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Javier LLorca

Publications and source records attributed to Javier LLorca.

At least 19 recordsLinked to original sources
arXiv2023

Simulation of dislocation slip and twin propagation in Mg through coupling crystal plasticity and phase field models

A numerical strategy to simulate plastic deformation in Mg alloys including dislocation slip and twin propagation is presented. Dislocation slip is included through a crystal plasticity model which is solved using the finite element method while twin propagation is taken into account by means of a phase field model which is solved using a fast Fourier transform algorithm. The coupled crystal plasticity and phase field equations were solved using different discretizations of the simulation domain using the same time step for both of them. The numerical strategy was used to simulate the deformation in compression of a Mg micro-pillar along the $[10\bar{1}0]$ direction. The stress-strain curve predicted by the model as well as the dominant deformation mechanisms were in agreement with the experimental data in the literature and demonstrate the viability of the strategy to take explicitly into account twin propagation during the simulation of plastic deformation of Mg alloys. Finally, an example of slip/twin interaction in polycrystals was simulated to show the capabilities of the model.

cond-mat.mtrl-sci↗
arXiv2023

Bioabsorbable WE43 Mg alloy wires modified by continuous plasma electrolytic oxidation for implant applications. Part II: degradation and biological performance

The corrosion, mechanical degradation and biological performance of cold-drawn WE43 Mg wires were analyzed as a function of thermo-mechanical processing and the presence of a protective oxide layer created by continuous plasma electrolytic oxidation (PEO). It was found that the corrosion properties of the non-surface-treated wire could be optimized by means of thermal treatment within certain limits, but the corrosion rate remained very high. Hence, strength and ductility of these wires vanished after 24 h of immersion in simulated body fluid at 37$^\circ$C and, as a result of that rather quick degradation, direct tests did not show any MC3T3-E1 preosteoblast cell attachment on the surface of the Mg wires. In contrast, surface modification of the annealed WE43 Mg wires by a continuous PEO process led to the formation of a homogeneous oxide layer of $\approx$ 8$\mu$m and significantly improved the corrosion resistance and hence the biocompatibility of the WE43 Mg wires. It was found that a dense layer of Ca/P was formed at the early stages of degradation on top of the Mg(OH)2 layer and hindered the diffusion of the Cl-ions which dissolve Mg(OH)2 and accelerate the corrosion of Mg alloys. As a result, pitting corrosion was suppressed and the strength of the Mg wires was above 100 MPa after 96 h of immersion in simulated body fluid at 37$^\circ$C. Moreover, many cells were able to attach on the surface of the PEO surface-modified wires during cell culture testing. These results demonstrate the potential of thin Mg wires surface-modified by continuous PEO in terms of mechanical, degradation and biological performance for bioabsorbable wire-based devices.

cond-mat.mtrl-sci↗
arXiv2023

Bioabsorbable WE43 Mg alloy wires modified by continuous plasma-electrolytic oxidation for implant applications. Part I: processing, microstructure and mechanical properties

In our work, a novel processing strategy for the continuous fabrication and surface modification of wires from Magnesium alloy WE43 by means of plasma-electrolytic oxidation (PEO) is presented. In the first step, wires with a strong basal texture and small grain size ($\approx$ 1 $\mu$m) were manufactured by combined cold drawing and in-line stress-relief heat treatment steps that optimized the mechanical properties (in terms of strength and ductility) by means of annealing. In a second step, and to the best of our knowledge for the first time ever, the wires were continuously surface-modified with a novel plasma electrolytic oxidation process, which was able to create a homogeneous porous oxide layer made of MgO and Mg$_3$(PO4)$_2$ on the wire surface. While the oxide layer slightly diminished the tensile properties, the strength of the surface-modified wires could be maintained close to 300 MPa with a strain-to-failure $\approx$ 8\%. Furthermore, the thickness of the oxide layer could be controlled by immersion time within the electrolytic bath and was adjusted to realize a thicknesses of $\approx$ 8 $\mu$m, which could be obtained in $<$ 20 s. Our experiments showed that the chemical composition, morphology and porosity of the oxide layer could be tailored by changing electrical parameters. The combined cold drawing and heat treatment process with additional continuous plasma electrolytic oxidation processing can be upscaled to produce a novel generation of bioabsorbable Mg wires with optimized mechanical, degradation and biological performance for use in biomedical applications.

physics.med-ph↗
arXiv2022

First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different temperatures was accurately predicted by means of cluster expansions that were fitted from first principles calculations. The vibrational entropic contribution of each configuration was determined from the bond length vs. bond stiffness relationships for each type of bond and the Gibbs free energy of the different phases was obtained as a function of temperature from Monte Carlo simulations. The predicted phase diagram was in excellent agreement with the currently accepted experimental one in terms of the stable (AlLi, Al2Li3, AlLi2, Al4Li9) and metastable (Al3Li) phases, of the phase boundaries between them and of the maximum stability temperature of line compounds. In addition, it provided accurate information about the gap between Al3Li and AlLi solvus lines. Finally, the influence of the vibrational entropy on the correct prediction of the phase diagram is discussed. Overall, the methodology shows that accurate phase diagrams of alloys of technological interest can be predicted from first principles calculations.

cond-mat.mtrl-sci↗
arXiv2022

Quantitative assessment of the microstructural factors controlling the fatigue crack initiation mechanisms in AZ31 Mg alloy

The deformation and fatigue crack nucleation mechanisms were studied by means of slip trace analysis and secondary electron microscopy in a textured AZ31B-O Mg alloy subjected to fully-reversed cyclic deformation at two different cyclic strain semi-amplitudes. Samples were deformed in two orientations leading to symmetric and non-symmetric cyclic stress-strain curves due to the activation of different deformation mechanisms. They were ascertained in longitudinal sections of the specimens, which included a large number of grains (from 1500 to 4500 for each specimen), to obtain statistically significant results. If the dominant deformation mechanisms were basal slip and tensile twinning/detwinning, the most damaging fatigue cracks were nucleated along twins in large grains, together with cracks parallel to basal slip bands associated with the localization of deformation in clusters of small grains suitably oriented for basal slip. If the main deformation mechanisms were tensile twinning/detwinning and pyramidal slip, the longest fatigue cracks were nucleated along pyramidal slip bands in large grains. Grain boundary cracks around small grains were found in all cases, but they were not critical from the viewpoint of fatigue failure. This information is relevant to assess the effect of the microstructural features on the fatigue life of Mg alloys and as input to simulate the fatigue behavior of Mg alloys using fatigue indicator parameters.

cond-mat.mtrl-sci↗
arXiv2022

Identification of active slip systems in polycrystals by Slip Trace -- Modified Lattice Rotation Analysis (ST-MLRA)

A simple and versatile strategy, denominated Slip Trace - Modified Lattice Rotation Analysis (ST-MLRA), is presented to enable the identification of the active slip systems in polycrystalline alloys from surface information. The slip plane trace orientation is used to define the potential active slip planes while the actual slip direction within the active slip plane is obtained from the grain rotation, as indicated by the stretching of the trace of the grain orientation in the pole figure as a result of deformation. Examples of application of the strategy in a HCP Mg alloy are presented for illustration. They show that the strategy is simple to implement and allows to identify the active slip system(s) in each grain.

cond-mat.mtrl-sci↗
arXiv2022

Understanding the effect of mechanical strains on the catalytic activity of transition metals

The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and five (0001) surfaces of hcp metals (Co, Zn, Cd, Ru, and Os). The corresponding adsorption energies for the different intermediate reactions up to strains dictated by the mechanical stability limits were previously obtained by means of density functional theory calculations. It was found that the elastic strains can be used to tune the catalytic activity of different metals by reducing the energy barrier of the rate limiting step and even to reach the cusp of the volcano plot. The largest changes in catalytic activity with strain for the HER were found in Pt, Au, and Ir while Co and Ni were very insensitive to this strategy. In the case of the ORR, the catalytic activity of Au could be enhanced by the application of tensile strains while that of Cu, Ni, Pt, Pd, Rh, Co, Ru, and Os was improved by the application of compressive strains. However, the catalytic activity of Ir was rather insensitive to mechanical deformations. Elastic strains were able to modify the rate limiting reaction in Au, Pt, Ag, and Os and it was possible to achieve the cusp of the volcano plot in these metals. Final, mechanical instabilities were attained at small strains in Zn and Cd, which did not lead to significant changes in the catalytic activity for HER and ORR. These results provide a framework to systematically investigate the application of elastic strains in the design of new catalysts.

cond-mat.mtrl-sci↗
arXiv2021

Simulation of corrosion and mechanical degradation of additively manufactured Mg scaffolds in simulated body fluid

A simulation strategy based in the finite element model was developed to model the corrosion and mechanical properties of biodegradable Mg scaffolds manufactured by laser power bed fusion after immersion in simulated body fluid. Corrosion was simulated through a phenomenological, diffusion-based model which can take into account pitting. The elements in which the concentration of Mg was below a certain threshold (representative of the formation of Mg(OH)2) after the corrosion simulation were deleted for the mechanical simulations, in which Mg was assumed to behave as an isotropic, elastic-perfectly plastic solid and fracture was introduced through a ductile failure model. The parameters of the models were obtained from previous experimental results and the numerical predictions of the strength and fracture mechanisms of WE43 Mg alloy porous scaffolds in the as-printed condition and after immersion in simulated body fluid were in good agreement with the experimental results. Thus, the simulation strategy is able to assess the effect of corrosion on the mechanical behavior of biodegradable scaffolds, which is critical for design of biodegradable scaffolds for biomedical applications.

physics.app-ph↗
arXiv2021

Influence of grain size and grain boundary misorientation on the fatigue crack initiation mechanisms of textured AZ31 Mg alloy

The deformation and crack initiation mechanisms were analyzed in a textured AZ31B-O Mg alloy subjected to fully-reversed, strain-controlled cyclic deformation along the rolling direction after 50 cycles (approximately 33% of the fatigue life). Distinct deformation bands corresponding to pyramidal slip or tensile twins were found in 538 grains out of 2100 grains. Slip trace analysis showed that 72.3% were pyramidal slip bands and 18.4% were twin boundaries. Both pyramidal slip and twinning was only found in 9.1% of the grains with deformation bands. Cracking was widespread after 50 cycles. Grain boundary cracks were found in approximately 15% of the small grains (< 20 $\mu$m) and they were mainly associated with high angle grain boundaries (>40 degrees). Cracking was also found to occur by transgranular cracks parallel to the pyramidal slip bands or twin boundaries in large grains (>45 $\mu$m). The majority (>60%) of these large grains presented transgranular cracks after 50 cycles.

cond-mat.mtrl-sci↗
arXiv2021

The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but -- surprisingly -- the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. The analysis of the electronic structure showed that the applied strains did not modify the shape of Projected Density of State (PDOS) of the d-orbitals of the transition metals but only led to a shift in the energy levels. Moreover, the presence of the adsorbates on the surfaces led to negligible changes in the PDOS. Thus, the adsorption energies were a function of the Fermi energy which in turn was associated to the change of the area of the adsorption through a general linear law that was valid for all metals. The information in this paper allows the immediate and accurate estimation of the effect of any elastic strain on the adsorption energies of H, O, and OH in 11 transition metals with more than half-filled d-orbitals.

cond-mat.mtrl-sci↗
arXiv2021

Strength, corrosion resistance and cellular response of interfaces in bioresorbable poly-lactic acid/Mg fiber composites for orthopedic applications

The shear strength and the corrosion resistance of the fiber/matrix interface after immersion in simulated body fluid was studied in poly-lactic acid/Mg fiber composites. The shear strength of the interface was measured by means of push-out tests in thin slices of the composite perpendicular to the fibers. It was found that the interface strength dropped from 15.2 \pm 1.4 MPa to 7.8 \pm 3.7 MPa after the composite was immersed in simulated body fluid for 148 hours. The reduction of the interface strength was associated to the fast corrosion of the fibers as water diffused to the interface through the polymer. The expansion of the fibers due to the formation of corrosion products was enough to promote radial cracks in the polymer matrix which facilitate the ingress of water and the development of corrosion pitting in the fibers. Moreover, cell culture testing on the material showed that early degradation of the Mg fibers affected the proliferation of pre-osteoblasts near the Mg fibers due to the local changes in the environment produced by the fiber corrosion. Thus, surface modification of Mg fibers to delay degradation seems to be a critical point for further development of Mg/PLA composites for biomedical applications.

physics.med-ph↗
arXiv2021

Deformation mechanisms of Mg-Ca-Zn alloys studied by means of micropillar compression tests

The effect of Ca and Zn in solid solution on the critical resolved shear stress (CRSS) of basal slip, tensile twinning and pyramidal slip in Mg alloys has been measured through compression tests on single crystal micropillars with different orientations. The solute atoms increased the CRSS for basal slip to ~ 13.5 MPa, while the CRSS for pyramidal slip was lower than 85 MPa, reducing significantly the plastic anisotropy in comparison with pure Mg. Moreover, the CRSSs for twin nucleation and growth were very similar (~ 37 MPa) and the large value of the CRSS for twin growth hindered the growth of twins during thermo-mechanical processing. Finally, evidence of prismatic slip and cross-slip between basal and prismatic dislocations was found. It is concluded that the reduction of plastic anisotropy, the activation of different slip systems and cross-slip and the weak basal texture promoted by the large CRSS for twin growth are responsible for the improved ductility and formability of Mg-Ca-Zn alloys.

cond-mat.mtrl-sci↗
arXiv2021

High throughput optimization of hard and tough TiN/Ni nanocomposite coatings by reactive magnetron sputter deposition

A combinatorial thin-film synthesis approach combined with a high throughput analysis methodology was successfully applied to synthesize TiN/Ni coatings with optimum mechanical properties. The synthesis approach consists of the deposition of TiN/Ni coatings with the Ni content ranging from around 0 to 20 at.%. by reactive magnetron sputtering with a well-defined composition gradient, so that almost all possible compositions are produced in one single coating under identical conditions, removing uncertainties from processing conditions. The analysis methodology continuously screened the microstructure, residual stresses, hardness and fracture toughness of TiN/Ni coatings. The results show that a nanocomposite microstructure of equiaxed nanograins of crystalline {\delta}-TiN embedded in a Ni rich amorphous phase is formed in the composition window between 8 and 12 Ni at.%. This microstructure offers a superior combination of hardness and toughness and a simultaneous reduction of residual stresses with respect to TiN coatings grown in the same conditions. Higher Ni contents are however detrimental because they compromise the integrity of the coatings.

cond-mat.mtrl-sci↗
arXiv2020

Precipitate strengthening of pyramidal slip in Mg-Zn alloys

The mechanical properties of Mg-4wt.% Zn alloy single crystals along the [0001] orientation were measured through micropillar compression at 23C and 100C. Basal slip was dominant in the solution treated alloy, while pyramidal slip occurred in the precipitation hardened alloy. Pyramidal dislocations pass the precipitates by forming Orowan loops, leading to homogeneous deformation and to a strong hardening. The predictions of the yield stress based on the Orowan model were in reasonable agreement with the experimental data. The presence of rod-shape precipitates perpendicular to the basal plane leads to a strong reduction in the plastic anisotropy of Mg.

cond-mat.mtrl-sci↗
arXiv2020

Grain boundary slip transfer classification and metric selection with artificial neural networks

An artificial neural network is used to evaluate the effectiveness of six metrics and their combinations to assess whether slip transfers across grain boundaries in coarse-grained oligocrystalline Al foils \citep{Bieler_etal2019_2,Alizadeh_etal2020}. This approach extends the one- or two-dimensional projections formerly applied to analyze slip transfer. The accuracy of this binary classification reaches around \pcnt{87} for the best single metric and around \pcnt{90} when considering two or more metrics simultaneously. The results suggest slip transfer mostly depends on the geometric relationship between grains. Training a double-layer network having \num{10} nodes per hidden layer with \num{40} measurements is sufficient to render the maximum accuracy.

cond-mat.mtrl-sci↗
arXiv2020

Effect of Al content on the critical resolved shear stress for twin nucleation and growth in Mg alloys

The effect of Al atoms in solid solution on the critical resolved shear stress for twin nucleation and growth was analyzed by means of the combination of diffusion couples with compression tests in micropillars oriented for twinning. The critical resolved shear stress for twin nucleation was higher than that for twin growth and both increased by the same amount with the Al content. Nevertheless, the increase was small ( approx. 10 MPa) for 4 at.%Al but large (up to 60-70 MPa) for 9 at.%Al. These results were in agreement with Labusch-models based on first principles calculations in the dilute regime (< 5 at.%Al) [51]. Comparison with recent data in the literature showed that Al atoms are more effective in increasing the critical resolved shear stresses for twin nucleation and growth than for basal slip [21]. Finally, compression tests in micropillars oriented along [0001] showed the critical shear stress for pyramidal slip increased rapidly with the Al content from 98 MPa in pure Mg to 250 MPa in Mg-9 at.%Al. Thus, the addition of Al increased the plastic anisotropy of Mg alloys.

cond-mat.mtrl-sci↗
arXiv2019

Basal dislocation/precipitate interactions in Mg-Al alloys: an atomistic investigation

The interaction between edge basal dislocations and $\beta$-Mg$_{17}$Al$_{12}$ precipitates was studied using atomistic simulations. A strategy was developed to insert a lozenge-shaped Mg$_{17}$Al$_{12}$ precipitate with Burgers orientation relationship within the Mg matrix in an atomistic model ensuring that the matrix/precipitate interfaces were close to minimum energy configurations. It was found that the dislocation bypassed the precipitate by the formation of an Orowan loop, that entered the precipitate. Within the precipitate, the dislocation was not able to progress further until more dislocations overcome the precipitate and push the initial loop to shear the precipitate along the (110) plane, parallel to the basal plane of Mg. This process was eventually repeated as more dislocations overcome the precipitate and this mechanism of dislocation/precipitate interaction was in agreement with experimental observations. Moreover, the initial resolved shear stress to bypass the precipitate was in agreement with the predictions of the Bacon-Kocks-Scattergood model.

cond-mat.mtrl-sci↗