Hydrogen induced fast-fracture

One of the recurring anomalies in the hydrogen induced fracture of high strength steels is the apparent disconnect between their toughness and uniaxial tensile strength in identical hydrogen environments. Here we propose, supported by detailed atomistic and continuum calculations, that unlike macroscopic toughness, hydrogen-mediated tensile failure is a result of a fast-fracture mechanism. Specifically, we show that failure originates from the fast propagation of cleavage cracks that initiate from cavities that form around inclusions such as carbide particles. The failure process occurs in two stages. In stage-A, hydrides rapidly form around the roots of stressed notches on the cavity surfaces with hydrogen fed from the hydrogen gas within the cavity. These hydrides promote cleavage fracture with the cracks propagating at >100 ms^(-1) until the hydrogen gas in the cavity is exhausted. Predictions of this hydrogen-assisted crack growth mechanism are supported by atomistic calculations of binding energies, mobility barriers and molecular dynamics calculations of the fracture process. Typically, cracks grow by less than 1 μm via this hydrogen-assisted mechanism and thus insufficient to cause macroscopic fracture of the specimen. However, this stage is then followed by a stage-B process where these fast propagating cracks can continue to grow, now in the absence of hydrogen supply, given an appropriate level of remote tensile stress. This is surprising because the fracture energy is now that of Fe in the absence of H and cleavage fracture requires opening tractions on the order of 15 GPa to be generated. Thus, fracture is usually precluded due to plasticity around the crack-tip. Here we show via macroscopic continuum crack growth calculations in a rate dependent elastic-plastic solid with fracture modelled using a cohesive zone that cleavage is possible if the crack propagates fast enough. This is because strain-rates at the tips of fast propagating cracks are sufficiently high for the drag on the motion of dislocations resulting from phonon scattering to limit plasticity. This combined atomistic/continuum model is used to explain a host of well-established experimental observations including (but not limited to): (i) insensitivity of the strength to the concentration of trapped hydrogen; (ii) the extensive microcracking in addition to the final cleavage fracture event and (iii) the higher susceptibility of high strength steels to hydrogen embrittlement. Importantly, we also show that the stage-A hydrogen-assisted fracture process only occurs in certain crystallographic orientations with crack-tip plasticity processes, such as twinning, blunting cracks in other orientations. This inhibits the fast-fracture mechanism in a macroscopic toughness on a polycrystalline material and thus explains the apparent contradiction between the hydrogen-assisted macroscopic toughness and tensile strength of steels.EPSRC EP/L014742/

Growth rate of lithium filaments in ceramic electrolytes

© 2020 Lithium-ion batteries with single ion-conductor ceramic electrolytes short-circuit when subjected to charging currents above a critical current density. Here, we analyse the rate at which a lithium (Li) filament (sometimes referred to as a dendrite) will grow from the cathode towards the anode during charging of such batteries. The filament is modelled as a climbing edge dislocation with its growth occurring by Li+ flux from the electrolyte into the filament tip at constant chemical potential. The growth rate is set by a balance between the reduction of free-energy at the filament tip and energy dissipation associated with the resistance to the flux of Li+ through the filament tip. For charging currents above the critical current density, the filament growth rate increases with decreasing filament tip resistance. Imperfections, such as voids in the Li cathode along the electrolyte/cathode interface, decrease the critical current density but filament growth rates are also lower in these cases as filament growth rates scale with the charging currents. The predictions of the model are in excellent quantitative agreement with measurements and confirm that above the critical current density a filament can traverse the electrolyte in minutes or less. This suggests that initiation of filament growth is the critical step to prevent short-circuiting of the battery

The homeostatic ensemble for cells

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Thermodynamic Modeling of the Statistics of Cell Spreading on Ligand-Coated Elastic Substrates.

Biological spread cells exist in a perpetually fluctuating state and therefore cannot be described in terms of a unique deterministic system. For modeling approaches to provide novel insight and uncover new mechanisms that drive cell behavior, a framework is required that progresses from traditional deterministic methods (whereby simulation of an experiment predicts a single outcome). In this study, we implement a new, to our knowledge, modeling approach for the analysis of cell spreading on ligand-coated substrates, extending the framework for nonequilibrium thermodynamics of cells developed by Shishvan et al. to include active focal adhesion assembly. We demonstrate that the model correctly predicts the coupled influence of surface collagen density and substrate stiffness on cell spreading, as reported experimentally by Engler et al. Low surface collagen densities are shown to result in a high probability that cells will be restricted to low spread areas. Furthermore, elastic free energy induced by substrate deformation lowers the probability of observing a highly spread cell, and, consequentially, lower cell tractions affect the assembly of focal adhesions. Experimentally measurable observables such as cell spread area and aspect ratio can be directly postprocessed from the computed homeostatic ensemble of (several million) spread states. This allows for the prediction of mean and SDs of such experimental observables. This class of cell mechanics modeling presents a significant advance on conventional deterministic approaches.Irish Research Counci

Free-energy-based framework for early forecasting of stem cell differentiation.

Commitment of stem cells to different lineages is inherently stochastic but regulated by a range of environmental bio/chemo/mechanical cues. Here, we develop an integrated stochastic modelling framework for predicting the differentiation of hMSCs in response to a range of environmental cues, including sizes of adhesive islands, stiffness of substrates and treatment with ROCK inhibitors in both growth and mixed media. The statistical framework analyses the fluctuations of cell morphologies over approximately a 24 h period after seeding the cells in the specific environment and uses the cytoskeletal free-energy distribution to forecast the lineage the hMSCs will commit to. The cytoskeletal free energy which succinctly parametrizes the biochemical state of the cell is shown to capture hMSC commitment over a range of environments while simple morphological factors such as cell shape, tractions on their own are unable to correlate with lineages hMSCs adopt

Evolution of surface grain structure and mechanical properties in orthogonal cutting of titanium alloy

In this study, a mesoscale dislocation simulation method was developed to study the orthogonal cutting of Titanium alloy. The evolution of surface grain structure and its effects on the surface mechanical properties were studied by using two-dimensional climb assisted dislocation dynamics technology. The motions of edge dislocations such as dislocation nucleation, junction, interaction with obstacles and grain boundaries, and annihilation were tracked. The results indicated that the machined surface has a microstructure composed of refined grains. The fine-grains bring appreciable scale effect and a mass of dislocations are piled up in the grain boundaries and persistent slip bands. In particular, dislocation climb can induce a perfect softening effect, but this effect is significantly weakened when grain size is less than 1.65 μm. In addition, a Hall-Petch type relation was predicted according to the arrangement of grain, the range of grain sizes and the distribution of dislocations

Discrete dislocation plasticity analysis of the effect of interfacial diffusion on the creep response of Ni single-crystal superalloys

© 2017 Acta Materialia Inc. Discrete dislocation plasticity (DDP) analysis of the high temperature creep deformation of a single crystal Ni superalloy comprising Ni3Al precipitates (γ′) in a Ni matrix (γ) is presented. The γ′ precipitates remain elastic but can also deform due to the stress-driven inter-diffusion of the Al within the Ni on the γ/γ′ interface while plastic deformation of the γ phase occurs by a combination of dislocation glide and dislocation climb coupled to the diffusion of vacancies. At relatively low applied uniaxial tensile stresses, the creep strain rates are very low in the absence of interfacial diffusion. This is due to the stress-induced pile up of dislocations at γ/γ′ interfaces that serves to inhibit further nucleation and suppresses continued plastic flow in the γ phase. When interfacial diffusion is permitted, the creep rates not only increase but the superalloy also exhibits distinct secondary and tertiary creep regimes. While this change in behaviour is a result of interfacial diffusion, the contribution of the average γ′ strain to the deformation of the superalloy is small. Rather, the diffusional deformation at the interface results in the development of a wavy interface which relaxes the back-stresses of dislocations piled-up at the γ/γ′ interfaces. This permits continued dislocation activity within the γ phase with dislocations arranging themselves into low energy cell-structures in the γ phase via dislocation climb. The formation of these structures results in an increase in the creep strain rate and the onset of the tertiary creep regime. At high applied stresses, the high initial dislocation density within the γ phase results in the continued climb motion of dislocations and an evolving spatial distribution of vacancies within the superalloy. Thus, creep deformation occurs even in the absence of interfacial diffusion although the creep rates are significantly increased when interfacial diffusion is present. The DDP analysis presented here demonstrates the critical role of interfacial diffusion in controlling the creep rates of Ni superalloys and suggests that interface engineering to reduce interfacial diffusion rates will aid in improving the creep performance of these alloys

Response of cells on a dense array of micro-posts

AbstractWe have analysed the response of cells on a bed of micro-posts idealized as a Winkler foundation using a homeostatic mechanics framework. The framework enables quantitative estimates of the stochastic response of cells along with the coupled analysis of cell spreading, contractility and mechano-sensitivity. In particular the model is shown to accurately predict that: (i) the extent of cell spreading, actin polymerisation as well as the traction forces that cells exert increase with increasing stiffness of the foundation; (ii) the traction forces that cells exert are primarily concentrated along the cell periphery; and (iii) while the total tractions increase with increasing cell area the average tractions are reasonably independent of cell area, i.e. for a given substrate stiffness, the average tractions that are normalized by cell area do not vary strongly with cell size. These results thus suggest that the increased foundation stiffness causes both the cell area and the average tractions that the cells exert to increase through higher levels of stress-fibre polymerization rather than the enhanced total tractions being directly linked through causation to the larger cell areas. A defining feature of the model is that its predictions are statistical in the form of probability distributions of observables such as the traction forces and cell area. In contrast, most existing models present solutions to specific boundary value problems where the cell morphology is imposed a priori. In particular, in line with observations we predict that the diversity of cell shapes, sizes and measured traction forces increase with increasing foundation stiffness. The homeostatic mechanics framework thus suggests that the diversity of observations in in vitro experiments is inherent to the homeostatic equilibrium of cells rather than being a result of experimental errors.</jats:p

Discrete dislocation plasticity analysis of the high-temperature cyclic response of composites

Discrete dislocation plasticity (DDP) analysis of the high-temperature cyclic deformation of two- phase composites comprising a plastic matrix and elastic precipitates is presented. Deformation of the matrix is by climb-assisted glide of dislocations while the precipitates deform by a combination of bulk elasticity and stress-driven interfacial diffusion. The DDP calculations predict a cyclically softening response due to the formation of dislocation cell structures within the matrix. The dislocation cell sizes decrease with decreasing size of the unit cell (or equivalently matrix channels) and this results in an increased cyclic softening rate in composites with smaller unit cells. Interfacial diffusion also enhances the formation of dislocation cell structures and thereby promotes cyclic softening. These results are consistent with predictions of the creep behaviour that indicate that the increase in the creep rate (i.e. tertiary creep) is also associated with the formation of dislocation cell structures within the matrix

Efficacy and safety of propolis mouthwash in management of radiotherapy induced oral mucositis; A randomized, double blind clinical trial

Aim and BackgroundPropolis has been used for the management of oral mucositis in a number of studies. Due to lack of sufficient evidence especially in radiotherapy induced oral mucositis, the present study was designed to evaluate the efficacy and safety of propolis mouthwash in oral mucositis and dysphagia in patients undergoing head and neck radiotherapy.Materials and methodsThis study was a prospective, randomised, double-blind, placebo-controlled trial. The patients randomly divided into two groups receiving either the propolis or the placebo mouthwash. Patients were advised to rinse their mouth with 15 mL three times daily for four weeks. Severity of mucositis and dysphagia were evaluated by the National Cancer Institute Common Toxicity Criteria (NCI-CTC) and Common Terminology Criteria for Adverse Events (CTCAE), respectively.ResultsThirty patients completed the study. Each group consisted of 15 patients. Although, there is not any significant difference between two groups in the first week of radiotherapy, a significant difference was seen in the second, the third and the fourth week (p = 0.03, 0.02, 0.02, respectively). Dysphagia reported as a mild score in the propolis group only in the fourth week which is significant compared with the placebo group (p = 0.01). There is not any serious adverse effect related to propolis or placebo during the study.ConclusionIt seems that propolis mouthwash is an effective and safe medication for alleviation of oral mucositis and dysphagia in patients under head and neck radiotherapy