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Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical ordering and multi-component segregation. Using atomistic simulations, we explore a metastable-to-equilibrium grain boundary structural transition in NbMoTaW. The transition, characterized by structural disordering and reduced free volume, shows high sensitivity to its local chemical environment. Most notably, the transition temperature range of the alloy is more than twice that of a pure metal. Differences in composition between coexisting metastable and equilibrium structures highlight the change in local site availability due to structural relaxation. Further examination of grain boundaries with fixed chemical states at varying temperatures reveals that the amount of segregation significantly influences the onset temperature yet has minimal effect on the transition width. These insights underscore the profound effects of chemical complexity and ordering on grain boundary transitions in complex concentrated alloys, marking a meaningful advancement in our understanding of grain boundary behavior at the atomic level.

Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is considered a defining feature, a challenge arises in predicting local chemical ordering, particularly in grain boundary regions with enhanced structural disorder. In this study, we use atomistic simulations of a large group of bicrystal models to sample a wide variety of interfacial sites (grain boundary) in NbMoTaW and explore emergent trends in interfacial segregation and the underlying structural and chemical driving factors. Sampling hundreds of bicrystals along the [001] symmetric tilt axis and analyzing more than one hundred and thirty thousand grain boundary sites with a variety of local atomic environments, we uncover segregation trends in NbMoTaW. While Nb is the dominant segregant, more notable are the segregation patterns that deviate from expected behavior and mark situations where local structural and chemical driving forces lead to interesting segregation events. For example, incomplete depletion of Ta in low-angle boundaries results from chemical pinning due to favorable local compositional environments associated with chemical short-range ordering. Finally, machine learning models capturing and comparing the structural and chemical features of interfacial sites are developed to weigh their relative importance and contributions to segregation tendency, revealing a significant increase in predictive capability when including local chemical information. Overall, this work, highlighting the complex interplay between local grain boundary structure and chemical short-range ordering, suggest tunable segregation and chemical ordering by tailoring grain boundary structure in multi-principal element alloys.

Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide insight into the interplay between these two phenomena. Hybrid Monte Carlo and molecular dynamics simulations are performed on columnar grain models to identify equilibrium grain boundary structures. Our results reveal extended near-boundary segregation zones that are much larger than traditional segregation regions, which also exhibit chemical patterning that bridges the interfacial and grain interior regions. Furthermore, structural transitions pertaining to an A2-to-B2 transformation are observed within these extended segregation zones. Both grain size and temperature are found to significantly alter the widths of these regions. Analysis of chemical short-range order indicates that not all pairwise elemental interactions are affected by the presence of a grain boundary equally, as only a subset of elemental clustering types are more likely to reside near certain boundaries. The results emphasize the increased chemical complexity that is associated with near-boundary segregation zones and demonstrate the unique nature of interfacial segregation in complex concentrated alloys.

Fracture modeling of metallic alloys with microscopic pores relies on multiscale damage simulations which typically ignore the manufacturing-induced spatial variabilities in porosity. This simplification is made because of the prohibitive computational expenses of explicitly modeling spatially varying microstructures in a macroscopic part. To address this challenge and open the doors for fracture-aware design of multiscale materials, we propose a data-driven framework that integrates a mechanistic reduced-order model (ROM) with a calibration scheme based on random processes. Our ROM drastically accelerates direct numerical simulations (DNS) by using a stabilized damage algorithm and systematically reducing the degrees of freedom via clustering. Since clustering affects local strain fields and hence the fracture response, we calibrate the ROM by constructing a multi-fidelity random process based on latent map Gaussian processes (LMGPs). In particular, we use LMGPs to calibrate the damage parameters of an ROM as a function of microstructure and clustering (i.e., fidelity) level such that the ROM faithfully surrogates DNS. We demonstrate the application of our framework in predicting the damage behavior of a multiscale metallic component with spatially varying porosity. Our results indicate that microstructural porosity can significantly affect the performance of macro components and hence must be considered in the design process.

Concurrent multiscale damage models are often used to quantify the impacts of manufacturing-induced micro porosity on the damage response of macroscopic metallic components. However, these models are challenged by major numerical issues including mesh dependency, convergence difficulty, and low accuracy in concentration regions. We make two contributions that collectively aim to address these difficulties. Firstly, we develop a novel adaptive assembly free impl-exp (AAF-IE) temporal integration scheme for nonlinear constitutive models. This scheme prevents the convergence issues that arise when implicit algorithms are employed to model softening. Our AAF-IE scheme autonomously adjusts step sizes to capture intricate history dependent deformations. It also dispenses with reassembling the stiffness matrices amid runtime for elasto-plasticity and damage models which, in turn, dramatically reduces memory footprints. Secondly, we propose an adaptive clustering-based domain decomposition strategy to dramatically reduce the spatial degrees of freedom by agglomerating close-by finite element nodes into a limited number of clusters. Our adaptive clustering scheme has static and dynamic stages that are carried out during offline and online analyses, respectively. The adaptive strategy determines the cluster density based on spatial discontinuity and controls adaptive clusters via field estimations. As demonstrated by numerical experiments the proposed adaptive method strikes a good balance between efficiency and accuracy for fracture simulations. In particular, we use our efficient concurrent multiscale model to quantify the significance of spatially varying microscopic porosity on a macrostructural softening behavior.

Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with various shapes and sizes is still lacking. The main contribution of this work is to address this limitation. Specifically, a novel porosity sensitivity method is proposed, which integrates the merits of topological sensitivity and shape sensitivity. While topological sensitivity approximates the first order change on the quantity of interest when an infinitesimally small spherical pore is inserted into a dense (no pore) structure, shape sensitivity estimates the subsequent change in the quantity when the small pore boundary is continuously perturbed to resemble the geometry reconstructed from tomography characterization data. In this method, an exterior problem is solved to explicitly formulate pore stress and strain fields as functions of shape scaling parameters. By neglecting higher order pore-to-pore interaction terms, the influence of multiple pores can be estimated through a linear approximation. The proposed method is first studied on a benchmark example to establish the impact of different pore parameters on the estimation accuracy. The method is then applied onto case studies where the pore geometry is either from tomography reconstruction or computer-generated representations. Efficiency and accuracy of the method are finally demonstrated using a commercial 3D application. The proposed method can be extended to other manufacturing (e.g., additive manufacturing) induced porosity problems.

Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in high-performance applications is the presence of manufacturing-induced, spatially varying porosity defects. In order to understand the impacts of these defects on the macro-mechanical properties of cast alloys, multiscale simulations are often required. In this paper, we introduce a computationally efficient reduced-order multiscale framework to simulate the behavior of metallic components containing process-induced porosity under irreversible nonlinear deformations. In our approach, we start with a data compression scheme that significantly reduces the number of unknown macroscale and microscale variables by agglomerating close-by finite element nodes into a limited number of clusters. Then, we use deflation methods to project these variables into a lower-dimensional space where the material elastoplastic behaviors are approximated. Finally, we solve for the unknown variables and map them back to the original, high-dimensional space. We call our method deflated clustering analysis and by comparing it to direct numerical simulations we demonstrate that it accurately captures macroscale deformations and microscopic effective responses. To illustrate the effect of microscale pores on the macroscopic response of a cast component, we conduct multi-scale simulations with spatially varying local heterogeneities that are modeled with a microstructure characterization and reconstruction algorithm.

Manufactured metallic components often contain non-uniformly distributed pores of complex morphologies. Since such porosity defects have significant influence on material behaviors and affect the usage in high-performance applications, it is significant to understand the impact of porosity characteristics on the behaviors of components. In this work, a gradient-enhanced porosity defeaturing estimator, which allows for the modeling of pore geometry and spatial distribution, is proposed within a general elastostatic framework. In this approach, the first order shape sensitivity is implemented to account for the change in elastic quantity of interests with respect to variations of pore sizes and shapes, which is then supplemented by a second order shape sensitivity whose mixed partial derivative quantifies the interactions between pores in proximity. The efficacy of the proposed method comes from its posterior manner that it only relies on field solutions of reference models where pores are suppressed. In this context, meshing difficulty and solution convergence issue are avoided, which would otherwise arise in a direct finite element analysis on porous structures. The impact of porosity on structural elastic performance is approximated using a second order Taylor expansion where the topological difference between the porous and reference domains is estimated by topological sensitivity; the field variables on pore boundaries are approximated as explicit functions of design variables using exterior formulations. Numerical results show that the elastic performances of components are influenced by the existence of pores. The pore-to-pore interactions are significant when pores are close by.

Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is hypothesized to lead to new grain boundary phenomena. To explore the relationship between grain boundary structure and chemistry in these materials, hybrid molecular dynamics/Monte Carlo simulations of a faceted {\Sigma}11 <110> tilt boundary, chosen to sample both high- and low-energy boundary configurations, are performed in face-centered cubic CrFeCoNiCu and CrFeCoNi equiatomic alloys. Unexpected enrichment of Fe is discovered in the face-centered cubic regions adjacent to the interface and found to be correlated with a structurally-distinct region of reduced atomic volume. Comparison with the boundary of the same type in monatomic Cu demonstrates that altered near-boundary regions exist in simpler systems as well, with the chemical complexity of the multi-principal element alloys highlighting its existence and importance.