Grain boundaries are interfaces between crystallites of the same phase but different crystallographic orientation. They can be characterized as being low angle or high angle. This article discusses the measurements of grain-boundary energy with a brief summary of different schemes for measuring grain-boundary surface tension. The atomistic simulations of grain-boundary energy, measurement of grain-boundary migration and the techniques used to monitor grain-boundary migration are reviewed. Several considerations and effects influencing the computation of grain-boundary mobility are also discussed.

This article summarizes a physical model of an interface structure and shows how the model helps in optimizing atomistic modeling studies. It presents the orientation relationship of the interface structure to define the mutual crystallographic position of adjacent crystals. The article describes the model-informed atomistic modeling of the interface structures for interpolating the results of atomistic modeling to predict the properties of interfaces. Theories to predict low-energy orientation relationships are described. The article discusses the use of the localization parameter, such as shear modulus, bonding energy, and transformations, for prediction of interface structures. It provides information on the application of the atomistic modeling of interface structure to predict interface reaction mechanisms.

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.

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.

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 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.

Corrosion modeling is an essential benchmarking element for the selection and life prediction associated with the introduction of new materials or processes. These models are most naturally expressed in terms of differential equations or in other nonexplicit forms of mathematics. This article discusses the principles and applications of various models developed for understanding the corrosion mechanism. These models include mechanistic models, including Pourbaix model, thermophysical module, electrochemical module, and ion association model; risk-based models; and knowledge models. The risk-based model and knowledge models are illustrated with examples for better understanding. The article also describes boundary-element modeling and pitting corrosion fatigue models.

In the design of composite structures for durability and damage tolerance, the primary concerns are out-of-plane failures, such as delamination, material degradation associated with environment, stability under compression loading, large degree of scatter in fatigue life, and bearing failure of joints. This article presents an introductory discussion on the fatigue damage process, methodologies assessing fatigue behavior, and life prediction models. It describes the damage mechanisms introduced for a quasi-isotropic laminate under tension-compression fatigue loading. Delamination is a critical issue in fatigue and generally results from high interlaminar normal and shear stresses. The article schematically illustrates the structural elements in which high interlaminar stresses are common. It concludes with a discussion on the classification of fatigue models such as mechanistic or phenomenological, for composite materials under cyclic loading.

The six types of statistical distributions are normal distribution, log normal distribution, Weibull distribution, exponential distribution, binomial distribution, and Poisson distribution. This article discusses the applicability of each distribution, providing information on the probability density function, cumulative distribution function, population mean and variance, and parameter and percentile estimation.

Brittle materials, such as ceramics, intermetallics, and graphites, are increasingly being used in the fabrication of lightweight components. This article focuses on the design methodologies and characterization of certain material properties. It describes the fundamental concepts and models associated with performing time-independent and time-dependent reliability analyses for brittle materials exhibiting scatter in ultimate strength. The article discusses the two-parameter and three-parameter Weibull distribution for representing the underlying probability density function for tensile strength. It reviews life prediction reliability models used for predicting the life of a component with complex geometry and loading. The article outlines reliability algorithms and presents several applications to illustrate the utilization of these reliability algorithms in structural applications.