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.

In some phase diagrams, the appearance of several reactions is the result of the presence of intermediate phases. These are phases whose chemical compositions are intermediate between two pure metals, and whose crystalline structures are different from those of the pure metals. This article describes the order-disorder transformation that typically occurs on cooling from a disordered solid solution to an ordered phase. It provides a table that lists selected superlattice structures and alloy phases that order according to each superlattice. The article informs that spinodal decomposition has been particularly useful in the production of permanent magnet materials, because the morphologies favor high magnetic coercivities. It also describes the theory of spinodal decomposition with a simple binary phase diagram.

Crystal structure is the arrangement of atoms or molecules in the solid state that involves consideration of defects, or abnormalities, in idealized atomic/molecular arrangements. The three-dimensional aggregation of unit cells in the crystal forms a space lattice or Bravais lattice. This article provides a brief review of the terms and basic concepts associated with crystal structures. It also discusses some of the significant defects obstructing plastic flow in real crystals, namely point defects, line defects, stacking faults, twins, and cold work. Several tables in the article provide information on the crystal structures and lattice parameters of allotropes of metallic elements.

This article defines crystallographic terms and concepts, including crystal structure, unit cell, structure symbols, lattice, space-group notation, and atom position. It schematically illustrates the atom positions, prototypes, structure symbols, space-group notations, and lattice parameters for some of the simple metallic crystals. A table that lists the crystal structures of various metal elements is presented. The crystal structures are described by the Pearson symbols for crystal system, space lattice, total number of atoms per unit cell, and prototype structure. The article tabulates the assorted structure types of metallurgical interest arranged according to Pearson symbol. It also provides information on crystal defects in all real crystals, explaining some significant ones, such as point defects, line defects, stacking faults, and twins.

Low-energy electron diffraction (LEED) is a technique for investigating the crystallography of surfaces and overlayers adsorbed on surfaces. This article provides a brief account of LEED, covering the principles and measurements of diffraction from surfaces. Some of the processes involved in sample preparation are described. In addition, the article discusses the limitations of surface-sensitive electron diffraction and the applications of LEED with examples.

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.

X-ray powder diffraction (XRPD) techniques are used to characterize samples in the form of loose powders, aggregates of finely divided material or polycrystalline specimens. This article provides a detailed account of XRPD. It begins with a discussion on XRPD instrumentation and the techniques used to characterize samples. The article then describes the principles, advantages, and disadvantages of various types of powder diffractometers. A section on the Rietveld method of diffraction analysis is then presented. The article discusses various methods and procedures for qualifying and quantifying phase mixtures in powder samples. It provides information on typical sensitivity and experimental limits on precision of XRPD analysis and other systematic sources of errors that affect accuracy. Some of the factors pertinent to the estimation of crystallite size and defects are also presented. The article ends with a few application examples of XRPD.

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.

Cast nickel-base alloys are used extensively in corrosive-media and high-temperature applications. This article briefly reviews the common types of heat treatments of nickel alloy castings: homogenization, stress relieving, in-process annealing, full annealing, solution annealing, quenching, coating diffusion, and precipitation. It describes the three general strengthening mechanisms, namely, solid-solution hardening, age hardening, and carbide precipitation. The article summarizes the typical heat treatment of the general families of nickel-base castings used in industrial applications. It focuses on the solution treatment and age hardening of cast nickel-base superalloys and the heat treatment of cast solid-solution alloys for corrosion-resisting applications. The article also discusses the typical types of atmospheres used in annealing or solution treating: exothermic, endothermic, dry hydrogen, dry argon, and vacuum.

This article describes the methods of X-ray diffraction analysis, the types of information that can be obtained, and its interpretation. The discussion covers the basic theories of X-rays and various types of diffraction experiments, namely single-crystal methods for polychromatic and monochromatic beams, powder diffraction methods, and the Rietveld method.

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 general categories and metallurgy of heat treatable aluminum alloys. It briefly reviews the key impurities and each of the principal alloying elements in aluminum alloys, namely, copper, magnesium, manganese, silicon, zinc, iron, lithium, titanium, boron, zirconium, chromium, vanadium, scandium, nickel, tin, and bismuth. The article discusses the secondary phases in aluminum alloys, namely, nonmetallic inclusions, porosity, primary particles, constituent particles, dispersoids, precipitates, grain and dislocation structure, and crystallographic texture. It also discusses the mechanisms used for strengthening aluminum alloys, including solid-solution hardening, grain-size strengthening, work or strain hardening, and precipitation hardening. The process of precipitation hardening involves solution heat treatment, quenching, and subsequent aging of the as-quenched supersaturated solid solution. The article briefly discusses these processes of precipitation hardening. It also reviews precipitation in various alloy systems, including 2xxx, 6xxx, 7xxx, aluminum-lithium, and Al-Mg-Li systems.

This article reviews the corrosion behavior of intermetallics for the modeling of the corrosion processes and for devising a strategy to create corrosion protective systems through alloy and coating design. It discusses the high-temperature corrosion properties of intermetallics and aqueous corrosion properties. Thermodynamic principles in the context of high-temperature corrosion and information on oxidation; sulfidation; hot corrosion of NiAl-, FeAl-, and TiAl-based intermetallics; and silicides are included. The article explores the thermodynamic consideration, ordering influencing kinetics, stress-cracking corrosion, and hydrogen embrittlement of aqueous corrosion. It also explains the practical issues dealing with the corrosion problems.

Superalloys are nickel, iron-nickel, and cobalt-base alloys generally used for high-temperature applications. Superalloys are used in aircraft, industrial, marine gas turbines, nuclear reactors, spacecraft structures, petrochemical production, orthopedic and dental prostheses, and environmental protection applications. This article discusses the material characteristics, phases, structures, and systems of superalloys. It describes the processing of superalloys, including primary and secondary melting, deformation processing (conversion), powder processing, investment casting, and joining methods. The article also describes the properties, microstructure, and thermal exposure of superalloys. It further discusses the effects of environmental factors on superalloys, including oxidation and hot corrosion. Protective coatings are also discussed. The article provides information on the mechanical properties and chemical composition of nickel, iron, and cobalt-base superalloys in both the cast and wrought forms.

X-ray topography is the general term for a family of x-ray diffraction imaging techniques capable of providing information on the nature and distribution of imperfections. This article provides a detailed account of x-ray topography techniques, providing information on the historical background and development trends in x-ray diffraction topography. The discussion covers the general principles, components of systems, and applications of x-ray topography techniques, namely conventional X-ray topographic techniques and synchrotron x-ray topographic techniques.

Transmission electron microscopy (TEM) approach enables essentially simultaneous examination of microstructural features through imaging from lower magnifications to atomic resolution and the acquisition of chemical and crystallographic information from small regions of the thin specimen. This article discusses fundamentals of the technique, especially for solving materials problems. Background information is provided to help understand basic operations and principles, including instrumentation, the physics of signal generation and detection, image formation, electron diffraction, and spectrometry techniques with data analysis.