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Along with the desire for developing novel multi-principal element alloys, also known as high-entropy alloys, the concern about their safe application is also increasingly growing. This relates to the alloys’ phase stability, in particular, the control required over unexpected phase decompositions resulting from solute segregation at grain boundaries. Yet, the mechanisms of co-segregation and grain boundary phase decomposition in multi-component alloys are rather challenging to explore. In fact, quantitative investigation of grain boundary behaviors is mostly conducted for binary and a few ternary alloys. In this work, we apply the recently introduced CALPHAD-integrated density-based formalism [RSC Advances 10 (2020) 26728-26741] for considering co-segregation phenomena in alloys with an arbitrary number of components —the term ‘co-segregation’ here refers to co-evolution and any mutual interplay among the solute atoms during their interaction with a grain boundary. Quaternary Fe-Co-Mn-Cr alloy system is studied. We present two major advances beyond previous results: First, a co-segregation-induced multi-component grain boundary spinodal decomposition is quantitatively simulated for the first time. We found that in addition to its low cohesive energy and asymmetrical mixing enthalpy due to magnetic ordering, Mn plays a leading role in triggering interfacial phase decomposition by having a relatively large, concentration-dependent atomic mobility. Second, as an alternative to grain boundary phase diagrams proposed for binary and ternary alloys, we introduce the concept of co-segregation maps for grain boundary segregation screening and design in multi-component alloys. Applying the co-segregation maps, the nonlinear Mn and Cr co-segregation are discussed. Depicted on the alloying composition and phase space, the co-segregation maps enable the required insights to guide a safer, more controlled design of high-entropy alloys.
Grain boundary (GB) chemical and structural variations can significantly influence materials performance. The former is generally ascribed to the structural gradient between the grain and GB. While GB segregation may be accompanied by chemical and structural variations, clear insights about the GB’s thermodynamic phase behaviour upon coupling between its chemistry and structure is lacking. Using the CALPHAD integrated density-based phase field model, we study the co-evolution of GB’s structure and segregation in Fe-Mn alloys. We found that the GB segregation transition is amplified if its structure can respond to chemical variation. Additionally, the coupling between GB structural and segregation evolution was found to enable co-existence of the spinodally formed low- and high-Mn phases within the GB. In the light of atomistic simulations, we expand on investigating the correlation between the parameters that characterise the GB density map with GB properties.
This contribution contains the raw data used to compare experimental results with thermodynamic calculations using the CALPHAD method, which is related to the research article “The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: experimental findings and comparison with calculations using the CALPHAD method” [1] , and therefore this article can be used as a basis for interpreting the data contained therein. The AlMo0.5NbTa0.5TiZr refractory superalloy was characterized in the cast and annealed condition (1400 °C for 24 h) in order to measure grain size and to identify and measure the size and area fraction of the phases present. The raw data of this article include X-ray diffraction (XRD) measurements, microstructural characterization by scanning and transmission electron microscopy (SEM and TEM), and elemental analysis by energy dispersive X-ray spectroscopy (EDX). XRD includes the determination of phases and the lattice parameters (A2, B2, and hexagonal structure). Microstructural analysis by scanning and transmission electron microscopy includes (1) identification of composition, size, and volume fraction of the present phases and (2) determination of grain size. Based on these experimental data, it is possible to identify similarities and discrepancies with the data calculated using the CALPHAD method for the alloy under study in Ref. [1] , which provides the basis for better and more efficient development of reliable databases.
This contribution contains the raw data used to compare experimental results with thermodynamic calculations using the CALPHAD method, which is related to the research article “The AlMo0.5NbTa0.5TiZr refractory high entropy superalloy: experimental findings and comparison with calculations using the CALPHAD method” [1] , and therefore this article can be used as a basis for interpreting the data contained therein. The AlMo0.5NbTa0.5TiZr refractory superalloy was characterized in the cast and annealed condition (1400 °C for 24 h) in order to measure grain size and to identify and measure the size and area fraction of the phases present. The raw data of this article include X-ray diffraction (XRD) measurements, microstructural characterization by scanning and transmission electron microscopy (SEM and TEM), and elemental analysis by energy dispersive X-ray spectroscopy (EDX). XRD includes the determination of phases and the lattice parameters (A2, B2, and hexagonal structure). Microstructural analysis by scanning and transmission electron microscopy includes (1) identification of composition, size, and volume fraction of the present phases and (2) determination of grain size. Based on these experimental data, it is possible to identify similarities and discrepancies with the data calculated using the CALPHAD method for the alloy under study in Ref. [1] , which provides the basis for better and more efficient development of reliable databases.
Experimentally informed multiscale creep modelling of additive manufactured Ni-based superalloys
(2023)
Excellent creep resistance at elevated temperatures, i.e. T / T_m> 0.5, due to γ-γ’ microstructure is one of the main properties of nickel-based superalloys. Due to its great importance for industrial applications, a remarkable amount of research has been devoted to understanding the underlying deformation mechanism in a wide spectrum of temperature and loading conditions. Additive manufactured (AM) nickel-based superalloys while being governed by similar γ-γ’ microstructure, exhibit AM-process specific microstructural characteristics, such as columnar grains, strong crystallographic texture (typically <001> fiber texture parallel to build direction) and compositional inhomogeneity, which in turn leads to anisotropic creep response in both stationary and tertiary phases.
Despite the deep insights achieved recently on the correlation between process parameters and the resulting microstructure, the anisotropic creep behavior and corresponding deformation mechanism of these materials are insufficiently understood so far. One reason for this is the lack of capable material models that can link the microstructure to the mechanical behavior. To overcome this challenge, a multiscale microstructure-based approach has been applied by coupling crystal plasticity (CP) and polycrystal model which enables the inclusion of different deformation mechanisms and microstructural characteristics such as crystallographic texture and grain morphology. The method has been applied to experimental data for AM-manufactured INCONEL-738LC (IN738). The effect of different slip systems, texture, and morphology on creep anisotropy at 850°C has been investigated. Results suggest a strong correlation between superlattice extrinsic stacking fault (SESF) and microtwinning and observed creep anisotropy.
Density-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications to grain boundary and segregation engineering. Notwithstanding their notable progress, further advancements are still warranted in DPF methods. Chief among these are the requirements to resolve its performance constraints associated with solving fourth-order partial differential equations (PDEs) and to enable the DPF methods for simulating moving grain boundaries. Presented in this work is a means by which the aforementioned problems are addressed by expressing the density field of a DPF simulation in terms of a traditional order parameter field. A generic DPF free energy functional is derived and used to carry out a series of equilibrium and dynamic simulations of grain boundaries in order to generate trends such as grain boundary width vs. gradient energy coefficient, grain boundary velocity vs. applied driving force, and spherical grain radius vs. time. These trends are compared with analytical solutions and the behavior of physical grain boundaries in order to ascertain the validity of the coupled DPF model. All tested quantities were found to agree with established theories of grain boundary behavior. In addition, the resulting simulations allow for DPF simulations to be carried out by existing phase-field solvers.
Liquid-metal embrittlement (LME) of galvanized (Zn-coated) advanced high-strength steels is a long-known problem in materials science. Here we reveal the initial microstructural processes underneath the Zn-coating that lead to LME-microcrack initiation in the steel substrate. We track the microstructural evolution during the first tens of milliseconds and find pronounced signatures of Fe-Zn intermetallic precipitation in both ferrite grain boundaries and at internal ferrite-oxide phase boundaries. In concert with novel CALPHAD-integrated density-based thermodynamic modelling, we demonstrate that Zn-rich intermetallic phase-nucleation can occur at markedly low processing temperatures due to a segregation transition. We show that a small Znenrichment caused by Zn bulk-diffusion during the initial temperature rise in a joining process is sufficient to induce the segregation transition and subsequent nucleation of Fe-Zn intermetallic grain-boundary phases, which the experiments link to crack initiation sites. These findings direct focus onto LME-controlling microstructural and thermodynamic phenomena at temperatures below the ductility trough and the austenite formation temperature.
Recent advances in Deep Learning (DL) have significantly impacted the field of materials modelling. DL tools have been recently considered as promising tools to address the complex relationships among processing, microstructure and property of materials. The thermal stability of polycrystalline materials is a highly interesting and complex problem that could be addressed using DL techniques. The Multi-Phase-Field (MPF) method has emerged as a powerful tool for addressing grain growth phenomena from multiple perspectives. Unlike sharp-interface based methods, the MPF approach bypasses the need for detailed information on individual grains. In this work, we use DL to address issues related to MPF simulations of grain growth including numerical efficiency, computing speed, and resource consumption. This presents specific challenges for high-performance computing (HPC) due to the large datasets and complex computations required by both MPF and DL methods. We study various 3D microstructure settings with the goal of accelerating the simulation process while exploring different physical effects. In particular, the impact of grain boundary and triple junction energies on grain growth are to be investigated. The results will be presented in terms of the evolving size and shape distribution of the grains.
Several recent studies have revealed that the phase decomposition in medium- and high-entropy alloys is triggered by solute segregation at grain boundaries. The chemically complex nature of these alloys already clues that such segregation in materials should be something more than the interaction between solutes and grain boundary, but also affected by the solute-solute interactions during the segregation. In fact, experiments indicate the significance of such solute-solute interaction. Yet, the mechanisms of co-segregation in multi-component alloys are rather challenging to explore and rarely studied quantitatively. Recently, a CALPHAD-integrated density-based phase-field model has been proposed for studying grain boundary phenomena. Several applications of this model have shown its expansive capacity for investigating grain boundary segregation and phase behavior. In this talk, the applications of this model to studying co-segregation phenomena and grain boundary phase diagrams in multi-component alloys are presented ––the term ‘co-segregation’ here refers to co-evolution and any mutual interplay among the solutes and grain boundary during the segregation. In particular, the iron-based ternary and quaternary alloys are discussed. I show how a grain boundary may have its own miscibility gap and how this immiscibility can influence the co-segregation behavior. As an alternative to grain boundary phase diagrams, rather suited for binary and ternary alloys, a new concept of co-segregation maps for screening and segregation design in multi-component alloys is presented. Applying the co-segregation maps, the nonlinear Mn and Cr co-segregation in Fe-Co-Mn-Cr is discussed.
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the solid are thought to promote early fracture. However, the potential of balancing between the segregation of cohesion-enhancing interstitial solutes and embrittling elements inducing grain boundary decohesion is not understood. Here, we unveil the mechanisms of how boron segregation mitigates the detrimental effects of the prime embrittler, zinc, in a Σ5 [0 0 1] tilt grain boundary in α −Fe (4 at.% Al). Zinc forms nanoscale segregation patterns inducing structurally and compositionally complex grain boundary states. Ab-initio simulations reveal that boron hinders zinc segregation and compensates for the zinc induced loss in grain boundary cohesion. Our work sheds new light on how interstitial solutes intimately modify grain boundaries, thereby opening pathways to use them as dopants for preventing disastrous material failure.