Computational Methods for Microstructure-Property Relationships introduces state-of-the-art advances in computational modeling approaches for materials structure-property relations. Written with an approach that recognizes the necessity of the engineering computational mechanics framework, this volume provides balanced treatment of heterogeneous materials structures within the microstructural and component scales. Encompassing both computational mechanics and computational materials science disciplines, this volume offers an analysis of the current techniques and selected topics important to industry researchers, such as deformation, creep and fatigue of primarily metallic materials. Researchers, engineers and professionals involved with predicting performance and failure of materials will find Computational Methods for Microstructure-Property Relationships a valuable reference.

This thesis consists of an in-depth study of investigating microstructure-property relationships in bulk metallic glasses using a novel quantitative approach by which influence of the second phase features on mechanical properties can be independently and systematically analyzed. The author evaluates and optimizes the elastic and plastic deformation, as well as the overall toughness of cellular honeycombs under in-plane compression and porous heterostructures under uniaxial tension. The study reveals three major deformation zones in cellular metallic glass structures, where deformation changes from collective buckling showing non-linear elasticity to localized failure exhibiting a brittle-like deformation, and finally to global sudden failure with negligible plasticity as the length to thickness ratio of the ligaments increases. The author found that spacing and size of the pores, the pore configuration within the matrix, and the overall width of the sample determines the extent of deformation, where the optimized values are attained for pore diameter to spacing ratio of one with AB type pore stacking.

This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

The book presents a series of concise papers by researchers specialized in various fields of continuum and computational mechanics and of material science. The focus is on principles and strategies for multiscale modeling and simulation of complex heterogeneous materials, with periodic or random microstructure, subjected to various types of mechanical, thermal, chemical loadings and environmental effects. A wide overview of complex behavior of materials (plasticity, damage, fracture, growth, etc.) is provided. Among various approaches, attention is given to advanced non-classical continua modeling which, provided by constitutive characterization for the internal and external actions (in particular boundary conditions), is a very powerful frame for the gross mechanical description of complex material behaviors, able to circumvent the restrictions of classical coarse–graining multiscale approaches.

​This book introduces research advances in Integrated Computational Materials Engineering (ICME) that have taken place under the aegis of the AFOSR/AFRL sponsored Center of Excellence on Integrated Materials Modeling (CEIMM) at Johns Hopkins University. Its author team consists of leading researchers in ICME from prominent academic institutions and the Air Force Research Laboratory. The book examines state-of-the-art advances in physics-based, multi-scale, computational-experimental methods and models for structural materials like polymer-matrix composites and metallic alloys. The book emphasizes Ni-based superalloys and epoxy matrix carbon-fiber composites and encompasses atomistic scales, meso-scales of coarse-grained models and discrete dislocations, and micro-scales of poly-phase and polycrystalline microstructures. Other critical phenomena investigated include the relationship between microstructural morphology, crystallography, and mechanisms to the material response at different scales; methods of identifying representative volume elements using microstructure and material characterization, and robust deterministic and probabilistic modeling of deformation and damage. Encompassing a slate of topics that enable readers to comprehend and approach ICME-related issues involved in predicting material performance and failure, the book is ideal for mechanical, civil, and aerospace engineers, and materials scientists, in in academic, government, and industrial laboratories.