Accelerating phase-field based predictions via surrogate models trained by machine learning methods.
Abstract not provided.
Dingreville, Remi Philippe Michel↗
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Design and Evaluation of Environmental Barrier Coatings for Protection of Ceramic Matrix Composites in Hydrogen-Based Turbines
This presentation at the 2024 FECM Spring Project Review Meeting summarizes ongoing work at NETL aimed at enabling the use of ceramic matrix composite (CMC) materials in next-generation high-efficiency power generation turbines fueled by hydrogen, natural gas, or other fuels. The work broadly involves three aspects (1) phase-field damage modeling of CMCs and the environmental barrier coatings (EBCs) used to protect them (2) computational design of new and improved EBCs and (3) performance testing of EBCs using a novel gas turbine combustion simulation rig developed at NETL. An overview on current status and next steps for each aspect of the project are presented.
ceramic matrix composite (CMC)↗
The Role of Crystallographic Texture on Plastic Damage and Fracture of Metal: A Coupled Phase Field Damage and Crystal Plasticity Modeling Study
Explore the source record for details and available documents.
Rezwan, Aashique Alam↗
Low-Temperature Crystal Structure and Mean-Field Modeling of Er x Dy 1- x Al 2 Intermetallics
Low-temperature crystal structure of the Er x Dy 1-x Al 2 alloys with x = 0.45, 0.67, 0.90 was examined using temperature-dependent powder X-ray diffraction. The Er-rich sample, Er 0.9 Dy 0.1 Al 2 , exhibits a rhombohedral distortion associated with the magnetic ordering that occurs around 20 K. The rhombohedral distortion is suppressed in Er 0.67 Dy 0.33 Al 2 , while a weak low-temperature tetragonal distortion is observed in Er 0.45 Dy 0.55 Al 2 . The mean-field theory supports the correlation between the type of structural distortion and the variable easy magnetization axis in Er x Dy 1-x Al 2 intermetallics.
36 MATERIALS SCIENCE↗
COMPARISON BETWEEN PHASE FIELD SIMULATIONS AND EXP
In this work, we used the phase field method to si
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Accelerating phase-field based predictions via surrogate models trained by machine learning methods.
Abstract not provided.
Dingreville, Remi Philippe Michel↗
Accelerating phase-field based predictions via surrogate models trained by machine learning methods.
Abstract not provided.
Dingreville, Remi Philippe Michel↗
Frank–Kasper Phases of Diblock Copolymer Melts: Self-Consistent Field Results of Two Commonly Used Models
We constructed phase diagrams of conformationally asymmetric diblock copolymer A-B melts using the polymer self-consistent field (SCF) calculations of both the dissipative particle dynamics chain (DPDC) model (i.e., compressible melts of discrete Gaussian chains with the DPD non-bonded potential) and the “standard” model (i.e., incompressible melts of continuous Gaussian chains with the Dirac δ-function non-bonded potential) in the χN-ε plane, where χN and ε characterize, respectively, the repulsion and conformational asymmetry between the A and B blocks, at the A-block volume fraction f = 0.2 and 0.3. Consistent with previous SCF calculations of the “standard” model, σ and A15 are the only stable Frank–Kasper (FK) phases among the five FK (i.e., σ, A15, C14, C15 and Z) phases considered. The stability of σ and A15 is due to their delicate balance between the energetic and entropic contributions to the Helmholtz free energy per chain of the system, which, within our parameter range, increases in the order of σ/A15, Z, and C14/C15. While in general the SCF phase diagrams of these two models are qualitatively consistent, A15 is not stable for the DPDC model at the copolymer chain length N = 10 and f = 0.3; any differences in the SCF phase diagrams are solely due to the differences between these two models.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Ductile Fracture - Gradient Regularization
Nuclear weapons alteration (ALT) and life extension programs (LEP) are of primary interest to the mission of Sandia National Laboratories. These programs continue to require experimental exploration and computational simulation of ductile failure scenarios to address qualification. Therefore, we invest in generating understanding about ductile failure as demonstrated though experimental procedures and computational simulation of engineering environments. In particular, we study an approach to ductile failure that incorporates the notion of phase-field fracture into our models of inelasticity appropriate for structural alloys. This report covers the formulations of the constitutive model and fracture models used within the phase-field approach and provides some numerical examples highlighting features and the state of the capability.
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
Compositional patterning in irradiated alloys: Effective potentials and effective interfacial energy
Compositional patterning (CP) in binary alloys during energetic particle irradiation is studied using a kinetic model that considers two competing kinetic processes, a thermally activated one promoting macroscopic phase separation (MPS) of the concentration field c(r,t) and a forced one resulting in finite-range random atomic mixing. The forced mixing is modeled by a Gaussian relocation distribution with a characteristic distance R. A series of approximate kinetic models are introduced by expanding the mixing function into a series of n terms, thus replacing the non-local evaluations of the concentration field c(r'-r,t) by local derivatives of c(r,t). This approach makes it possible to obtain exact effective potentials and build steady-state diagrams for each order-n model. Phase field (PF) simulations using these order-n models reveal that near the onset of patterning, phase evolution is accurately described using an order-3 model, which changes smoothly from an extended Cahn-Hilliard free energy in the MPS regime to a one-mode Swift-Hohenberg functional in the CP regime. Deeper into the patterning regime, higher-order models are required to achieve convergence, yielding square-like concentration profiles characteristic of a strong segregation regime. These higher-order effective free energies are analogous to multimodal Swift-Hohenberg functionals. Here, a new definition for the effective interfacial energy is proposed in the CP regime, since the interfacial area is no longer an excess quantity in that regime, precluding the use of the standard thermodynamic definition of interfacial energy.
36 MATERIALS SCIENCE↗
Magnetic field induced phase transitions of the triangular spin model
In this work, motivated by a recent inelastic neutron scattering experiment on YbMgGaO 4 , I study the homogeneous spin model on the triangular lattice using the cluster mean-field theory and exact diagonalization. Phase diagrams with and without magnetic field are computed. The results show that the magnetic field can induce the phase transition from the spin liquid state (or the stripe state) to the 120 ° antiferromagnetic state. These phase transitions are suppressed by the next-nearest-neighbor exchange interaction J 2 / J 1 and vanish as J 2 / J 1 > 0.11 . I analyze a parameter space at J 2 / J 1 = 0.1 , where a field induced phase transition can occur, and find that the deviation of the theoretical spin excitation energy from the experimental data is only about 0.054. These results imply that an effective homogeneous spin model still applies to YbMgGaO 4 .
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A consistent and conservative Phase-Field method for multiphase incompressible flows
In the present study, a consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the consistency of mass and momentum transport are implemented to address the issue of physically coupling the Phase-Field equation, which locates different phases, to the hydrodynamics. These two consistency conditions, as illustrated, provide the “optimal” coupling because (i) the new momentum equation resulting from them is Galilean invariant and implies the kinetic energy conservation, regardless of the details of the Phase-Field equation, and (ii) failures of satisfying the second law of thermodynamics or the consistency of reduction of the multiphase flow model only result from the same failures of the Phase-Field equation but are not due to the new momentum equation. Physical interpretation of the consistency conditions and their formulations are first provided, and general formulations that are obtained from the consistency conditions and independent of the interpretation of the velocity are summarized. Then, the present consistent and conservative multiphase flow model is completed by selecting a reduction consistent Phase-Field equation. Several novel techniques are developed to inherit the physical properties of the multiphase flows after discretization, including the gradient-based phase selection procedure, the momentum conservative method for the surface force, and the general theorems to preserve the consistency conditions on the discrete level. Equipped with those novel techniques, a consistent and conservative scheme for the present multiphase flow model is developed and analyzed. The scheme satisfies the consistency conditions, conserves the mass and momentum, and assures the summation of the volume fractions to be unity, on the fully discrete level and for an arbitrary number of phases. All those properties are numerically validated. Finally, numerical applications demonstrate that the present model and scheme are robust and effective in studying complicated multiphase dynamics, especially for those with large-density ratios.
97 MATHEMATICS AND COMPUTING↗
Multipartite entanglement and quantum phase transitions in the one-, two-, and three-dimensional transverse-field Ising model
In this paper we consider the quantum phase transition in the Ising model in the presence of a transverse field in one, two, and three dimensions from a multipartite entanglement point of view. Using exact numerical solutions, we are able to study such systems up to 25 qubits. The Meyer-Wallach measure of global entanglement is used to study the critical behavior of this model. The transition we consider is between a symmetric Greenberger-Horne-Zeilinger-like state to a paramagnetic product state. We find that global entanglement serves as a good indicator of quantum phase transition with interesting scaling behavior. We use finite-size scaling to extract the critical point as well as some critical exponents for the one- and two-dimensional models. Our results indicate that such multipartite measure of global entanglement shows universal features regardless of dimension d. Our results also provide evidence that multipartite entanglement is better suited for the study of quantum phase transitions than the much-studied bipartite measures.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
An Object-Oriented Finite Element Framework for Multiphysics Phase Field Simulations
The phase field approach is a powerful and popular method for modeling microstructure evolution. In this work, advanced numerical tools are used to create a phase field framework that facilitates rapid model development. This framework, called MARMOT, is based on Idaho National Laboratory's finite element Multiphysics Object-Oriented Simulation Environment. In MARMOT, the system of phase field partial differential equations (PDEs) are solved simultaneously with PDEs describing additional physics, such as solid mechanics and heat conduction, using the Jacobian-Free Newton Krylov Method. An object-oriented architecture is created by taking advantage of commonalities in phase fields models to facilitate development of new models with very little written code. In addition, MARMOT provides access to mesh and time step adaptivity, reducing the cost for performing simulations with large disparities in both spatial and temporal scales. In this work, phase separation simulations are used to show the numerical performance of MARMOT. Deformation-induced grain growth and void growth simulations are included to demonstrate the muliphysics capability.
36 MATERIALS SCIENCE↗
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue
Abstract Modeling of ductile fracture in polycrystalline structures is challenging, since it requires integrated modeling of cracks, crystal plasticity, and grains. Here we extend the typical phase-field framework to the situations with constraints on the order parameters, and formulate two types of phase-field models on ductile fracture. The Type-I model incorporates three sets of order parameters, which describe the distributions of cracks, plastic strain, and grains, respectively. Crystal plasticity is employed within grain interiors accommodated by J 2 plasticity at grain boundaries. The applications of the Type-I model to single crystals and bicrystals demonstrate the influences of grain orientations and grain boundaries on crack growth. In the Type-II model, J 2 plasticity is assumed for the whole system and grain structures are neglected. Taking advantage of the efficiency of the fast Fourier transform, our Type-II model is employed to study low cycle fatigue. Crack closure and striation-like patterning of plastic strain are observed in the simulations. Crack growth rate is analyzed as a function of the J -integral, and the simulated fatigue life as a function of plastic strain agrees with the Coffin–Manson relation without a priori assumption.
36 MATERIALS SCIENCE↗
Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys
Refractory multiprincipal element alloys (MPEAs) are promising material candidates for high-temperature, high-strength applications. However, their deformation mechanisms, particularly at the dislocation scale, are unusual compared to those of conventional alloys, making it challenging to understand the origin of their high strength. Here, using an atomistically informed phase-field dislocation dynamics model, we study transitions in the morphology and critical stresses of long gliding screw dislocations over extended distances in a refractory MPEA. The model MPEA crystal accounts for the atomic-scale fluctuations in chemical composition across the glide planes via spatially correlated lattice energies and for the differences in glide resistances between screw and edge dislocations of unit length. Here, we show that the dislocation moves in a stop-start motion, alternating between wavy morphology in free flight and nearly recovered straight screw orientation in full arrest. The periods of wavy glide are due to variable kink-pair formation and migration rates along the length, where portions with higher rates glide more quickly. The critical stress to initiate motion corresponds to the stress required to form and migrate a kink pair at the weakest region along the length of the dislocation. Heterogeneity in lattice energy leads to variability in the local stress-strain response and to a strain hardening-like response, in which the critical stress to reactivate glide increases with glide distance. Statistical assessment of hundreds of realizations of dislocations indicates that the amount of hardening directly scales with the dispersion in underlying lattice energy.
3-dimensional systems↗
Periodic ordering of clusters and stripes in a two-dimensional lattice model. I. Ground state, mean-field phase diagram and structure of the disordered phases
The short-range attraction and long-range repulsion between nanoparticles or macromolecules can lead to spontaneous pattern formation on solid surfaces, fluid interfaces, or membranes. In order to study the self-assembly in such systems we consider a triangular lattice model with nearest-neighbor attraction and third-neighbor repulsion. At the ground state of the model (T = 0) the lattice is empty for small values of the chemical potential μ, and fully occupied for large μ. For intermediate values of μ periodically distributed clusters, bubbles, or stripes appear if the repulsion is sufficiently strong. At the phase coexistences between the vacuum and the ordered cluster phases and between the cluster and the lamellar (stripe) phases the entropy per site does not vanish. As a consequence of this ground state degeneracy, disordered fluid phases consisting of clusters or stripes are stable, and the surface tension vanishes. For T > 0 we construct the phase diagram in the mean-field approximation and calculate the correlation function in the self-consistent Brazovskii-type field theory.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A phase-field formulation for dynamic cohesive fracture
We extend a phase-field/gradient damage formulation for cohesive fracture to the dynamic case. The model is characterized by a regularized fracture energy that is linear in the damage field, as well as non-polynomial degradation functions. Two categories of degradation functions are examined, and a process to derive a given degradation function based on a local stress-strain response in the cohesive zone is presented. The resulting model is characterized by a linear elastic regime prior to the onset of damage, and controlled strain-softening thereafter. The governing equations are derived according to macro- and microforce balance theories, naturally accounting for the irreversible nature of the fracture process by introducing suitable constraints for the kinetics of the underlying microstructural changes. The model is complemented by an efficient staggered solution scheme based on an augmented Lagrangian method. Numerical examples demonstrate that the proposed model is a robust and effective method for simulating cohesive crack propagation, with particular emphasis on dynamic fracture.
42 ENGINEERING↗