This article outlines several polycrystal formulations commonly applied for the simulation of plastic deformation and the prediction of deformation texture. It discusses the crystals of cubic and hexagonal symmetry that constitute the majority of the metallic aggregates used in technological applications. The article defines the basic kinematic tensors, reports their relations, and presents expressions for calculating the change in crystallographic orientation associated with plastic deformation. It surveys some of the polycrystal models in terms of the relative strength of the homogeneous effective medium (HEM). The article analyzes the anisotropy predictions of rolled face-centered-cubic and body centered-cubic sheets and presents simulations of the axial deformation of hexagonal-close-packed zirconium. The applications of polycrystal constitutive models to the simulation of complex forming operations, through the use of the finite element method, are also presented.

This article describes the fundamental concepts of heat treatment simulation, including the physical events and their interactions, the heat treatment simulation software, and the commonly used simulation strategies. It summarizes material data needed for heat treatment simulations and discusses reliable data sources as well as experimental and computational methods for material data acquisition. The article provides information on the process data needed for accurate heat treatment simulation and the methods for their determination. Methods for validating heat treatment simulations are also discussed with an emphasis on the underlying philosophy for the selection and design of validation tests. The article also discusses the applications, capabilities, and limitations of heat treatment simulations via selected industrial case studies for a better understanding of the effect of microstructure, distortion, residual stress, and cracking in gears, shafts, and bearing rings.

This article examines 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. The 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. There is a well-established array of general and specific computational tools that can be readily applied to modeling casting processes. The article summarizes the key features of the conservation equations in these tools.

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 phase field method and 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.

In order to model macrosegregation, one must consider convection and the partitioning of the segregating elements at the dendritic length scale. This article describes microsegregation with diffusion in the solid. It presents a continuum model of macrosegregation and illustrates the simulation of macrosegregation and microsegregation.

This article summarizes some of the issues and approaches in performing computational analyses of mechanical behavior, distortion, and hot tearing during solidification. It presents the governing equations and describes the methods used to solve them. The article reviews the finite element formulation, multidomain approaches, and arbitrary Lagrangian Eulerian method in solidification modeling. It illustrates the sand casting of braking disks and continuous casting of steel slabs.

Heat treatment simulation helps to predict heat treatment results such as component microstructures, properties, residual stresses, and distortion, and thereby assists in reducing experimental effort in defining heat treatment parameters. This article discusses the modeling and simulation of age hardening as being the most important heat treatment to strengthen aluminum alloys. It provides information on the heat treatment simulation model, the yield strength model based on the responsible strengthening mechanisms, and the flow curve model based on mechanical tests. The article also discusses simulation of the quenching process, and provides examples for aluminum quenching simulation.

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.

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.

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.

Understanding fatigue crack growth is critical for the safe operation of many structural components. This article reviews the standard fracture mechanics and methods to determine the crack growth rate for a material and loading condition experimentally. It also addresses the two most important aspects of crack-growth modeling: loading environment and crack geometry.

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 the analyzing and modeling of stress-strain behavior of polycrystals of pure face-centered cubic (fcc) metals in the range of temperatures and strain rates where diffusion is not important. It presents a phenomenological description of stress-strain behavior and provides information on the physical background, alternative interpretations, and directions of research. The quantitative description of strain hardening of fcc polycrystals is provided. The article also discusses the modeling of stress-strain behavior in body-centered cubic metals, hexagonal metals, stage IV work hardening, and the various classes of single-phase alloys.

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.

The modeling and simulation of texture evolution for titanium alloys is often tightly coupled to microstructure evolution. This article focuses on a number of problems for titanium alloys in which such coupling is critical in the development of quantitative models. It discusses the phase equilibria, crystallography, and deformation behavior of titanium and titanium alloys. The article describes the modeling and simulation of recrystallization and grain growth of single-phase beta and single-phase alpha titanium. The deformation- and transformation-texture evolution of two-phase (alpha/beta) titanium alloys are also discussed.

This article focuses on the concepts involved in heat-transfer modeling, thermomechanical modeling, and microsegregation modeling of hot tearing. It discusses the modeling of solidification defects, namely, inclusion entrapment, segregation, shrinkage cavities, gas porosity, mold-wall erosion, and hot-tear cracks.

This article provides information on the various stages of quenching, sources of distortion, and factors that affect the creation of thermal gradients. It reviews the various determinations of heat-transfer coefficients by the thermal conductivity and diffusivity method, analytical and empirical methods, application of cooling curves, computational fluid dynamics, and the inverse conduction calculation and measurement of parts. Suitable examples are also provided.

Computational fluid dynamics (CFD) is a computationally intensive three-dimensional simulation of thermal fluids systems where non-linear momentum transport plays an important role. This article presents the governing equations of fluid dynamics and an introduction to the CFD techniques. It introduces some common techniques for discretizing the fluid-flow equations and methods for solving the discrete equations. These include finite-difference methods, finite-element methods, spectral methods, and computational particle methods. The article describes the approaches for grid generation with complex geometries. It discusses the four-step procedures used in the CFD process for engineering design: geometry acquisition, grid generation and problem specification, flow solution, and post-processing and synthesis. The article also provides information on the engineering applications of the CFD. It concludes with a discussion on issues and directions for engineering CFD.

Several methods are developed for the numerical solution of partial differential equations, namely, meshed-solution methods such as the finite-element method (FEM), finite-difference method, and boundary-element method; and numerical algorithms consisting of so-called meshed-solution methods. This article introduces the methods of so-called meshed solutions, with an emphasis on the FEM. It presents some basic differential equations that are used to model the responses of structures, components, processes, or systems with emphasis on continuum mechanics. The article provides an outline on the mathematical principles of solving differential equations. It also reviews linear structural problems to illustrate the concept of the FEMs.

This article focuses on approximate closed-form analytical methods, such as slab and upper bound methods, used for forward and inverse design of metal forming problems. Selected examples of application of these methods to metal forming processes are also discussed.