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Thermodynamic Modeling and Materials Data Engineering

Author	: J.-P. Caliste
Publisher	: Springer Science & Business Media
Total Pages	: 406
Release	: 2012-12-06
Genre	: Technology & Engineering
ISBN	: 3642722075

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J.-P. CALISTE, A. TRUYOL AND J. WESTBROOK The Series, "Data and Knowledge in a Changing World", exemplifies CODATA's primary purpose of collecting, from widely different fields, a wealth of information on efficient exploitation of data for progress in science and technology and making that information available to scientists and engineers. A separate and complementary CODATA Reference Series will present Directories of compiled and evaluated data and Glossaries of data-related terms. The present book "Thermodynamic Modeling and Materials Data Engineering" discusses thermodynamic, structural, systemic and heuristic approaches to the modeling of complex materials behavior in condensed phases, both fluids and solids, in order to evaluate their potential applications. Itwas inspired by the Symposium on "Materials and Structural Properties" held during the 14th International CODATA Conference in Chambery, France. The quality of the contributions to this Symposium motivated us to present" a coherent book of interest to the field. Updated contributions inspired by Symposium discussions and selections from other CODATA workshops concerning material properties data and Computer Aided Design combine to highlight the complexity of material data issues on experimental, theoretical and simulation levels Articles were selected for their pertinence in three areas. Complex data leading to interesting developments and tools such as: • new developments in state equations and their applications, • prediction and validation of physical and energy data by group correlations for pure compounds, • modeling and prediction of mixture properties.

Computational Thermodynamics of Materials

Author	: Zi-Kui Liu
Publisher	: Cambridge University Press
Total Pages	: 261
Release	: 2016-06-30
Genre	: Technology & Engineering
ISBN	: 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.

Thermodynamic Data, Models, and Phase Diagrams in Multicomponent Oxide Systems

Author	: Olga Fabrichnaya
Publisher	: Springer Science & Business Media
Total Pages	: 216
Release	: 2013-03-14
Genre	: Science
ISBN	: 3662105047

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This book involves application of the Calphad method for derivation of a self consistent thermodynamic database for the geologically important system Mg0- Fe0-Fe203-Alz03-Si02 at pressures and temperatures of Earth's upper mantle and the transition zone of that mantle for Earth. The created thermodynamic database reproduces phase relations at 1 bar and at pressures up to 30 GPa. The minerals are modelled by compound energy formalism, which gives realistic descriptions of their Gibbs energy and takes into account crystal structure data. It incorporates a detailed review of diverse types of experimental data which are used to derive the thermodynamic database: phase equilibria, calorimetric stud ies, and thermoelastic property measurements. The book also contains tables of thermodynamic properties at 1 bar (enthalpy and Gibbs energy of formation from the elements, entropy, and heat capacity, and equation of state data at pressures from 1 bar to 30 GPa. Mixing parameters of solid solutions are also provided by the book. Table of Contents Introduction to the Series . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . V Acknowledgments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . VII Preface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . IX Table of Contents . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XI Co-Authors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XIII Vitae of Co-Authors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XV CODATA Task Group on Geothermodynamic Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . XXIII Chapter 1. Thermodynamics and Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1. 1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1. 2 Thermodynamic Modeling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1. 3 Experimental Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1. 4 Programs and Assessment. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 System and Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 1. 5 Chapter 2. Experimental Phase Equilibrium Data . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 The Si02 System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 2. 1 2. 2 The Fe-0 System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 2. 3 The Fe-Si-0 System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 2. 4 The Mg0-Si0 System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

Thermodynamic Models for Chemical Engineering

Author	: Jean-Noel Jaubert
Publisher	: Elsevier
Total Pages	: 198
Release	: 2021-06-25
Genre	: Science
ISBN	: 1785482092

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Thermodynamic Models for Chemical Engineering gives an overview of the main thermodynamic models used by engineers and in engineering researcher processes. These fall into two main families, equations of state and activity coefficient models. The book presents the state-of-the-art of purely predictive models. Presents a comprehensive overview of the main thermodynamic models Explains their theoretical base Gives detailed methods to estimate model parameters

Advances in the Modelling of Thermodynamic Systems

Author	: Essefi, Elhoucine
Publisher	: IGI Global
Total Pages	: 309
Release	: 2022-03-25
Genre	: Science
ISBN	: 1799888037

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Thermodynamics is a common field of study involving many different specialties including physics, chemistry, geology, and cosmology. Thermodynamics is incredibly useful for manmade industrial processes related to material studies, renewable energy, and more. It is essential for professionals to stay current with the developments in thermodynamic systems, as thermodynamics proves vital for understanding natural macroprocesses related to geology, areology, and cosmology. Advances in the Modelling of Thermodynamic Systems discusses the recent advances in modeling of thermodynamic systems as well as the state-of-the-art manmade industrial processes and natural processes taking place on Earth and beyond. It reveals an interdisciplinary vision of thermodynamics from the minuscule to the immense. Covering topics such as entropy generation, linear modeling, and statistical analysis, this premier reference source is an essential resource for engineers, chemists, physicists, mechanics, geologists, cosmologists, students and educators of higher education, libraries, researchers, and academicians.

Materials Science and Engineering

Author	: S.K. Saxena
Publisher	: Elsevier Inc. Chapters
Total Pages	: 42
Release	: 2013-07-10
Genre	: Technology & Engineering
ISBN	: 0128059419

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The use of thermodynamic databases permits the calculation of equilibrium phase diagrams of many important industrial systems. An assessed thermodynamic database based on the results of decades of conducting experiments and calorimetric measurements is at the core of all industrial and scientific enquiries. An internally consistent database is assessed (built) by using the thermochemical (calorimetric) data in producing the results of phase equilibrium experiments. The procedure is usually referred to as the Calphad method. In equilibrium calculations, the temperature and composition variables are standard but the inclusion of the important variable pressure requires more complicated models for equations of state. The latter require pressure–volume–temperature data on materials that are not so common. Similarly, while there is ample data on binary and some ternary solutions, the multicomponent and multisite models become very cumbersome to deal with. Existing thermodynamic data permit us to draw many interesting phase diagrams such as the binary silicides (Mn–Si, W–Si), and carbothermal reduction of silica and iron at extreme pressures. Many of the currently existing phase diagrams are not based on actual in situ crystal structures at the appropriate temperature or pressure. An example of Al–Fe is given.

Materials Thermodynamics

Author	: Y. Austin Chang
Publisher	: John Wiley & Sons
Total Pages	: 317
Release	: 2010-01-26
Genre	: Science
ISBN	: 0470549955

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A timely, applications-driven text in thermodynamics Materials Thermodynamics provides both students and professionals with the in-depth explanation they need to prepare for the real-world application of thermodynamic tools. Based upon an actual graduate course taught by the authors, this class-tested text covers the subject with a broader, more industry-oriented lens than can be found in any other resource available. This modern approach: Reflects changes rapidly occurring in society at large—from the impact of computers on the teaching of thermodynamics in materials science and engineering university programs to the use of approximations of higher order than the usual Bragg-Williams in solution-phase modeling Makes students aware of the practical problems in using thermodynamics Emphasizes that the calculation of the position of phase and chemical equilibrium in complex systems, even when properly defined, is not easy Relegates concepts like equilibrium constants, activity coefficients, free energy functions, and Gibbs-Duhem integrations to a relatively minor role Includes problems and exercises, as well as a solutions manual This authoritative text is designed for students and professionals in materials science and engineering, particularly those in physical metallurgy, metallic materials, alloy design and processing, corrosion, oxidation, coatings, and high-temperature alloys.

Select Thermodynamic Models for Process Simulation

Author	: Jean-Charles de Hemptinne
Publisher	: Editions TECHNIP
Total Pages	: 418
Release	: 2012
Genre	: Technology & Engineering
ISBN	: 9782710809494

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The selection of the most adequate thermodynamic model in a process simulation is an issue that most process engineer has to face sooner or later. This book, conceived as a practical guide, aims at providing adequate answers by analysing the questions to be looked at. The analysis (first chapter) yields three keys that are further discussed in three different chapters. (1) A good understanding of the properties required in the process, and their method of calculation is the first key. The second chapter provides to that end in a synthetic manner the most important equations that are derived from the fundamental principes of thermodynamics. (2) An adequate description of the mixture, which is a combination of models and parameters, is the second key. The third chapter makes the link between components and models, both from a numerical (parameterisation) and physical (molecular interactions) point of view. Finally, (3) a correct view of the phase behaviour and trends in regard of the process conditions is the third key. The fourth chapter illustrates the phase behaviour and makes model recommendations for the most significant industrial systems. A decision tree is provided at the end of this chapter. In the last chapter, the key questions are reviewed for a number of typical processes. This book is intended for process engineers, who are not specialists of thermodynamics but are confronted with this kind of problems and need a reference book, as well as process engineering students who will find an original approach to thermodynamics, complementary of traditional lectures

Thermodynamics in Materials Science

Author	: Robert DeHoff
Publisher	: CRC Press
Total Pages	: 606
Release	: 2006-03-13
Genre	: Science
ISBN	: 1420005855

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Thermodynamics in Materials Science, Second Edition is a clear presentation of how thermodynamic data is used to predict the behavior of a wide range of materials, a crucial component in the decision-making process for many materials science and engineering applications. This primary textbook accentuates the integration of principles, strategies, a

Application of Thermodynamics to Biological and Materials Science

Author	: Mizutani Tadashi
Publisher	: BoD – Books on Demand
Total Pages	: 644
Release	: 2011-01-14
Genre	: Science
ISBN	: 9533079800

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Progress of thermodynamics has been stimulated by the findings of a variety of fields of science and technology. The principles of thermodynamics are so general that the application is widespread to such fields as solid state physics, chemistry, biology, astronomical science, materials science, and chemical engineering. The contents of this book should be of help to many scientists and engineers.

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Thermodynamic Modeling And Materials Data Engineering