This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-component materials.Approaches which combine both thermodynamic and kinetic models to interpret non-equilibrium phase transformations are also reviewed.

Phase diagrams are "maps" materials scientists often use to design new materials. They define what compounds and solutions are formed and their respective compositions and amounts when several elements are mixed together under a certain temperature and pressure. This monograph is the most comprehensive reference book on experimental methods for phase diagram determination. It covers a wide range of methods that have been used to determine phase diagrams of metals, ceramics, slags, and hydrides.* Extensive discussion on methodologies of experimental measurements and data assessments * Written by experts around the world, covering both traditional and combinatorial methodologies* A must-read for experimental measurements of phase diagrams

This book compiles selected publications authored or co-authored by the editor to present a comprehensive understanding of following topics: (1) density functional theory and CALPHAD modeling; (2) computational tools; and (3) applications of computational thermodynamics. It is noted that while entropy at one scale is well represented by standard statistical mechanics in terms of probability of individual configurations at that scale, the theory capable of counting total entropy of a system from different scales is lacking. The zentropy theory provides a nested form for configurational entropy enabling multiscale modeling to account for disorder and fluctuations from the electronic scale based on quantum mechanics to the experimental scale based on statistical mechanics using free energies of individual configurations rather than their total energies in standard statistical mechanics. The predictions from the zentropy theory demonstrate remarkable agreements with experimental observations for magnetic transitions and associated emergent behaviors of strongly correlated metals and oxides, including singularity and instability at critical points and positive and negative thermal expansions, without the need of additional truncated models and fitting model parameters beyond density function theory. This paves the way to provide the predicted phase equilibrium data for high throughput predictive CALPHAD modeling of complex material systems, and those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of Materials Genome®.

This book provides a cohesive overview of innovations, advances in processing and characterization, and applications for high entropy alloys (HEAs) in performance-critical and non-performance-critical sectors. It covers manufacturing and processing, advanced characterization and analysis techniques, and evaluation of mechanical and physical properties. With chapters authored by a team of internationally renowned experts, the volume includes discussions on high entropy thermoelectric materials, corrosion and thermal behavior of HEAs, improving fracture resistance, fatigue properties and high tensile strength of HEAs, HEA films, and more. This work will be of interest to academics, scientists, engineers, technologists, and entrepreneurs working in the field of materials and metals development for advanced applications. Features Addresses a broad spectrum of HEAs and related aspects, including manufacturing, processing, characterization, and properties Emphasizes the application of HEAs Aimed at researchers, engineers, and scientists working to develop materials for advanced applications T.S. Srivatsan, PhD, Professor of Materials Science and Engineering in the Department of Mechanical Engineering at the University of Akron (Ohio, USA), earned his MS in Aerospace Engineering in 1981 and his PhD in Mechanical Engineering in 1984 from the Georgia Institute of Technology (USA). He has authored or edited 65 books, delivered over 200 technical presentations, and authored or co-authored more than 700 archival publications in journals, book chapters, book reviews, proceedings of conferences, and technical reports. His RG score is 45 with a h-index of 53 and Google Scholar citations of 9000, ranking him to be among the top 2% of researchers in the world. He is a Fellow of (i) the American Society for Materials International, (ii) the American Society of Mechanical Engineers, and (iii) the American Association for Advancement of Science. Manoj Gupta, PhD, is Associate Professor of Materials at NUS, Singapore. He is a former Head of Materials Division of the Mechanical Engineering Department and Director Designate of Materials Science and Engineering Initiative at NUS, Singapore. In August 2017, he was highlighted among the Top 1% Scientists of the World by the Universal Scientific Education and Research Network and in the Top 2.5% among scientists as per ResearchGate. In 2018, he was announced as World Academy Championship Winner in the area of Biomedical Sciences by the International Agency for Standards and Ratings. A multiple award winner, he actively collaborates/visits as an invited researcher and visiting and chair professor in Japan, France, Saudi Arabia, Qatar, China, the United States, and India.

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use. - Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material - Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling

The Scientific Group Thermodata Europe (SGTE) is a consortium of European and North American research groups developing thermodynamic databases and software to model the thermodynamic properties of metals and other materials. Understanding these properties is critical to improving the processing of metals and their performance in such areas as resistance to high-temperature corrosion.This substantially revised new edition explores both the theoretical background to thermodynamic modelling and its wide range of practical applications. These applications include the analysis of hot salt and other types of high-temperature corrosion, understanding the loss of corrosion resistance in stainless and other types of steel, the processing of steels, as well as the use of thermodynamics to improve the functionality of materials for microelectronics and lighting applications, and in the analysis of nuclear safety issues. New case studies also illustrate applications to kinetically-controlled processes such as the solidification and heat treatment of alloys as well as the production of silicon and titanium oxide pigment.The SGTE casebook is a valuable reference for those manufacturing steels and other materials, those using materials in high-temperature applications such as the power industry and in other areas such as microelectronics and lighting. - This updated and revised edition explores theoretical background to thermodynamic modelling - Practical applications are provided, including types of high-temperature corrosion - Valuable reference for the power and microelectronics industry

Intermetallic science is closely related to physics, chemistry, metallurgy, materials science & technology, and engineering. This book emphasizes the chemical aspects of this science, and therefore the mutual reactivity of metals and the characteristics of intermetallic compounds. Topics included are:• Phase diagrams of alloy systems. Many intermetallic systems form several compounds, generally not obeying common simple stoichiometric rules, which are often homogeneous in a certain range of compositions. The stability and extension of these phases are conveniently presented through phase diagrams.• Selected aspects of intermetallics structural chemistry, with emphasis on the solid state. The general structural characteristics of intermetallic phases are considered, with attention to nomenclature and to alternative and complementary methods of presenting crystal-chemical data. A brief account is given of derivative and degenerate structures, modular aspects of crystal structures, and of a few special groups of alloys such as quasicrystals and amorphous alloys. A number of selected structural prototypes with typical features, their possible grouping in structural "families and their distribution among different types of alloys are provided.• Intermetallic reactivity trends in the Periodic Table. Attention is given to a few selected elemental parameters such as electron configuration and valence electron number and to their changes along the Table, which act as reference factors of the intermetallic behaviour. As an example, the relationships are considered between crystal structure and the number of valence electrons per atom (or per formula) in various classes of compounds or solid solution phases.• Alloying behaviour systematics of intermetallic systems with a description of the intermetallic reactivity of each element, or group of elements, in the order of their position in the Periodic Table. For each pair of metallic elements, their capability to form intermediate phases is summarised by maps and schemes. • A description of small scale preparation methods of intermetallics. A number of interesting and significant peculiarities are, e.g., those related to their high melting points, insolubility in common solvents, etc.· Systematic treatment of alloying behaviour· Wide overview of intermetallic chemistry· Illustrated, with many examples

"This book explains the thermodynamics and kinetics of most of the important phase transitions in materials science. It is a textbook, so the emphasis is on explanations of phenomena rather than a scholarly assessment of their origins. The goal is explanations that are concise, clear, and reasonably complete. The level and detail are appropriate for upper division undergraduate students and graduate students in materials science andmaterials physics. The book should also be useful for researchers who are not specialists in these fields. The book is organized for approximately sequential coverage in a graduate-level course. The four parts of the book serve different purposes, however, and should be approached differently"--

This collection focuses on energy efficient technologies including innovative ore beneficiation, smelting technologies, recycling and waste heat recovery. The volume also covers various technological aspects of sustainable energy ecosystems, processes that improve energy efficiency, reduce thermal emissions, and reduce carbon dioxide and other greenhouse emissions. Papers addressing renewable energy resources for metals and materials production, waste heat recovery and other industrial energy efficient technologies, new concepts or devices for energy generation and conversion, energy efficiency improvement in process engineering, sustainability and life cycle assessment of energy systems, as well as the thermodynamics and modeling for sustainable metallurgical processes are included. This volume also offers topics on CO2 sequestration and reduction in greenhouse gas emissions from process engineering, sustainable technologies in extractive metallurgy, as well as the materials processing and manufacturing industries with reduced energy consumption and CO2 emission. Contributions from all areas of non-nuclear and non-traditional energy sources, such as solar, wind, and biomass are also included in this volume.Papers from the following symposia are presented in the book:Energy TechnologiesAdvances in Environmental Technologies: Recycling and Sustainability Joint SessionDeriving Value from Challenging Waste Materials: Recycling and Sustainability Joint SessionSolar Cell Silicon

Integrated computational materials engineering (ICME) is an emerging discipline that can accelerate materials development and unify design and manufacturing. Developing ICME is a grand challenge that could provide significant economic benefit. To help develop a strategy for development of this new technology area, DOE and DoD asked the NRC to explore its benefits and promises, including the benefits of a comprehensive ICME capability; to establish a strategy for development and maintenance of an ICME infrastructure, and to make recommendations about how best to meet these opportunities. This book provides a vision for ICME, a review of case studies and lessons learned, an analysis of technological barriers, and an evaluation of ways to overcome cultural and organizational challenges to develop the discipline.