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.

A phase diagram is a graphical representation of the phase equilibria of materials in terms of temperature, composition, and pressure. This article provides an overview on the background of phase diagram calculation software. It presents an algorithm to calculate binary stable phase equilibria. The article summarizes a rapid method to obtain a thermodynamic description of a multicomponent system. It also provides information on thermodynamically calculated phase diagrams.

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 presents the background to the CALculation of PHAse Diagrams (CALPHAD) method, explaining how it works, and how it can be applied in industrial practice. The extension of CALPHAD methods as a core basis for the modeling of generalized material properties is explored. It informs that one of the aims of CALPHAD methods has been to calculate phase equilibria in the complex, multicomponent alloys that are used regularly by industry. The article discusses the application of CALPHAD calculations to industrial alloys. Modeling of general material properties, such as thermophysical and physical properties, temperature- and strain-rate-dependent mechanical properties, properties for use in the modeling of quench distortion, and properties for use in solidification modeling, is also reviewed. The article also describes the linking of thermodynamic, kinetic, and material property models.

Homogenization heat treatment can be useful for improving the performance and life of an alloy while in service or for improving the processability during fabrication and hot working. This article describes the identification of incipient melt point, slowest-diffusing elements, and microstructural scale for homogenization of metal alloys. It also discusses the CALPHAD software to optimize the homogenization heat treatment and the Scheil module of the commercial thermodynamic modeling software.

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 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 provides guidelines for the assessment of model quality in materials science and engineering. It discusses the fundamentals of model quality assessment and the calibration of mechanistic material models. The article reviews the considerations for the model verification during software implementation planning to identify suitable programs, software components, and programming languages. It describes the validity tests used in model validation, including boundary-value tests, degenerate problem tests, sensitivity tests, and benchmarking. The article also presents an example of model calibration, verification, and validation for the prediction of martensite start temperature of steels.

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.

Diffusion is the process by which molecules, atoms, ions, point defects, or other particle types migrate from a region of higher concentration to one of lower concentration. This article focuses on the diffusivity data and modeling of lattice diffusion in solid-state materials, presenting their diffusion equations. It discusses different methods for evaluating the diffusivity of a material, including the measurement of diffusion coefficients, composition profiles, and layer growth widths. The article reviews the various types of direct and indirect diffusion experiments to extract tracer, intrinsic, and chemical diffusivities. It provides information on the applications of single-phase and multiphase diffusion.

Additive manufacturing (AM) has gained increased significance and has been adopted across many industries for various applications. Specific net-shape AM fabrication methods, such as laser powder-bed fusion (LPBF), have matured significantly, leading to aerospace sector R&D focused on the feasibility of using flagship alloys to manufacture complex components. This article presents one example of an aluminum alloy design tailored for laser powder-bed fusion AM. It discusses the integrated computational materials engineering design approach. The article also presents the design for high-strength, high-temperature aluminum alloys.

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.

Integrated computational materials engineering refers to the use of computer simulations that integrate mathematical models of complex metallurgical processes with computer models used in component and process design. This article outlines an example of a computer-aided engineering tool, such as virtual aluminum castings (VAC), developed and implemented for quickly developing durable cast aluminum power train components. It describes the procedures for the model development of the VAC system. These procedures include linking the manufacturing process to microstructure, linking microstructures to mechanical properties, linking material properties to performance prediction, and model validation and integration into the engineering process. The article discusses the benefits of the VAC system in process selection, process optimization, and improving the component design criteria.

Additive manufacturing (AM) provides exceptional design flexibility, enabling the manufacture of parts with shapes and functions not viable with traditional manufacturing processes. The two paradigms aiming to leverage computational methods to design AM parts imbuing the design-for-additive-manufacturing (DFAM) principles are design optimization (DO) and simulation-driven design (SDD). In line with the adoption of AM processes by industry and extensive research efforts in the research community, this article focuses on powder-bed fusion for metal AM and material extrusion for polymer AM. It includes detailed sections on SDD and DO as well as three case studies on the adoption of SDD, DO, and artificial-intelligence-based DFAM in real-life engineering applications, highlighting the benefits of these methods for the wider adoption of AM in the manufacturing industry.

The control of the solidification process of cast iron requires understanding and control of the thermodynamics of the liquid and solid phases and of the kinetics of their solidification, including nucleation and growth. This article addresses issues that allow for the determination of probability of formation and relative stability of various phases. These include the influence of temperature and composition on solubility of various elements in iron-base alloys; calculation of solubility lines, relevant to the construction of phase diagrams; and calculation of activity of various components. It discusses the role of alloying elements in terms of their influence on the activity of carbon, which provides information on the stability of the main carbon-rich phases of iron-carbon alloys, that is, graphite and cementite. The article reviews the carbon solubility in multicomponent systems, along with saturation degree and carbon equivalent.

Electronic structure methods based on the density functional theory (DFT) are used as a powerful tool for assessing the mechanical thermodynamic and defect properties of metal alloys. This article presents the origins of the electronic structure methods and their strengths and limitations. It describes the basic procedures for calculating essential structural properties in metal alloys. The article reviews the approximations and computational details of the pseudopotential plane wave methods used in metal systems. It provides information on the applications of DFT methods in metal alloy systems. The article discusses the calculations of a variety of structural, thermodynamic, and defect properties, with particular emphasis on structural metal alloys and their derivatives.

This article demonstrates the depth and breadth of commercial and third-party software packages available to simulate metals processes. It provides a representation of the spectrum of applications from simulation of atomic-level effects to manufacturing optimization. The article tabulates the software name, function or process applications, vendor or developer, and website information.

This article explores the potential of through-process simulations of the development of microstructure, texture, and resulting properties during the thermomechanical processing of Al-Mn-Mg alloys, starting from the as-cast ingot to final-gage sheet. It provides an introduction of the thermomechanical production of aluminum sheet and, in particular, highlights the main effects governing the evolution of microstructure and texture. The simulation tools used to model the evolution of microchemistry, microstructure, and texture upon deformation and recrystallization of aluminum alloys are described. The article discusses the recrystallization behavior of alloy AA 3104 during the interstand times in between two consecutive hot rolling passes with the help of combined microstructure models.