Computational Thermodynamics

Computational Thermodynamics PDF

Author: Hans Lukas

Publisher:

Published: 2007-07-12

Total Pages: 342

ISBN-13:

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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.

Computational Thermodynamics of Materials

Computational Thermodynamics of Materials PDF

Author: Zi-Kui Liu

Publisher: Cambridge University Press

Published: 2016-06-30

Total Pages: 261

ISBN-13: 0521198968

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Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.

Computational Thermodynamics of Materials

Computational Thermodynamics of Materials PDF

Author: Zi-Kui Liu

Publisher: Cambridge University Press

Published: 2016-06-30

Total Pages: 261

ISBN-13: 1316552713

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This unique and comprehensive introduction offers an unrivalled and in-depth understanding of the computational-based thermodynamic approach and how it can be used to guide the design of materials for robust performances, integrating basic fundamental concepts with experimental techniques and practical industrial applications, to provide readers with a thorough grounding in the subject. Topics covered range from the underlying thermodynamic principles, to the theory and methodology of thermodynamic data collecting, analysis, modeling, and verification, with details on free energy, phase equilibrium, phase diagrams, chemical reactions, and electrochemistry. In thermodynamic modelling, the authors focus on the CALPHAD method and first-principles calculations. They also provide guidance for use of YPHON, a mixed-space phonon code developed by the authors for polar materials based on the supercell approach. Including worked examples, case studies, and end-of-chapter problems, this is an essential resource for students, researchers, and practitioners in materials science.

Thermitic Thermodynamics

Thermitic Thermodynamics PDF

Author: Anthony Peter Gordon Shaw

Publisher: CRC Press

Published: 2020-05-13

Total Pages: 1666

ISBN-13: 1351056603

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Thermites, which are generally considered to be reactive mixtures of powdered metals and metal oxides, are an important subset of energetic materials. The underlying thermodynamic properties of a given mixture dictate whether it may undergo a self-sustaining reaction, liberating heat in the process. Thermodynamic information in the existing scientific literature regarding thermitic combinations is scattered and incomplete. Currently, a comprehensive overview of this nature would be of great use to those working in the areas of pyrotechnics, pyrometallurgy, high-temperature chemistry, and materials science. Thermitic Thermodynamics solves this problem by describing the results of calculations on over 800 combinations of metal, metalloid, and metal oxide reactants. Other features include: A first-of-its-kind adiabatic survey of binary thermitic reactions Provides an overview of key trends in exothermic metal-metal oxide reactivity Describes the role of non-oxide product formation in thermitic systems Explains how to interpret the results of thermochemical calculations effectively An invaluable resource, this book provides an accessible introduction for students and is also an enduring guide for professionals.

Computational Statistical Mechanics

Computational Statistical Mechanics PDF

Author: W.G. Hoover

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 330

ISBN-13: 0444596593

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Computational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possible examples. Thermodynamics, based on the ideal gas thermometer, is related to Gibb's statistical mechanics through the use of Nosé-Hoover heat reservoirs. These reservoirs use integral feedback to control temperature. The same approach is carried through to the simulation and analysis of nonequilibrium mass, momentum, and energy flows. Such a unified approach makes possible consistent mechanical definitions of temperature, stress, and heat flux which lead to a microscopic demonstration of the Second Law of Thermodynamics directly from mechanics. The intimate connection linking Lyapunov-unstable microscopic motions to macroscopic dissipative flows through multifractal phase-space structures is illustrated with many examples from the recent literature. The book is well-suited for undergraduate courses in advanced thermodynamics, statistical mechanic and transport theory, and graduate courses in physics and chemistry.

Computational Materials Engineering

Computational Materials Engineering PDF

Author: Koenraad George Frans Janssens

Publisher: Academic Press

Published: 2010-07-26

Total Pages: 359

ISBN-13: 0080555497

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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

Integrated Computational Materials Engineering (ICME) for Metals

Integrated Computational Materials Engineering (ICME) for Metals PDF

Author: Mark F. Horstemeyer

Publisher: John Wiley & Sons

Published: 2018-02-23

Total Pages: 688

ISBN-13: 1119018390

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Focuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies This highly-anticipated follow-up to Mark F. Horstemeyer’s pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom—Integrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) For Metals: Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more. Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys Demonstrates several practical engineering problems to encourage industry to employ ICME ideas Introduces a new simulation-based design paradigm Provides web access to microstructure-sensitive models and experimental database Integrated Computational Materials Engineering (ICME) For Metals: Case Studies is a must-have book for researchers and industry professionals aiming to comprehend and employ ICME in the design and development of new materials.

Statistical Thermodynamics

Statistical Thermodynamics PDF

Author: John W. Daily

Publisher: Cambridge University Press

Published: 2018-12-20

Total Pages: 285

ISBN-13: 1108415318

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Clearly connects macroscopic and microscopic thermodynamics and explains non-equilibrium behavior in kinetic theory and chemical kinetics.