arXiv subjects

Yangyiwei Yang

Publications and source records attributed to Yangyiwei Yang.

18 recordsLinked to original sources

arXiv2026

Phase-field investigation of non-isothermal solidification coupled with melt flow dynamics

Solidification, coupled with melt flow, plays a critical role in determining the microstructure and properties of materials in several manufacturing processes. Phase-field models coupled with the Navier-Stokes equations are widely used to model and simulate these dynamics. However, most existing models neglect essential thermodynamic couplings, particularly the capillary (Korteweg) stress in the momentum equation. This stress, which arises from the coupling between the phase field and the melt flow, accounts for thermal capillary effects during non-isothermal solidification. Neglecting it leads to models inconsistent with non-equilibrium thermodynamics and incapable of capturing capillarity-driven melt flow. In this work, we present a thermodynamically consistent, non-isothermal phase-field model for solidification coupled with melt flow, incorporating cross-coupling terms and explicitly including the Korteweg stress in the momentum equation. Model validation is performed for solidification-only cases, followed by simulations of dendritic growth under melt flow. The results show that thermal capillary effects induce flow near the interface, influencing dendrite tip velocity and morphology. Simulations under forced convection further demonstrate asymmetric dendrite growth due to the imposed flow field. Additionally, we numerically demonstrate the influence of viscosity interpolation schemes on enforcing the no-slip boundary condition in phase-field models with melt flow.

physics.flu-dyn↗

arXiv2026

Thermal and Microstructural Simulations of Photonic Sintering of Oxide Ceramics: A Two-Scale Scheme

Photonic sintering (PS) offers an ultra-fast, contact-free alternative to conventional sintering and has demonstrated its potential for enhancing the sinterability of acceptor-doped barium zirconate (BZY) ceramics. However, a central challenge in the PS process lies in achieving precise control over thermal self-stabilization in the presence of complex microstructural effects arising from photonic-ray--induced thermal profiles. To elucidate the interplay among thermal fields, microstructural evolution, and PS process parameters, this study establishes a two-scale, non-isothermal simulation framework. The framework integrates macroscopic heat-transfer simulations, incorporating effective heat conduction and photonic-ray--induced volumetric heating in the porous media, with microscopic non-isothermal phase-field sintering simulations that resolve microstructure evolution under local thermal profile. Scale bridging is achieved through a temperature field transferring and mapping that satisfies Hill-Mandel condition between the macroscopic and microscopic simulations, while maintaining synchronization between their asynchronous time-stepping schemes. After calibrating model parameters against experimental measurements, the framework successfully reproduces the experimentally observed porosity inhomogeneity along the sample depth. The influence of enhanced localized mass transport is further examined through a parametric investigation of surface and grain boundary diffusivities. Overall, the proposed framework demonstrates its feasibility and physical interpretability in establishing process-microstructure relationships for the scalable fabrication of high-performance protonic ceramics.

cond-mat.mtrl-sci↗

arXiv2025

Direct observation of nanoscale pinning centers in Ce(Co0.8Cu0.2)5.4 permanent magnets

Permanent magnets containing rare earth elements are essential components for the electrification of society. Ce(Co1-xCux)5 permanent magnets are a model system known for their substantial coercivity, yet the underlying mechanism remains unclear. Here, we investigate Ce(Co0.8Cu0.2)5.4 magnets with a coercivity of ~1 T. Using transmission electron microscopy (TEM) and atom probe tomography (APT), we identify a nanoscale cellular structure formed by spinodal decomposition. Cu-poor cylindrical cells (~5-10 nm in diameter, ~20 nm long) have a disordered CeCo5-type structure and a composition Ce(Co0.9Cu0.1)5.3. Cu-rich cell boundaries are ~ 5 nm thick and exhibit a modified CeCo5 structure, with Cu ordered on the Co sites and a composition Ce(Co0.7Cu0.3)5.0. Micromagnetic simulations demonstrate that the intrinsic Cu concentration gradients up to 12 at.% Cu/nm lead to a spatial variation in magnetocrystalline anisotropy and domain wall energy, resulting in effective pinning and high coercivity. Compared to Sm2Co17-type magnets, Ce(Co0.8Cu0.2)5.4 displays a finer-scale variation of conventional pinning with lower structural and chemical contrast in its underlying nanostructure. The identification of nanoscale chemical segregation in nearly single-phase Ce(Co0.8Cu0.2)5.4 magnets provides a microstructural basis for the long-standing phenomenon of "giant intrinsic magnetic hardness" in systems such as SmCo5-xMx, highlighting avenues for designing rare-earth-lean permanent magnets via controlled nanoscale segregation.

cond-mat.mtrl-sci↗

arXiv2025

Multiphysics simulations of microstructure influence on hysteresis and eddy current losses of electrical steel

Improving efficiency of electrical machines requires fundamental knowledge on the mechanisms behind magnetic and eddy current losses of the magnetic core materials, with Fe-Si alloy as a prototype. These losses are intrinsically influenced by the microstructure of the materials. This necessitates physics-based, microstructure-informed multiscale simulations. In the present paper, we utilised micromagnetic simulations and computational homogenization methods to calculate the effective hysteresis and effective conductivities of Fe-Si electrical steels. To demonstrate the methodology, binder-jet printed electrical steel material samples with different microstructure were investigated. The microstructure samples were digitized based on both the descriptor-based synthetic reconstruction and SEM-image-based digitization. More samples were generated with varying microstructure features such as grain size and grain boundary phases. The micromagnetic simulations were then performed to investigate the magnetic hysteresis and hysteresis loss. The eddy current loss was also evaluated by using the effective conductivity through computational homogenization. By performing parameter research on a series of synthetic microstructures, effects of average grain size and grain boundary (GB) phase thickness on the hysteresis loss and eddy current loss were unveiled. An average grain size around 120 \si{\micro m} has the lowest hysteresis loss, although the eddy current loss increases with the grain size. Increasing GB-phase thickness helps reduce both losses. Results indicate the potential to decrease loss of magnetic core materials by microstructure optimization.

cond-mat.mtrl-sci↗

arXiv2024

Coercivity influence of nanostructure in SmCo-1:7 magnets: Machine learning of high-throughput micromagnetic data

As a pinning-controlled permanent magnet, tailoring the cellular nanostructure of samarium-cobalt-based 1:7-type (SmCo-1:7) magnets remains crucial for improving magnetic performance. Jointing forward and inverse machine learning models with the high-throughput micromagnetic simulations (42,300 runs), we identify the nanostructural and magnetic features that are most effective for coercivity, combining both nucleation and pinning mechanisms. Sensitivity analyses reveal that the 1:5-phase enhances coercivity by providing high anisotropy, and the Z-phase strengthens pinning through fluctuations in domain wall energy. Cu additions in the 1:5-phase significantly reduce coercivity, while Fe substitutions in the 2:17-phase modestly reduce coercivity but improve pinning locally and increase saturation magnetization. Among all examined features, magnetocrystalline misorientation emerges as the dominant factor. Finally, the framework enables the inverse design of nanostructures with prescribed coercivity, demonstrating a computationally cost-effective toolkit for guiding the performance tailoring of SmCo-1:7 magnets.

cond-mat.mtrl-sci↗

arXiv2024

ML-extendable framework for multiphysics-multiscale simulation workflow and data management using Kadi4Mat

As material modeling and simulation has become vital for modern materials science, research data with distinctive physical principles and extensive volume are generally required for full elucidation of the material behavior across all relevant scales. Effective workflow and data management, with corresponding metadata descriptions, helps leverage the full potential of data-driven analyses for computer-aided material design. In this work, we propose a research workflow and data management (RWDM) framework to manage complex workflows and resulting research (meta)data, while following FAIR principles. Multiphysics multiscale simulations for additive manufacturing investigations are treated as showcase and implemented on Kadi4Mat: an open source research data infrastructure. The input and output data of the simulations, together with the associated setups and scripts realizing the simulation workflow, are curated in corresponding standardized Kadi4Mat records with extendibility for further research and data-driven analyses. These records are interlinked to indicate information flow and form an ontology based knowledge graph. Automation scheme for performing high-throughput simulation and post-processing integrated with the proposed RWDM framework is also presented.

cond-mat.mtrl-sci↗

arXiv2024

What can machine learning help with microstructure-informed materials modeling and design?

Machine learning techniques have been widely employed as effective tools in addressing various engineering challenges in recent years, particularly for the challenging task of microstructure-informed materials modeling. This work provides a comprehensive review of the current machine learning-assisted and data-driven advancements in this field, including microstructure characterization and reconstruction, multiscale simulation, correlations among process, microstructure, and properties, as well as microstructure optimization and inverse design. It outlines the achievements of existing research through best practices and suggests potential avenues for future investigations. Moreover, it prepares the readers with educative instructions of basic knowledge and an overview on machine learning, microstructure descriptors and machine learning-assisted material modeling, lowering the interdisciplinary hurdles. It should help to stimulate and attract more research attention to the rapidly growing field of machine learning-based modeling and design of microstructured materials.

cond-mat.mtrl-sci↗

arXiv2023

Variational approximation for a non-isothermal coupled phase-field system: Structure-preservation & Nonlinear stability

A Cahn-Hilliard-Allen-Cahn phase-field model coupled with a heat transfer equation, particularly with full non-diagonal mobility matrices, is studied. After reformulating the problem w.r.t. the inverse of temperature, we proposed and analysed a structure-preserving approximation for the semi-discretisation in space and then a fully discrete approximation using conforming finite elements and time-stepping methods. We prove structure-preserving property and discrete stability using relative entropy methods for the semi-discrete and fully discrete case. The theoretical results are illustrated by numerical experiments.

math.NA↗

arXiv2023

Elasto-plastic residual stress analysis of selective laser sintered porous materials based on 3D-multilayer thermo-structural phase-field simulations

Residual stress and plastic strain in additive manufactured materials can exhibit significant microscopic variation at the powder scale, profoundly influencing the overall properties of printed components. This variation depends on processing parameters and stems from multiple factors, including differences in powder bed morphology, non-uniform thermo-structural profiles, and inter-layer fusion. In this research, we propose a powder-resolved multilayer multiphysics simulation scheme tailored for porous materials through the process of selective laser sintering. This approach seamlessly integrates finite element method (FEM)-based non-isothermal phase-field simulation with thermo-elasto-plastic simulation, incorporating temperature- and phase-dependent material properties. The outcome of this investigation includes a detailed depiction of the mesoscopic evolution of stress and plastic strain within a transient thermo-microstructure, evaluated across a spectrum of beam power and scan speed parameters. Simulation results further reveal the underlying mechanisms. For instance, stress concentration primarily occurs at the necking region of partially melted particles and the junctions between different layers, resulting in the accumulation of plastic strain and residual stress, ultimately leading to structural distortion in the materials. Based on the simulation data, phenomenological relation regarding porosity/densification control by the beam energy input was examined along with the comparison to experimental results. Regression models were also proposed to describe the dependency of the residual stress and the plastic strain on the beam energy input.

cond-mat.mtrl-sci↗

arXiv2023

Influence of amorphous phase on coercivity in SmCo5-Cu nanocomposites

Severe plastic deformation of powder blends consisting of SmCo5-Cu results in magnetically hardened nanocomposite bulk materials. The microstructure is continuously refined with increasing torsional deformation, yet, coercivity saturates at a certain level of strain. Transmission electron microscopy (TEM) investigation of the microstructure reveals a partial amorphization of the SmCo5 phase due to high-pressure torsion by 20 applied rotations. In this amorphous matrix nanocrystals are embedded. The effect of these experimentally observed microstructural features on the magnetic properties are investigated by micromagnetic simulations, which show that an increasing volume fraction of nanocrystals is beneficial for higher coercivities. For a fixed volume fraction of nanocrystals the simulations reveal an increasing coercivity with decreasing the size of the nanocrystals due to increasing number of interfaces acting as pinning sites. Furthermore, our micromagnetic simulations disclose the mechanisms of the saturation and decline of magnetic hardening due to the strain induced by high-pressure torsion. The calculated coercivity fits very well to the experimentally observed coercivity of Hc=1.34 T. The knowledge can also be used to develop and provide optimization strategies from the microstructure perspective.

cond-mat.mtrl-sci↗

arXiv2023

Identifying grain boundary and intragranular pinning centres in Sm2(Co,Fe,Cu,Zr)17 permanent magnets to guide performance optimisation

Permanent magnets draw their properties from a complex interplay of chemical composition and phase, each with their associated intrinsic magnetic properties. Gaining an understanding of these interactions is the key to deciphering the origins of a permanent magnets' magnetic performance and facilitate the engineering of much improved-performing magnets. Here, we use advanced multiscale microscopy and microanalysis on a bulk Sm2(Co,Fe,Cu,Zr)17 pinning-type high-performance magnet with outstanding thermal and chemical stability. Comparison of the microstructure in regions of different composition, we demonstrate that the pinning of magnetic domains, imaged by nanoscale magnetic induction mapping, is controlled by the composition and atomic arrangement of copper. This is confirmed by micromagnetic simulations. Contrary to the belief that grain boundaries are "weak links" in magnetic materials, we demonstrate grain boundaries undergo magnetization reversal at relatively low fields (0.1-0.3 T), but this remains confined to these regions and does not significantly impact the magnet's coercivity. Our results showcase that it is the optimal microstructure within the grain itself that is crucial for achieving the desired magnetic properties.

cond-mat.mtrl-sci↗

arXiv2023

Micromagnetics and Multiscale Hysteresis Simulations of Permanent Magnets

Confronting the unveiled sophisticated multiscale structural and physical characteristics of hysteresis simulation of permanent magnets, notably samarium-cobalt (Sm-Co) alloy, a novel scheme is proposed linking physics-based micromagnetics on the nanostructure level and magnetostatic homogenization on the mesoscale polycrystal level. Thereby the micromagnetics-informed surrogate hysteron is the key to bridge the scales of nanostructure and polycrystal structure. This hysteron can readily emulate the local magnetization reversal with the nanoscale mechanisms considered, such as nucleation of domains, and domain wall migration and pinning. The overall hysteresis, based on a sintered Sm-Co polycrystal, considering both mesoscale and nanoscale characteristics, is simulated and discussed.

cond-mat.mtrl-sci↗

arXiv2023

Tailoring magnetic hysteresis of Fe-Ni permalloy by additive manufacturing: Multiphysics-multiscale simulations of process-property relationships

Designing the microstructure of Fe-Ni permalloy by additive manufacturing (AM) opens new avenues to tailor the materials' magnetic properties. Yet, AM-produced parts suffer from spatially inhomogeneous thermal-mechanical and magnetic responses, which are less investigated in terms of process simulation and modeling schemes. Here we present a powder-resolved multiphysics-multiscale simulation scheme for describing magnetic hysteresis in materials produced via AM. The underlying physical processes are explicitly considered, including the coupled thermal-structural evolution, chemical order-disorder transitions, and associated thermo-elasto-plastic behaviors. The residual stress is identified as the key thread in connecting the physical processes and in-process phenomena across scales. By employing this scheme, we investigate the dependence of the fusion zone size, the residual stress and plastic strain, and the magnetic hysteresis of AM-produced Fe21.5Ni78.5 permalloy on beam power and scan speed. Simulation results also suggest a phenomenological relation between magnetic coercivity and average residual stress, which can guide the magnetic hysteresis design of soft magnetic materials by choosing appropriate AM-process parameters.

cond-mat.mtrl-sci↗

arXiv2022

On existence, uniqueness and stability of solutions to Cahn-Hilliard/Allen-Cahn systems with cross-kinetic coupling

A system of phase-field equations with strong-coupling through state and gradient dependent non-diagonal mobility matrices is studied. Existence of weak solutions is established by the Galerkin approximation and a-priori estimates in strong norms. Relative energy estimates are used to derive a general nonlinear stability estimate. As a consequence, a weak-strong uniqueness principle is obtained and stability with respect to model parameters is investigated.

math.AP↗

arXiv2022

Variational quantitative phase-field modeling of nonisothermal sintering process

In this work, we present a variational and quantitative phase-field model for non-isothermal sintering processes. The model is derived via an extended non-diagonal phase-field model. The model evolution equations have naturally cross-coupling terms between the conserved kinetics (i.e., mass and thermal transfer) and the non-conserved one (grain growth). These terms are shown via asymptotic analysis to be instrumental in ensuring the elimination of interface artefacts, while also examined to not modify the thermodynamic equilibrium condition (characterized by dihedral angle). Moreover, we demonstrate that the trapping effects and existence of surface diffusion in conservation laws are direction-dependent. An anisotropic interpolation scheme of the kinetic mobilities which differentiates the normal and the tangential directions along the interface is discussed. Numerically, we demonstrate the importance of the cross-couplings and the anisotropic interpolation via presenting thermal-microstructural evolutions.

cond-mat.mtrl-sci↗

arXiv2022

A thermo-mechanical phase-field fracture model: application to hot cracking simulations in additive manufacturing

Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is challenging. In this work, we propose a thermo-mechanical phase-field fracture model, which is based on a thermodynamically consistent derivation. The influence of different coupling terms such as damage-informed thermomechanics and heat conduction and temperature-dependent fracture properties, as well as different phase-field fracture formulations, are discussed. Finally, the model is implemented in the finite element method and applied to simulate the hot cracking in additive manufacturing. Thereby not only the thermal strain but also the solidification shrinkage are considered. As for thermal history, various predicted thermal profiles, including analytical solution and numerical thermal temperature profile around the melting pool, are regarded, whereas the latter includes the influence of different process parameters. The studies reveal that the solidification shrinkage strain takes a dominant role in the formation of the circumferential crack, while the temperature gradient is mostly responsible for the central crack. Process parameter study demonstrates further that a higher laser power and slower scanning speed are favorable for keyhole mode hot cracking while a lower laser power and quicker scanning speed tend to form the conduction mode cracking. The numerical predictions of the hot cracking patterns are in good agreement with similar experimental observations, showing the capability of the model for further studies.

cond-mat.mtrl-sci↗

arXiv2019

Three-dimensional non-isothermal phase-field modeling of microstructure evolution during selective laser sintering

Predicting the microstructure during selective laser sintering (SLS) is of great interests, which can compliment the current time and cost expensive trial-and-error principle with an efficient computational design tool. However, it still remains a great challenge to simulate the microstructure evolution during SLS due to the complex underlying physical phenomena. In this work, we present a three-dimensional finite element phase-field simulation of the SLS single scan, and revealed the process-microstructure relation. We use a thermodynamically consistent non-isothermal phase-field model including various physics (i.e. partial melting, pore structure evolution, diffusion, grain boundary migration, and coupled heat transfer), and interaction of powder bed and laser power absorption. The initial powder bed is generated by the discrete element method. Moreover, we present in the manuscript a novel algorithm analogy to minimum coloring problem and managed to simulate a system of 200 grains with grain tracking using as low as 8 non-conserved order parameters. The developed model is shown to capture interesting phenomena which are not accessible to the conventional isothermal model. Specifically, applying the model to SLS of the stainless steel 316L powder, we identify the influences of laser power and scanning speed on microstructural indicators, including the porosity, surface morphology, temperature profile, grain geometry, and densification. We further validate the first-order kinetics during the porosity evolution, and demonstrate the applicability of the developed model in predicting the linkage of densification factor to the specific energy input during SLS.

cond-mat.mtrl-sci↗

arXiv2018

Phase-field modeling of non-isothermal grain coalescence in the unconventional sintering techniques

A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark plasma sintering, field-assisted sintering, and selective laser sintering, where non-equilibrium and high temperature gradient exist. In the model, order parameters are adopted to represent the bulk and atmosphere/pore region, as well as the crystallographic orientations. Based on the entropy analysis, the temperature-dependent free energy density is developed, which includes contributions from the internal energy (induced by the change of temperature and order parameters) and the order parameter related configurational entropy. The temperature-dependent model parameters are determined by using the experimental data of surface and grain boundary energies and interface width. From laws of thermodynamics, the kinetics for the order parameters and the order-parameter-coupled heat transfer are derived. The model is numerically implemented by the finite element method. Grain coalescence from two identical particles shows that non-isothermal condition leads to the unsymmetric morphology and curved grain boundary due to the gradients of on-site surface and grain-boundary energies induced by the local temperature inhomogeneity. More simulations on the non-isothermal grain coalescence from two non-identical and multiple particles present the temporal evolution of grain shrinkage/growth, neck growth, and porosity, demonstrating the capability and versatility of the model. It is anticipated that the work could provide a contribution to the research community of unconventional sintering techniques that can be used to model the non-isothermal related microstructural features.

cond-mat.mtrl-sci↗