<div> <div> <div> <p>The material responses and the deformation pattern of crystals are strongly influ- enced by their microstructure, crystallographic texture and the presence of defects of various types. </p> <p>In electronics, Sn coatings are widely used in circuits to protect conductors, reduce oxidation and improve solderability. However, the spontaneous growth of whiskers in Sn films causes severe system failures. Based on extensive experimental results, whiskers are observed to grow from surface grains with shallow grain boundaries. The underlying mechanism for these surface grains formation is crucial to predict potential whisker sites. A phase field model is coupled with a single crystal plasticity model and applied to simulate the grain boundary migration as well as the grain rotation process in Sn thin film, which are two possible mechanisms for surface grain formation. The grain boundary migration of three columnar grains is modeled and no surface grain is formed due to large plastic dissipation. In polycrystal Sn thin film, the nucleation of subgrains with shallow grain boundaries is observed for certain grain orientations on the film surface and the location of which corresponds to the regions with high strain energy density. From these simulations, it can be concluded that the grain rotation is the mechanism for whisker grain formation and the nucleated subgrains may be the potential whisker sites. </p> <p>Sn-based solders are also widely used in electronics packaging. The reliability and the performance of SAC (Sn-Ag-Cu) solders are of key importance for the miniaturiza- tion of electronics. The interfacial reaction between Cu substrates and Sn-based sol- ders forms two types of brittle intermetallic compounds (IMCs), Cu6Sn5 and Cu3Sn. </p> </div> </div> <div> <div> <p>During the operation, the interconnecting solders usually experience thermal loading and electric currents. These environmental conditions result in the nucleation of voids in Cu3Sn layer and the growth of the IMCs. A phase field damage model is applied to model the fracture behavior in Cu/Sn system with different initial void densities and different Cu3Sn thickness. The simulation results show the fracture location is dependent on the Cu3Sn thickness and the critical stress for fracture can be increased by lowering the void density and Cu3Sn thickness.<br></p></div></div></div><div><div><div> <p>In alloys, the stacking fault energy varies with the local chemical composition. The effects of the stacking fault energy fluctuation on the strengthening of alloys are studied using phase field dislocation method (PFDM) simulations that model the evolution of partial dislocations in materials at zero temperature. Some examples are shown to study the dependency of the yield stress on the stacking fault energy, the decorrelation of partial dislocations in the presence of impenetrable and penetrable particles. Simulations of the evolution of partial dislocations in a stacking fault energy landscape with local fluctuations are presented to model the responses of high entropy alloys. A strong size dependency is observed with a maximum strength when the mean region size approaches the average equilibrium stacking fault width. The strength of high entropy alloys could be improved by controlling the disorder in the chemical misfit. </p> </div> </div> </div>

Des simulations de dynamique de dislocation (DD) sont utilisées pour l’étude de l'effet Hall-Petch (HP) et des contraintes internes à long-portée induites par les hétérogénéités de déformation dans les matériaux polycristallins.L'effet HP est reproduit avec succès grâce à des simulations de DD réalisées sur de simples agrégats polycristallins périodiques composés de 1 ou de 4 grains. De plus, l'influence de la forme des grains a été explorée en simulant des grains avec différents rapports d'aspect. Une loi généralisée de HP est proposée pour quantifier l'influence de la morphologie du grain en définissant une taille de grain effective. La valeur moyenne de la constante HP $K$ calculée avec différentes orientations cristallines à faible déformation est proche des valeurs expérimentales.Les dislocations stockées pendant la déformation sont principalement localisées à proximité des joints de grain et peuvent être traitées comme une distribution surfacique de dislocations. Nous avons utilisé des simulations DD pour calculer les contraintes associées aux parois de dislocations de différentes hauteurs, longueurs densités et caractères. Dans tous les cas, la contrainte est proportionnelle à la densité surfacique de dislocations géométriquement nécessaires (GNDs) et sa variation est capturée par un ensemble d'équations empiriques simples. Une prévision de contraintes à long-portée dans les grains est réalisée en sommant les contributions des GNDs accumulées de part et d’autre des joints de grains.L'augmentation de la contrainte interne liée au stockage de GNDs est linéaire avec la déformation plastique et est indépendante de la taille des grains. L'effet de taille observé dans les simulations de DD est attribué au seuil de déformation plastique, contrôlé par deux mécanismes concurrents : la contrainte critique de multiplication des sources et la contrainte critique de franchissement de la forêt. En raison de la localisation de la déformation dans les matériaux à gros grains, le modèle d’empilement des dislocations doit être utilisé pour prédire la contrainte critique dans ce cas. En superposant cette propriété aux analyses que nous avons fait à partir de simulations de DD dans le cas d'une déformation homogène, l'effet HP est justifié pour une large gamme de tailles de grains. / Dislocation Dynamics (DD) simulations are used to investigate the Hall-Petch (HP) effect and back stresses induced by grain boundaries (GB) in polycrystalline materials.The HP effect is successfully reproduced with DD simulations in simple periodic polycrystalline aggregates composed of 1 or 4 grains. In addition, the influence of grain shape was explored by simulating grains with different aspect ratios. A generalized HP law is proposed to quantify the influence of the grain morphology by defining an effective grain size. The average value of the HP constant K calculated with different crystal orientations at low strain is close to the experimental values.The dislocations stored during deformation are mainly located at GB and can be dealt with as a surface distribution of Geometrically Necessary Dislocations (GNDs). We used DD simulations to compute the back stresses induced by finite dislocation walls of different height, width, density and character. In all cases, back stresses are found proportional to the surface density and their spatial variations can be captured using a set of simple empirical equations. The back stress calculation inside grains is achieved by adding the contributions of GNDs accumulated at each GB facet.These back stresses are found to increase linearly with plastic strain and are independent of the grain size. The observed size effect in DD simulations is attributed to the threshold of plastic deformation, controlled by two competing mechanisms: the activation of dislocation sources and forest strengthening. Due to strain localization in coarse-grained materials, the pile-up model is used to predict the critical stress. By superposing such property to the analysis we made from DD simulations in the case of homogeneous deformation, the HP effect is justified for a wide range of grain sizes.

Ce travail est une contribution à l’étude de la dégradation des propriétés mécaniques des matériaux métalliques irradiés, dans le contexte de la production d’énergie nucléaire. Cette thèse porte en particulier sur l’étude du comportement des dislocations dans les matériaux ferritiques irradiés, à l’aide de simulations de dynamique des dislocations (DD).L’évolution de la microstructure des défauts d’irradiation est tout d’abord analysée à l'aide d’un code nodal (code NUMODIS). Le Chapitre 2 traite en particulier de la diffusion et l’interaction de boucles prismatiques, en utilisant la dynamique des dislocations dite «stochastique». Ces calculs reproduisent les forces d’interaction élastiques boucle/boucle et les forces stochastiques associées aux fluctuations thermiques ambiantes. Il est ainsi montré que la réorientation des boucles (tilt) a un fort effet sur leur dynamique, en ce qui concerne notamment le taux d’évolution du confinement élastique boucle/boucle.L'effet du glissement dévié sur l’interaction entre dislocation/boucle est ensuite examiné au Chapitre 3. Cette étude fait appel à une configuration initiale spécifique, associée à un changement du plan de glissement d'une source de dislocation vis. De cette manière, il est montré que le glissement dévié réduit considérablement la résistance des défauts/obstacles. Cet effet confirme le rôle critique du glissement dévié durant la déformation plastique post-irradiation.La déformation plastique post-irradiation est étudiée à l’échelle du grain, au Chapitre 4, à l’aide de simulations DD à base de segments (code TRIDIS). Ces simulations traitent les mécanismes de glissement dévié et de glissement thermiquement activé (vis). Chaque condition d’irradiation simulée peut être caractérisée par un «décalage de la température apparente induite par des défauts d’irradiation» (ΔDIAT). Cette quantité est proportionnelle aux évolutions statistiques de la mobilité effective des dislocations. Le ΔDIAT calculé est pratiquement équivalent au décalage de la température de transition fragile à ductile (ΔDBTT) obtenu expérimentalement, pour une taille et densité de défauts d’irradiation donnée. Cette corrélation ΔDIAT/ΔDBTT peut être interprétée à partir de mécanismes de déformation plastique élémentaires, faisant appel à la théorie des dislocations. / The interplay between radiation-generated defects and dislocation networks leads to a variety of changes in mechanical properties and results in a detrimental effect on the structural reactor component lifetime. The present PhD work focuses on studying elementary and collective dislocation mechanisms in irradiated iron-based materials, by means of dislocation dynamics (DD) simulations.Evolutions of the radiation-induced defect microstructure are studied first. Namely, the 1D diffusion of interacting prismatic loops is analyzed using the stochastic dislocation dynamics approach, accounting for the elastic forces acting between the loops and the stochastic forces associated with ambient thermal fluctuations. It is found that the interplay between stochastic forces and internal degrees of freedom of loops, in particular the loop reorientation, strongly influences the observed loop dynamics, especially the reaction rates resulting in the elastic confinement of loops.The cross-slip effect on the dislocation/loop interactions is then examined using a specific initial configuration associated with the glide plane change of a screw dislocation source, due to a single and well defined cross-slip event. It is shown that cross-slip significantly affects the effective strength of dislocation/defect interactions and therefore, post-irradiation plastic strain spreading.Lastly, post-irradiation plastic strain spreading is investigated at the grain scale using segment-based dislocation dynamics simulations, accounting for the thermally activated (screw) dislocation slip and cross-slip mechanisms. It is shown that each simulated irradiation condition can be characterized by a specific “Defect-Induced Apparent Straining Temperature shift” (ΔDIAT) level, reflecting the statistical evolutions of the effective dislocation mobility. It is found that the calculated ΔDIAT level closely matches the ductile to brittle transition temperature shift (ΔDBTT) associated with the corresponding, experimentally-observed defect size and number density. This ΔDIAT/ΔDBTT correlation can be explained based on plastic strain spreading arguments.

Hydrogen embrittlement is a well-known source of cracking in metallic mechanical elements. This work studies the influence of hydrogen and carbides on the crack formation in a castnickel-alloy-component in a selective catalytic reduction system. It was found in literature that the alloy is prone to hydrogen embrittlement, and could therefore be a key factor in the crack formation. Cracks were found in the component, which is subjected to urea vapor (which contains a lot of hydrogen) at high temperatures. The propagation path of the crack seems to follow the carbide network in the material. From these observations two objectives for this project was formulated. The first objective of the work is to determine if hydrogen embrittlementis a plausible theory as a cause of the cracking. The second objective of this work is to investigate whether local stress levels in the vicinity of carbides is further raised by hydrogen. A modified boundary formulation of a crack tip is coupled with hydrogen diffusion, in order to realize the first objective. The coupled mechanical and diffusion problem is solved with a finite element model. The finite element model approximates the concentration of hydrogen that is diffused into the body during the working time, by the process of hydrogen diffusion for various parameters: hydrogen concentration in the crack, carbide trap density, carbide trap energy and more. A literature study is carried out and relevant intervals of such parameters is determined. It is found from the FE model that the concentration of hydrogen, 0.5mm ahead of the crack tip, can be approximately 1000 appm for smaller carbide trap energies (weak traps). For largercarbide trap energies (strong traps), the hydrogen concentration 0.5mm ahead of the crack tipcan be as high as 10000 appm and above. As a range of feasible hydrogen concentrations has been established, the second objective can be considered. The second objective is determined by considering dislocations and hydrogen in the vicinity of a carbide with a discrete dislocation dynamics (DDD) model. A conservative hydrogen concentration of 1000 appm, as well as hydrogen free setting is considered in the DDD simulation. The presence of hydrogen is shown to elevate the local dislocation density byapproximately 20%, which in turn elevates the local stress levels. It is highly plausible that stress levels may be further elevated by hydrogen as hydrogen concentrations from the first objective may be much higher than 1000 appm.

<p> The question of how the plastic strength of alloys depends on composition is critical to alloy design. Numerous classical works have tackled this question in the past. Yet, the models available to date primarily focus on the strength of alloys at the onset of yielding and seldom address the role of alloy composition in the hardening and dislocation microstructure evolution regime. The above question becomes even more important in situations in which the alloys are compositionally nonuniform at the mesoscale, as in spinodally decomposed alloys, irradiated alloys, high entropy alloys, and additive-manufactured alloys. In this work, the interaction between alloy plasticity and compositional inhomogeneity is addressed from a discrete dislocation dynamics (DDD) perspective. A framework comprising of three components: (1) analysis of the 3D composition morphology in inhomogeneous alloys with tendency to undergo spinodal/spinodal-like instability, (2) atomistic simulations of the dislocation mobility as a function of the local composition, and (3) dislocation dynamics simulations, has been utilized to understand the collective dynamics of dislocations and mesoscale plasticity in inhomogeneous alloys. Irradiated FeCrAl has been used as a model alloy for the implementation of the current framework and subsequent investigations. The investigation reveals that the composition inhomogeneity plays a crucial role in influencing microplasticity and macroscopic plasticity in inhomogeneous alloys. This happens due to the motion of dislocations taking place in a wavy fashion due to coherency stresses and locally varying dislocation velocities. </p> <p>To further understand alloy microplasticity from a single dislocation perspective, Cahn’s theory of hardening in compositionally modulated alloys based on coherency stresses has been modified to account for superposition of solid solution strengthening on spinodal strengthening due to the composition modulation. A new definition for the CRSS in compositionally modulated alloys is provided. Subsequently, CRSS is determined as a function of dislocation line direction, amplitude, and wavelength of the composition fluctuations.</p> <p>Lastly, an application of the developed framework is demonstrated where plasticity in irradiated FeCrAl nanopillars is investigated using DDD, with a comparison to transmission electron microscopic in situ tensile tests of ion- and neutron-irradiated commercial FeCrAl C35M alloy.</p>

<p> Self-organized dislocation structures in deforming metals have a strong influence on the mechanical response of metals. However, accurate prediction of these patterns remains a challenge due to the complex dynamic and multiscale nature of the underlying process. This dissertation focuses on the development of a theoretical framework for continuum dislocation dynamics (CDD) models to predict dislocation microstructure formation at small strains, along with corresponding numerical simulation results. CDD models have the capability to incorporate plasticity physics spanning different time and length scales while capturing the dislocation motion explicitly within reasonable computational time. A typical model consists of two components: crystal mechanics, formulated as an eigenstrain problem, and dislocation dynamics, treated as a transport-reaction problem. In the first part of the thesis, a novel framework is introduced to solve the dislocation transport by decoupling the system of transport-reaction equations and enforcing the dislocation continuity constraint on individual slip systems. The results obtained from this framework demonstrate high accuracy and computational efficiency, significantly enhancing the predictive capabilities of the model. Building upon the framework, a statistical analysis of stress fluctuations in discrete dislocation dynamics (DDD) simulations is conducted to understand the relationship between coarse-grained average stress and local stress states. This analysis is motivated by the need to accurately capture dislocation reactions, such as cross-slip, which strongly depend on the local stress state, using the coarse-grained approach in CDD. The results revealed that the difference between the local and the coarse-grained states can be characterized using a Cauchy distribution. Consequently, a novel strategy is proposed to incorporate these statistical characteristics into the CDD model, yielding cross-slip rate predictions that align well with DDD results. In the final part of the study, the developed framework is applied to investigate the dislocation pattern formation during the early stages of cyclic loading. The simulation results successfully capture the formation of dislocation vein like structure and provide insights regarding the formation of labyrinth structure observed in experiments during cyclic loading at saturated state. </p>

Nanometer-scale-thick films of metals and semiconductor heterostructures are used increasingly in modern technologies, from microelectronics to various areas of nanofabrication. Processing of such ultrathin-film materials generates structural defects, including voids and cracks, and may induce structural transformations. Furthermore, the mechanical behavior of these small-volume structures is very different from that of bulk materials. Improvement of the reliability, functionality, and performance of nano-scale devices requires a fundamental understanding of the atomistic mechanisms that govern the thin-film response to mechanical loading in order to establish links between the films' structural evolution and their mechanical behavior. Toward this end, a significant part of this study is focused on the analysis of atomic-scale mechanisms of plastic deformation in freestanding, ultrathin films of face-centered cubic (fcc) copper (Cu) that are subjected to biaxial tensile strain. The analysis is based on large-scale molecular-dynamics simulations. Elementary mechanisms of dislocation nucleation are studied and several problems involving the structural evolution of the thin films due to the glide of and interactions between dislocations are addressed. These problems include void nucleation, martensitic transformation, and the role of stacking faults in facilitating dislocation depletion in ultrathin films and other small-volume structures of fcc metals. Void nucleation is analyzed as a mechanism of strain relaxation in Cu thin films. The glide of multiple dislocations causes shearing of atomic planes and leads to formation of surface pits, while vacancies are generated due to the glide motion of jogged dislocations. Coalescence of vacancy clusters with surface pits leads to formation of voids. In addition, the phase transformation of fcc Cu films to hexagonal-close packed (hcp) ones is studied. The resulting martensite phase nucleates at the film's free surface and grows into the bulk of the film due to dislocation glide. The role of surface orientation in the strain relaxation of these strained thin films under biaxial tension is discussed and the stability of the fcc crystalline phase is analyzed. Finally, the mechanical response during dynamic tensile straining of pre-treated fcc metallic thin films with varying propensities for formation of stacking faults is analyzed. Interactions between dislocations and stacking faults play a significant role in the cross-slip and eventual annihilation of dislocations in films of fcc metals with low-to-medium values of the stable-to-unstable stacking-fault energy ratio, γs/γu. Stacking-fault-mediated mechanisms of dislocation depletion in these ultrathin fcc metallic films are identified and analyzed. Additionally, a theoretical analysis for the kinetics of strain relaxation in Si 1-x Ge x (0 ≤ x ≤ 1) thin films grown epitaxially on Si(001) substrates is conducted. The analysis is based on a properly parameterized dislocation mean-field theoretical model that describes plastic-deformation dynamics due to threading dislocation propagation; the analysis addresses strain relaxation kinetics during both epitaxial growth and thermal annealing, including post-implantation annealing. The theoretical predictions for strain relaxation as a function of film thickness in Si 0.80 Ge 0.20 /Si(001) samples annealed after growth, either unimplanted or after He + implantation, are in excellent agreement with reported experimental measurements.

A constitutive model has been developed to model the shock response of single crystal aluminum from peak pressures ranging from 2-110 GPa. This model couples a description of higher-order thermoelasticity with a dislocation-based viscoplastic formulation, both of which are formulated for single crystals. The constitutive model has been implemented using two numerical methods: a plane wave method that tracks the propagating wave front; and an extended one-dimensional, finite-difference method that can be used to model spatio-temporal evolution of wave propagation in anisotropic materials. The constitutive model, as well as these numerical methods, are used to simulate shock wave propagation in single crystals, polycrystals, and pre-textured polycrystals. Model predictions are compared with extensive existing experimental data and are then used to quantify the influence of the initial material state on the subsequent shock response. A coarse-grained model is then proposed to capture orientation-dependent deformation heterogeneity, and is shown to replicate salient features predicted by direct finite-difference simulation of polycrystals in the weak shock regime. The work in this thesis establishes a general framework that can be used to quantify the influence of initial material state on subsequent shock behavior not only for aluminum single crystals, but for other face-centered cubic and lower symmetry crystalline metals as well.

Dans l'étude des éléments combustibles des réacteurs à eau pressurisée, cette thèse s'inscrit dans la compréhension et la modélisation du comportement viscoplastique du dioxyde d'uranium (UO2) à l'échelle du polycristal. Lors de fonctionnement de type incidentel du réacteur, le combustible subit une forte élévation de la température avec un gradient thermique de la pastille engendrant des déformations viscoplastiques contrôlées par des mouvements de dislocations. D'abord, un modèle de plasticité cristalline a été développé de manière à décrire l’anisotropie viscoplastique du matériau en fonction de la température et de la vitesse de sollicitation. Des simulations par éléments finis (EF) sur monocristaux ont permis d’identifier que les trois modes de glissement généralement observés dans l'UO2 sont importants pour décrire le comportement anisotrope du matériau. Dans un second temps, les coefficients de la matrice d'interactions entre dislocations ont été déterminés spécifiquement pour l’UO2 afin d’améliorer la modélisation des polycristaux. En effet, en calculant par EF les dislocations géométriquement nécessaires, qui sont responsables d’une forte augmentation de la densité de dislocations stockées dans les polycristaux, les interactions entre dislocations permettent de simuler l’effet dé taille de grain et l’écrouissage des pastilles. Finalement, le modèle, adapté pour les polycristaux, a été validé par comparaison avec les essais expérimentaux sur pastille et par comparaison du comportement intra-granulaire simulé avec des mesures EBSD. Grâce à cette dernière comparaison, il est possible de remonter indirectement aux hétérogénéités de déformation dans les grains / This thesis is part of the study of fuel elements of pressurized water reactors and, more specifically, focus on the understanding and modelling of the viscoplastic behavior of uranium dioxide (UO$_2$) at polycrystalline scale. During the incidental operation of the reactor, the fuel undergoes a strong increase of temperature and thermal gradient between the center and the periphery of the pellet leading to viscoplastic strains due to dislocation movement mechanisms. First, a crystal plasticity model was developed in order to describe the viscoplastic anisotropy of the material considering the temperature and the loading rate. Finite element (FE) simulations on single crystals enabled to highlight that the three slip modes generally observed in UO$_2$ are crucial to describe the anisotropic behavior of the material. Secondly, coefficients of the interaction matrix have been identified specifically for UO$_2$ in order to improve the polycrystal modelling. Indeed, by calculating geometrically necessary dislocations (GNDs), which are responsible of the great increase of the stored dislocation density in polycrystals, the interactions between dislocations enable to simulate de grain size sensitivity and hardening of the fuel pellet. Finally, the model adapted for polycrystals, have been validated by comparing FE simulations with pellet compression tests and by comparing the simulated intra-granular behavior with EBSD measurements. Thanks to the latter comparison, it is possible to indirectly compare the strain heterogeneities in the grains

La déformation plastique des matériaux cristallins classiques est surtout dominée par des dislocations et leurs interactions mutuelles. Pour les métaux nanocrystallines (nc), des mécanismes de joints de grains différents peuvent exister en plus des mécanismes basés sur la dislocation. La dépendance à l’égard, entre autres, la forme du grain, l’orientation des grains, la densité de dislocations initiale, la structure des joints de grains et conditions extérieures favorise un ou deux mécanismes de déformation par rapport aux autres. Ces mécanismes dominants dictent la réponse globale du métal nc. L’influence des caractéristiques de microstructure doit être mieux comprise individuellement et collectivement. Dans le cadre de cette thèse, des simulations de dynamique des dislocations discrète 3D (DD) ont été effectuéessur trois grains individuels de taille micronique de même volume, mais qui diffèrent leurs rapports d’aspect. La diminution de la localisation de la déformation plastique avec l’augmentation de rapport d’aspect du grain à été observée. En raison du mécanisme inter-dérapant amélioré, des grains ayant rapport de un aspect plus elevé. La réponse plastique anisotrope des grains allongés a été quantifiée en terme d’ampleur du back-stress sur chaque système de glissement. En outre, une version polycristalline de dynamique des dislocations couple avec des éléments finis a été utilisée pour étudier le comportement mécanique des couches minces de palladium libre avec des grains colonnaires. La densité de dislocations initiale prise en compte dans les simulations est proche de celle mesurée expérimentalement. Les simulationsde DD d’un polycristal avec 12 grains hexagonaux de tailles égales reproduisent correctement le comportement d’écrouissage. L’augmentation de la résistance observée avec la diminution de l’épaisseur du film a été capturé en utilisant une distribution de taille de grains hétérogène du polycristal. L’élément essentiel est que la probabilité de grains plus petits sans dislocations initiales augmente avec la diminution de l’épaisseur du film. La différence dans les contributions en back-stress résultant de la distribution de la taille des grains dans le film a également été quantifiée. Enfin, en adaptant le modèle de Read, l’influence d’une dislocation statique électriquement chargée sur les propriétés électriques des semi-conducteurs a été étudiée. / Plastic deformation of classical crystalline materials is mostly dominated by dislocations and their mutual interactions. In nanocrystalline (nc) metals, different grain boundary mechanisms may exist in addition to the dislocation-based mechanisms. The dependency on, among other, the grain shape, grain orientation, initial dislocation density, grain boundary structure and external conditions will promote one or two deformation mechanisms over others. These dominant mechanisms dictate the overall response of nc metal. The influence of the microstructural features needs to be better understood individually and collectively. In the scope of the thesis, 3D discrete dislocation dynamics (DD) simulations were performed on three micron-sized single grains of same volume but differing in aspect ratios. Localization of plastic deformation was observed to decrease with increasing grain aspect ratio. Due to the enhanced cross-slip mechanism, grains with higher aspectratio exhibit a softer behavior. The anisotropic plastic response of elongated grains was quantified interms of the magnitude of back-stress on each slip system. Further, a polycrystalline version of dislocation dynamics code coupled with a finite elements was used, to study the mechanical behavior of free-standing palladium thin films with columnar grains. The initial dislocation density considered in the simulations is close to the one measured experimentally. DD simulations of a polycrystal with 12 equally sized hexagonal grains properly reproduce the strain hardening behavior. The increase in strength observed with decreasing film thickness was captured using a heterogenous grain size distribution of the polycrystal. The key element is that the probability of smaller grains with no inital dislocations is increasingwith decreasing thickness of the film. Difference in the back-stress contributions arising from the grain size distribution in the film was also quantified. Finally, by adapting Read’s model, the influence of a static, electrically-charged dislocation on electrical properties in semiconductors was studied.