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 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 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 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.

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.

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.

The microstructure that develops during the solidification stage of cast iron largely influences the subsequent solid-state transformations and mechanical properties of the cast components. This article provides a brief introduction of methods that can be used for simulating the solidification microstructure of cast iron. Analytical as well as numerical models describing solidification phenomena at both macroscopic and microscopic scales are presented. The article introduces macroscopic transport equations and presents analytical microscopic models for solidification. These models include the dendrite growth models and the cooperative eutectic growth models. The article provides some solutions using numerical models to simulate the kinetics of microstructure formation in cast iron. It concludes with a discussion on cellular automaton (CA) technique that can handle complex topology changes and reproduce most of the solidification microstructure features observed experimentally.

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.

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 modeling and simulation of diffusion-controlled processes related to both materials processing such as heat treatments, and materials degradation from a practical perspective by using the one-dimensional (1-D) sharp interface approach. It describes various diffusion simulation models, such as one-phase simulations, moving phase-boundary simulations, and dispersed system simulations. The article presents case studies that illustrate some examples where diffusion simulations have been applied to industrial-based problems, with an emphasis on the approaches used and the lessons learned from performing such simulations.

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.

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 is a comprehensive collection of formulas and numerical solutions, addressing many heat-transfer scenarios encountered in welds. It provides detailed explanations and dimensioned drawings in order to discuss the geometry of weld models, transfer of energy and heat in welds, microstructure evaluation, thermal stress analysis, and fluid flow in the weld pool.

This article focuses on the various assumptions involved in the numerical modeling of welds, including the geometry of the welded structure and the weld joint, thermal stress, strain, residual stress, and the microstructure in the heat-affected and fusion zones.

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 focuses on transport phenomena and modeling approaches that are specific to vapor-phase processes (VPP). It discusses the VPP for the synthesis of materials. The article reviews the basic notions of molecular collisions and gas flows, and presents transport equations. It describes the modeling of vapor-surface interactions and kinetics of hetereogeneous processes as well as the modeling and kinetics of homogenous reactions in chemical vapor deposition (CVD). The article provides information on the various stages of developing models for numerical simulation of the transport phenomena in continuous media and transition regime flows of VPP. It explains the methods used for molecular modeling in computational materials science. The article also presents examples that illustrate multiscale simulations of CVD or PVD processes and examples that focus on sputtering deposition and reactive or ion beam etching.

This article focuses on the basic turbulent flow, and the thermal, mass-transfer, and hydrodynamic phenomena for use in modeling physical processes during induction melting. It provides a discussion on transport phenomena equations that includes the approximation of convective terms in the transport equation and computational schemes for the fluid dynamics equation. The aspects of computational algorithms for specific magnetohydrodynamic problems with mutual influence of the magnetic field and melt flow due to the changing shape of the free surface are also considered. The article illustrates the application of the basic equations and approaches formulated for electromagnetic field and melt turbulent flow for the numerical study of an induction crucible furnace.

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.

This article assesses the evolution of martensite modeling in the changing materials engineering environment. It describes the physics of displacive transformations using Ginzburg-Landau theory, microstructure representation, dynamics and simulations, density functional theory, and shuffle transitions. The article reviews the application of the Ginzburg-Landau approach to rigorous solutions for issues in the structure of a martensitic nucleus based on the martensitic nucleation theory. The three basic behavior modes of martensitic growth, such as elastic, elastic/plastic, and fully plastic are discussed. The article also reviews the overall kinetics of martensitic transformations.

This article describes the Schottky defect and the Frenkel defect in oxides. It provides information on the p-type metal-deficit oxides and n-type semiconductor oxides. The article discusses diffusion mechanisms and laws of diffusion proposed by Fick. It explains the oxide texture of amorphous and epitaxy oxide layers and presents equations for various oxidation reaction rates. The article reviews different theories to describe the oxidation mechanism. These include the Cabrera-Mott, Hauffe-IIschner, Grimley-Trapnell, Uhlig, and Wagner theories.