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Computational Thermodynamics
Phase diagrams are used in materials research and engineering to understand the interrelationship between composition, microstructure and process conditions. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior. Written by recognized experts in the field, this is the first introductory guide to the CALPHAD method, providing a theoretical and practical approach. Building on core thermodynamic principles, this book applies crystallography, first principles methods and experimental data to computational phase behavior modeling using the CALPHAD method. With a chapter dedicated to creating thermodynamic databases, the reader will be confident in assessing, optimizing and validating complex thermodynamic systems alongside database construction and manipulation. Several case studies put the methods into a practical context, making this suitable for use on advanced materials design and engineering courses and an invaluable reference to those using thermodynamic data in their research or simulations.
Ab initio Calculation Tutorial
This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
TMS 2011 140th Annual Meeting and Exhibition, Materials Fabrication, Properties, Characterization, and Modeling
Presents the most up-to-date information on the state of Materials Fabrication, Properties, Characterization, and Modeling. It's a great mix of practical applied technology and hard science, which is of invaluable benefit to the global industry.
The SGTE Casebook
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 a...
Modeling of Casting, Welding, and Advanced Solidification Processes-X
The latest in a series of proceedings from conferences sponsored by Engineering Conferences International (formerly the Engineering Foundation), this volume captures the current state of the art in the field of mathematical modeling of casting and welding processes. This edition deals with such traditional issues as microstructure formation, mushy zone rheology, segregation, microporosity, and thermo-mechanical simulation, as well as new themes reflecting industrial needs, including simulation of melting and solid separation in the melt (inclusion removal) and simulation of aggregate and porous materials (mold and core simulation). This book contains 90 papers as well as abstracts of invited talks. The proceedings focus primarily on the continuous development of tools for simulation of microstructure evolution, database and critical experiments, and shaped-casting simulation.
Euromat 99, Microstructures, Mechanical Properties and Processes
The relation between microstructures and mechanical properties has always been a challenge for materials science. Modelling the formation, properties and long term stability of microstructures is one of the most impressive and promising advances of modern materials science. This book presents recent advances and challenges in this fast evolving cross disciplinary field. It addresses applications of classical physical metallurgy, and the need for new modelling approaches, both on the analytical viewpoint and on the simulation side.
Ternary Alloys
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Computational Thermodynamics of Materials
Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.
