A Hierarchical Upscaling Method for Predicting Strength of Materials under Thermal, Radiation and Mechanical loading - Irradiation Strengthening Mechanisms in Stainless Steels

Stainless steels based on Fe-Cr-Ni alloys are the most popular structural materials used in reactors. High energy particle irradiation of in this kind of polycrystalline structural materials usually produces irradiation hardening and embrittlement. The development of predictive capability for the influence of irradiation on mechanical behavior is very important in materials design for next-generation reactors. Irradiation hardening is related to structural information crossing different length scale, such as composition, dislocation, crystal orientation distribution and so on. To predict the effective hardening, the influence factors along different length scales should be considered. A multiscale approach was implemented in this work to predict irradiation hardening of iron based structural materials. Three length scales are involved in this multiscale model: nanometer, micrometer and millimeter. In the microscale, molecular dynamics (MD) was utilized to predict on the edge dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. On the mesoscale, dislocation dynamics (DD) models were used to predict the critical resolved shear stress from the evolution of local dislocation and defects. In the macroscale, a viscoplastic self-consistent (VPSC) model was applied to predict the irradiation hardening in samples with changes in texture. The effects of defect density and texture were investigated. Simulated evolution of yield strength with irradiation agrees well with the experimental data of irradiation strengthening of stainless steel 304L, 316L and T91. This multiscale model we developed in this project can provide a guidance tool in performance evaluation of structural materials for next-generation nuclear reactors. Combining with other tools developed in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the models developed will have more impact in improving the reliability of current reactors and affordability of new reactors

Annealing effect on coherent-incoherent interface tri-component nanoscale metallic multilayer thin films

Multilayer coatings provide an excellent medium for the study of nanoscale materials’ properties. It has previously been shown that Cu/Ni/Nb tri-component multilayers with coherent and incoherent interfaces have a greater capacity for strain hardening than a Cu-Ni/Nb system, in which only incoherent interfaces are present [1]. This experimental evidence supports the predictions of the confined layer slip model in that the modulus-mismatched coherent interfaces in the tri-layer system increase the capacity of the multilayer to store dislocations, leading to greater hardenability. In this work the same Cu/Ni/Nb tri-layers and Cu-Ni/Nb bilayers are investigated with regard to their thermal stability. In principle, the existence of coherent interfaces is expected to stabilise the tri-layer system against grain growth and hence softening of the multilayer following annealing. In actual fact, both the tri-layer and bilayer systems were observed to increase in hardness following annealing procedures at 300C and 500C (figure 1). X-ray diffraction (XRD) experiments suggest that microstructural changes are taking place in the coatings following even a modest anneal; peaks from Cu and Ni in the tri-layer system are observed to begin to merge and there is some evidence for new peaks forming. TEM specimens of the tri-layer and bilayer systems were produced in order to better investigate the microstructure of these multilayer systems before and after annealing. An FIB lift-out from an indented region of the as-deposited tri-layer indicates that the Cu/Ni interface is not completely coherent and that the three layers deform quite equally under indentation loading. Analysis of the annealed tri-layer and bilayer systems revealed that while the grain size is relatively stable, a Ni-Nb intermetallic is observed to form at the Ni/Nb, Cu-Ni/Nb and Cu/Nb interfaces (figure 2). It was also observed that considerable interdiffusion of Cu and Ni took place at 500C

A novel continuum approach to gradient plasticity based on the complementing concepts of dislocation and disequilibrium densities

A geometrically linear continuum mechanics framework is proposed for gradient plasticity combining ’strain gradients’ and, with a novel approach, ’stress gradients’. Thereby the duality of kinematic and kinetic quantities is exploited in view of the ’div-grad-curl orthogonality’ in continuum field theories. On the one hand the non-integrability of the plastic distortion results in the well-established dislocation density - often denoted as the geometrically-necessary-dislocation (GND) density - that enters the energy storage function. On the other hand - as entirely novel concept introduced in this contribution - the non-equilibrium of the plastic stress results in the disequilibrium density that parameterizes the dual dissipation potential within the convex analysis setting of plasticity. Consequently both, the dislocation density as well as the disequilibrium density contribute in modelling the size-dependent hardening state of a material in a continuum mechanics setting. The novel approach is eventually elucidated in much detail for the specific case of single crystal plasticity

Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems

The development of viable nuclear energy source depends on ensuring structural materials integrity. Structural materials in nuclear reactors will operate in harsh radiation conditions coupled with high level hydrogen and helium production, as well as formation of high density of point defects and defect clusters, and thus will experience severe degradation of mechanical properties. Therefore, the main objective of this work is to develop a capability that predicts aging behavior and in-service lifetime of nuclear reactor components and, thus provide an instrumental tool for tailoring materials design and development for application in future nuclear reactor technologies. Towards this end goal, the long term effort is to develop a physically based multiscale modeling hierarchy, validated and verified, to address outstanding questions regarding the effects of irradiation on materials microstructure and mechanical properties during extended service in the fission and fusion environments. The focus of the current investigation is on modern steels for use in nuclear reactors including high strength ferritic-martensitic steels (Fe-Cr-Ni alloys). The effort is to develop a predicative capability for the influence of irradiation on mechanical behavior. Irradiation hardening is related to structural information crossing different length scales, such as composition, dislocation, and crystal orientation distribution. To predict effective hardening, the influence factors along different length scales should be considered. Therefore, a hierarchical upscaling methodology is implemented in this work in which relevant information is passed between models at three scales, namely, from molecular dynamics to dislocation dynamics to dislocation-based crystal plasticity. The molecular dynamics (MD) was used to predict the dislocation mobility in body centered cubic (bcc) Fe and its Ni and Cr alloys. The results are then passed on to dislocation dynamics to predict the critical resolved shear stress (CRSS) from the evolution of local dislocation and defects. In this report the focus is on the results obtained from large scale dislocation dynamics simulations. The effect of defect density, materials structure was investigated, and evolution laws are obtained. These results will form the bases for the development of evolution and hardening laws for a dislocation-based crystal plasticity framework. The hierarchical upscaling method being developed in this project can provide a guidance tool to evaluate performance of structural materials for next-generation nuclear reactors. Combined with other tools developed in the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the models developed will have more impact in improving the reliability of current reactors and affordability of new reactors

Mesoscale model of plasticity

A framework for investigating plasticity phenomena and their dependence on the underlying physical and size-dependent mechanisms is developed. The framework is based on crystal plasticity and three-dimensional discrete dislocation dynamics analyses. Particularly, the mesoscale model couples continuum crystal plasticity framework with a set of spatio-temporal evolution equations for dislocation densities representing mobile and immobile species. The evolution laws consists of a set of components each corresponding to a physical mechanism that can be explicitly evaluated and quantified from the discrete dislocation dynamics analyses. This includes dislocation glide, pile-ups, growth, annihilation, junction formation and breaking, dislocation–defect interaction, and cross-slip. It is shown that the discrete events of cross-slip of screw dislocations can be explicitly incorporated in the continuum theory based on a probability distribution function defined by activation energy and activation volume of cross-slip, which is analogous to the one used for the discrete system. This enables the redistribution of dislocations, making it possible to better predict the behavior for various loading conditions. Moreover, it is shown that in the presence of stress gradients the formation of dislocation pileups leads naturally to size-dependent flow stress with no artificial length scales. The result is a physically based mesoscale model for plasticity which can predict not only the macroscopic material mechanical behavior, but also the corresponding microscale deformation and the formation of dislocation patterns

Multiscale Modeling of Irradiation effects in Fusion Materials

The aim of this collaborative research work was to apply predictive, physically based multiscale modeling to improve understanding of the underlying mechanisms of material changes in the fusion environment, with the ultimate objective to aid development of advanced materials. The multiscale modeling methodology involved a hierarchical approach, integrating ab initio electronic structure calculations, molecular dynamics (MD) simulations, kinetic Monte Carlo (KMC), and three dimensional dislocation dynamics (DD) simulations, over the relevant length and time scales to model the fates of defects and solutes (including hydrogen and helium) and thus, predict microstructural evolution in ferritic/martensitic and vanadium based alloys. The main task at WSU was to investigate changes in mechanical properties as a result of the production of a varied population of nanostructural features and to be obtained from three dimensional dislocation dynamics simulation (DD). The initial dislocation structure and microstructure could be obtained from electron microscopy characterization and the appropriate nanostructural features produced during irradiation are introduced from predictions of the multiscale modeling. The dislocation structure was then allowed to evolve under an applied load, taking into account all possible forces and reactions between the dislocations with the radiation induced nanostructure as well as network dislocations. In this manner, quantitative predictions of irradiation hardening would result without the use of empirical constants within the framework of dispersed barrier hardening models

A multiscale approach for modeling scale-dependent yield stress in polycrystalline metals

Modeling of scale-dependent characteristics of mechanical properties of metal polycrystals is studied using both discrete dislocation dynamics and continuum crystal plasticity. The initial movements of dislocation arc emitted from a Frank-Read type dislocation source and bounded by surrounding grain boundaries are examined by dislocation dynamics analyses system and we find the minimum resolved shear stress for the FR source to emit at least one closed loop. When the grain size is large enough compared to the size of FR source, the minimum resolved shear stress levels off to a certain value, but when the grain size is close to the size of the FR source, the minimum resolved shear stress shows a sharp increase. These results are modeled into the expression of the critical resolved shear stress of slip systems and continuum mechanics based crystal plasticity analyses of six-grained polycrystal models are made. Results of the crystal plasticity analyses show a distinct increase of macro- and microscopic yield stress for specimens with smaller mean grain diameter. Scale-dependent characteristics of the yield stress and its relation to some control parameters are discussed

Free-Surface Effects in 3D Dislocation Dynamics: Formulation and Modeling

Recent advances in 3

Dislocation-defect interactions in a-Fe

Research funded through the Washington State University Research Experience for Undergraduates Program.Pacific Northwest National Laboratories, National Science Foundation, Washington State University School of Mechanical and Materials EngineeringLe, N., Mastorakos, I., and Zbib, Hussein. (2010, March 26). Dislocation-defect interactions in α-Fe. Poster presented at the Washington State University Academic Showcase, Pullman, WA