Download or read book First principles Calculations and Thermodynamic Modeling of the Hf Re Binary System with Extension to the Ni Hf Re Ternary System written by Yan Ling and published by . This book was released on 2011 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Desk Handbook written by Hiroaki Okamoto and published by . This book was released on 2010-01-01 with total page 855 pages. Available in PDF, EPUB and Kindle. Book excerpt: Desk Handbook: Phase Diagrams for Binary Alloys, Second Edition is the perfect book for those who want just binary phase diagrams and crystal data. Nearly 2,500 binary alloy phase diagrams (one "best" diagram selected per system) and associated crystal structure data. Includes an "Introduction to Alloy Phase Diagrams" and an explanation of "Impossible and Improbable Forms of Binary Phase Diagrams." *Updates the First Edition by 10 years * Presents diagrams in consistent size * Shows the principal axis in atomic %, with a secondary axis in weight % * Includes an introductory article on phase diagrams and their use * Gives references to the original literature source

Download or read book THERMODYNAMIC MODELING AND FIRST PRINCIPLES CALCULATIONS written by and published by . This book was released on 2005 with total page 83 pages. Available in PDF, EPUB and Kindle. Book excerpt: The increased application of quantum mechanical-based methodologies to the study of alloy stability has required a re-assessment of the field. The focus is mainly on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio methods with their approximations, constraints, and limitations, recommendations are made for a good usage of first-principles codes with a set of qualifiers. Examples are given to illustrate the power and the limitations of ab initio codes. However, despite the ''success'' of these methodologies, thermodynamics of complex multi-component alloys, as used in engineering applications, requires a more versatile approach presently afforded within CALPHAD. Hence, in a second part, the links that presently exist between ab initio methodologies, experiments, and CALPHAD approach are examined with illustrations. Finally, the issues of dynamical instability and of the role of lattice vibrations that still constitute the subject of ample discussions within the CALPHAD community are revisited in the light of the current knowledge with a set of recommendations.

Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.

Download or read book Thermodynamic Modeling and First principles Calculations of the Cr Hf Y Ternary System written by Bradley Hasek and published by . This book was released on 2010 with total page 78 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis describes the thermodynamic modeling of the ternary Cr-Hf-Y system. Chromium, hafnium, and yttrium are all used as alloying elements in nickel superalloys. Nickel superalloys usually contain many different alloying elements, so there becomes a need to understand the phase equilibria of large, multicomponent systems. This can be accomplished by using the CALPHAD method of modeling. CALPHAD modeling requires experimental data to better model the system. In the absence of experimental data, first-principles calculations can be used to predict thermochemical data. Before modeling the Cr-Hf-Y system, the binary Cr-Hf, Cr-Y, and Hf-Y systems must be modeled. In the Cr-Y and Hf-Y system, there is limited experimental data, so first-principles calculations are done on the BCC and HCP solid solution phases using special quasirandom structures (SQS's) to model the disordered systems. The symmetry is also investigated to ensure symmetry is not lost during relaxation. Using the first-principles calculations, the enthalpy of mixing is used to model these systems. The Cr-Hf system is modeled with experimental data and with first-principles calculations done on the Laves phase. With the three binary systems modeled, the ternary system is then modeled without any experimental data present. Isothermal sections are presented from 1273 K to 2200 K.

Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book CALPHAD Calculation of Phase Diagrams A Comprehensive Guide written by N. Saunders and published by Elsevier. This book was released on 1998-06-09 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Computational Thermodynamics written by Hans Lukas and published by . This book was released on 2007-07-12 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book The Ringberg Workshop 2005 on Thermodynamic Modeling and First Principles Calculations written by and published by . This book was released on 2007 with total page 74 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Thermodynamic Modeling of the Pd S System Supported by First principles Calculations written by and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Phase Diagrams and Thermodynamic Modeling of Solutions written by Arthur D. Pelton and published by Academic Press. This book was released on 2018-09-19 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phase Diagrams and Thermodynamic Modeling of Solutions provides readers with an understanding of thermodynamics and phase equilibria that is required to make full and efficient use of these tools. The book systematically discusses phase diagrams of all types, the thermodynamics behind them, their calculations from thermodynamic databases, and the structural models of solutions used in the development of these databases. Featuring examples from a wide range of systems including metals, salts, ceramics, refractories, and concentrated aqueous solutions, Phase Diagrams and Thermodynamic Modeling of Solutions is a vital resource for researchers and developers in materials science, metallurgy, combustion and energy, corrosion engineering, environmental engineering, geology, glass technology, nuclear engineering, and other fields of inorganic chemical and materials science and engineering. Additionally, experts involved in developing thermodynamic databases will find a comprehensive reference text of current solution models. Presents a rigorous and complete development of thermodynamics for readers who already have a basic understanding of chemical thermodynamics Provides an in-depth understanding of phase equilibria Includes information that can be used as a text for graduate courses on thermodynamics and phase diagrams, or on solution modeling Covers several types of phase diagrams (paraequilibrium, solidus projections, first-melting projections, Scheil diagrams, enthalpy diagrams), and more

Download or read book Phase Equilibria Phase Diagrams and Phase Transformations written by Mats Hillert and published by Cambridge University Press. This book was released on 2007-11-22 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational tools allow material scientists to model and analyze increasingly complicated systems to appreciate material behavior. Accurate use and interpretation however, requires a strong understanding of the thermodynamic principles that underpin phase equilibrium, transformation and state. This fully revised and updated edition covers the fundamentals of thermodynamics, with a view to modern computer applications. The theoretical basis of chemical equilibria and chemical changes is covered with an emphasis on the properties of phase diagrams. Starting with the basic principles, discussion moves to systems involving multiple phases. New chapters cover irreversible thermodynamics, extremum principles, and the thermodynamics of surfaces and interfaces. Theoretical descriptions of equilibrium conditions, the state of systems at equilibrium and the changes as equilibrium is reached, are all demonstrated graphically. With illustrative examples - many computer calculated - and worked examples, this textbook is an valuable resource for advanced undergraduates and graduate students in materials science and engineering.

Download or read book NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species written by Bonnie J. McBride and published by . This book was released on 2002 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Zentropy written by Zi-Kui Liu and published by CRC Press. This book was released on 2024-08-23 with total page 855 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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®.

Download or read book First principles Calculations of Thermodynamic Properties and Phase Diagrams of Binary Substitutional Alloys written by Mark David Asta and published by . This book was released on 1993 with total page 526 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Heterogeneous Catalysts written by Wey Yang Teoh and published by John Wiley & Sons. This book was released on 2021-02-23 with total page 768 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.

Download or read book Modeling of Chemical Reactions written by R.W. Carr and published by Elsevier. This book was released on 2007-09-04 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book