Search Results for phase-field modeling

This article discusses the fundamental aspects of phase-field microstructure modeling. It describes the evolution of microstructure modeling, including nucleation, growth, and coarsening. The article reviews two approaches used in the modeling nucleation of microstructure: the Langevin force approach and explicit nucleation algorithm. Calculation of activation energy and critical nucleus configuration is discussed. The article presents the deterministic phase-field kinetic equations for modeling growth and coarsening of microstructure. It also describes the material-specific model inputs, chemical free energy and kinetic coefficients, for phase-field microstructure modeling. The article provides four examples that illustrate some aspects of phase-field modeling.

This article describes the integration of thermodynamic modeling, mobility database, and phase-transformation crystallography into phase-field modeling and its combination with transformation texture modeling to predict phase equilibrium, phase transformation, microstructure evolution, and transformation texture development during heat treatment of multicomponent alpha/beta and beta titanium alloys. It includes quantitative description of Burgers orientation relationship and path, discussion of lattice correspondence between the alpha and beta phases, and determination of the total number of Burgers correspondence variants and orientation variants. The article also includes calculation of the transformation strain with contributions from defect structures developed at alpha/beta interfaces as a precipitates grow in size. In the CALculation of PHAse Diagram (CALPHAD) framework, the Gibbs free energies and atomic mobilities are established as functions of temperature, pressure, and composition and serve directly as key inputs of any microstructure modeling. The article presents examples of the integrated computation tool set in simulating microstructural evolution.

Computational modeling assists in addressing the issues of solid/liquid interface dynamics at the microlevel. It also helps to visualize the grain length scale, fraction of phases, or even microstructure transitions through microstructure maps. This article provides a detailed account of the general capabilities of the various models that can generate microstructure maps and thus transform the computer into a dynamic microscope. These include standard transport models, phase-field models, Monte Carlo models, and cellular automaton models.

This article reviews the characterization methods for producing 3-D microstructural data sets. The methods include serial sectioning by mechanical material removal method and focused ion beam tomography method. The article describes how these data sets are used in realistic 3-D simulations of microstructural evolution during materials processing and materials response. It also explains how the 3-D experimental data are actually input and used in the simulations using phase-field modeling and finite-element modeling.

Modeling of structure formation in casting of alloys involves several length scales, ranging from the atomic level to macroscopic scale. Intermediate length scales are used to define the microstructure of the growing phases and the grain structure. This article discusses the principles and applications of the phase field method and the cellular automaton method for modeling the direct evolution of structure at the intermediate length scales, where transport phenomena govern the spatial and temporal evolution of the structure that involves nucleation and growth.

This article focuses on the industrial applications of phase diagrams. It presents examples to illustrate how a multicomponent phase diagram calculation can be readily useful for industrial applications. The article demonstrates how the integration of a phase diagram calculation with kinetic and microstructural evolution models greatly enhances the power of the CALPHAD approach in materials design and processing development. It also discusses the limitations of the CALPHAD approach.

This article focuses on the intermediate length scales, where transport phenomena govern the spatial and temporal evolution of a structure. It presents the cellular automaton (CA) and phase field (PF) methods that represent the state of the art for modeling macrostructure and microstructure. The article describes the principles of the PF method and provides information on the applications of the PF method. The CA model is introduced as a computationally efficient method to predict grain structures in castings using the mesoscopic scale of individual grains. The article discusses the coupling of the CA to macroscopic calculation of heat, flow, and mass transfers in castings and applications to realistic casting conditions.

This article reviews the topic of computational thermodynamics and introduces the calculation of solidification paths for casting alloys. It discusses the calculation of thermophysical properties and the fundamentals of the modeling of solidification processes. The article describes several commonly used microstructure simulation methods and presents ductile iron casting as an example to demonstrate the ability of microstructure simulation. The predictions for the major defects of casting, such as porosity, hot tearing, and macrosegregation, are highlighted. Finally, several industry applications are presented.

This article focuses on the modeling of microstructure evolution during thermomechanical processing in the two-phase field for alpha/beta and beta titanium alloys. It also discusses the mechanisms of spheroidization, the coarsening, particle growth, and phase decomposition in titanium alloys, with their corresponding equations.

This article reviews the various aspects of the simulation of solidification microstructures and grain textures. It describes the grain structures and morphology of dendrites or eutectics that compose the internal structure of the grains. A particular emphasis has been put on the simulation of defects related to grain textures and microstructures. The article provides information on the application of the most important simulation approaches and the status of numerical simulation.

A computational tool would require the contribution of the strengthening mechanisms of metallic material to be predicted and then summed in an appropriate way to derive an estimate of the tensile properties. This article focuses on the modeling of deformation mechanisms pertinent to structural materials, namely, solid-solution strengthening, age/precipitation hardening, dispersion strengthening, grain size reduction, strengthening from cold work, and strengthening from interfaces. It explains the application of predictive models in the atomistic modeling of dislocation structures and cast aluminum property prediction. The article concludes with information on the use of rules-based approaches and data-mining techniques for quantitative predictions of tensile properties.

This article provides a brief historical perspective, a classification of metallurgical processes, basic model development efforts, and an overview of the potential future directions for the modeling of metals processing. It describes the classification of material behavior models, which can be grouped broadly into three classes: statistical, phenomenological, and mechanistic models. The article also presents an overview of the potential directions for the modeling of metals processing.

This article describes the results obtained by Volmer, Weber, Farkas, Becker, and Doring, which constitute the classical nucleation theory. These results are the predictions of the precipitate size distribution, steady-state nucleation rate, and incubation time. The article reviews a nucleating system as a homogeneous phase using the classical nucleation theory, along with heterophase fluctuations that led to the formation of precipitates. It discusses the gas cluster dynamics using the kinetic approach to describe nucleation. The article presents key parameters, such as cluster condensation and evaporation rates, to describe the time evolution of the system. The predictions and extensions of the classical nucleation theory are discussed. The article also provides the limitations of classical nucleation theories in cluster dynamics.

This article discusses the three different modeling approaches for grain structures formed during solidification of metallic alloys: direct modeling of dendritic structure, direct modeling of grain structure, and indirect modeling of grain structure. The main construction bases, the scale at which it applies, and the mathematical background are presented for each modeling approach. The article concludes with a table that presents a comparison of the main inputs/outputs, approximations, numerical methods, kinetics laws, and applications for the three approaches to modeling of dendritic grain solidification.

Spinodal transformation is a phase-separation reaction that occurs from kinetic behavior. This article discusses the theory of spinodal decomposition, and outlines the methods used in the characterization of spinodal structures in metal matrices.

This article examines the critical features of four key areas of modeling transport phenomena associated with casting processes. These include heat and species transport in a metal alloy, flow of the liquid metal, tracking of the free metal-gas surface, and inducement of metal flow via electromagnetic fields. Conservation equations that represent important physical phenomena during casting processes are presented. The article provides a discussion on how the physical phenomena can be solved. It provides information on a well-established array of general and specific computational tools that can be readily applied to modeling casting processes. The article also summarizes the key features of the conservation equations in these tools.

Self-consistent models are a particular class of models in continuum micromechanics, that is, the field concerned with making predictions of the properties and evolution of aggregates whose single-crystal deformation behavior is known. This article provides information on the measurement and representation of textures as well as prediction of texture evolution in single-phase materials and two-phase aggregates.