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Thermodynamic Modeling and Materials Data Engineering

Author : J.-P. Caliste

Publisher : Springer Science & Business Media

Page : 406 pages

File Size : 23,5 MB

Release : 2012-12-06

Category : Technology & Engineering

ISBN : 3642722075

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Book Description

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

Page : 261 pages

File Size : 39,59 MB

Release : 2016-06-30

Category : Science

ISBN : 0521198968

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Book Description

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



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

Author : Olga Fabrichnaya

Publisher : Springer Science & Business Media

Page : 216 pages

File Size : 19,39 MB

Release : 2013-03-14

Category : Science

ISBN : 3662105047

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Book Description

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 Modeling of Solid Phases

Author : Michel Soustelle

Publisher : John Wiley & Sons

Page : 266 pages

File Size : 42,65 MB

Release : 2015-08-26

Category : Science

ISBN : 1119178525

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Book Description

This book offers advanced students, in 7 volumes, successively characterization tools phases, the study of all types of phase, liquid, gas and solid, pure or multi-component, process engineering, chemical and electrochemical equilibria, the properties of surfaces and phases of small sizes. Macroscopic and microscopic models are in turn covered with a constant correlation between the two scales. Particular attention is given to the rigor of mathematical developments. This book focuses on solid phases.



Thermodynamic Models for Chemical Engineering

Author : Jean-Noel Jaubert

Publisher : Elsevier

Page : 198 pages

File Size : 14,75 MB

Release : 2021-06-25

Category : Science

ISBN : 1785482092

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Book Description

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

Page : 309 pages

File Size : 50,65 MB

Release : 2022-03-25

Category : Science

ISBN : 1799888037

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Book Description

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

Page : 42 pages

File Size : 21,74 MB

Release : 2013-07-10

Category : Technology & Engineering

ISBN : 0128059419

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Book Description

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

Page : 317 pages

File Size : 23,76 MB

Release : 2010-01-26

Category : Science

ISBN : 0470549955

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Book Description

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.



Thermodynamic Equilibrium and Stability of Materials

Author : Long-Qing Chen

Publisher : Springer Nature

Page : 464 pages

File Size : 32,79 MB

Release : 2022-01-01

Category : Science

ISBN : 9811386919

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Book Description

This is a textbook on thermodynamics of materials for junior/senior undergraduate students and first-year graduate students as well as a reference book for researchers who would like to refresh their understanding of thermodynamics. The textbook employs a plain language to explain the thermodynamic concepts and quantities. It embraces the mathematical beauty and rigor of Gibbs thermodynamics through the fundamental equation of thermodynamics from which all thermodynamic properties of a material can be derived. However, a reader with basic first-year undergraduate calculus skills will be able to get through the book without difficulty. One unique feature of this textbook is the descriptions of the step-by-step procedures for computing all the thermodynamic properties from the fundamental equation of thermodynamics and all the thermodynamic energies from a set of common, experimentally measurable thermodynamic properties, supplemented with ample numerical examples. Another unique feature of this textbook is its emphasis on the concept of chemical potential and its applications to phase equilibria in single component systems and binary solutions, chemical reaction equilibria, and lattice and electronic defects in crystals. The concept of chemical potential is introduced at the very beginning of the book together with temperature and pressure. It avoids or minimizes the use of terms such as molar Gibbs free energy, partial molar Gibbs free energy, or Gibbs potential because molar Gibbs free energy or partial molar Gibbs free energy is precisely the chemical potential of a material or a component. It is the chemical potential that determines the stability of chemical species, compounds, and phases and their tendency to chemically react to form new species, transform to new physical state, and migrate from one spatial location to another. Therefore, it is the chemical potential differences or gradients that drive essentially all materials processes of interest. A reader after finishing reading the book is expected to not only achieve a high-level fundamental understanding of thermodynamics but also acquire the analytical skills of applying thermodynamics to determining materials equilibrium and driving forces for materials processes.



Application of Thermodynamics to Biological and Materials Science

Author : Mizutani Tadashi

Publisher : BoD – Books on Demand

Page : 644 pages

File Size : 14,53 MB

Release : 2011-01-14

Category : Science

ISBN : 9533079800

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Book Description

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.