analysis of orthotropic FGMs. It is observed that, if the gradation in fracture properties is neglected, the material gradient plays a secondary role, with the fracture behaviour being dominated by the orthotropy of the material. However, when the toughness increases along the crack propagation path, a substantial gain in fracture resistance is observed.

cs.CE↗