Download or read book AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS written by P. A. Turchi and published by . This book was released on 2004 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio electronic structure methods can supplement CALPHAD in two major ways for subsequent applications to stability in complex alloys. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics {acute a} la CALPHAD. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys.
Download or read book THERMODYNAMICS OF MATERIALS written by P. A. Turchi and published by . This book was released on 2004 with total page 8 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanical-based (or ab initio) methods are used to predict the stability properties of materials although their application is limited to relatively simple systems in terms of structures and number of alloy components. However thermodynamics of complex multi-component alloys requires a more versatile approach afforded within the CALPHAD formalism. Despite its success, the lack of experimental data very often prevents the design of robust thermodynamic databases. After a brief survey of ab initio methodologies and CALPHAD, it will be shown how ab initio electronic structure methods can supplement in two ways CALPHAD for subsequent applications. The first one is rather immediate and concerns the direct input of ab initio energetics in CALPHAD databases. The other way, more involved, is the assessment of ab initio thermodynamics '{acute a} la CALPHAD'. It will be shown how these results can be used within CALPHAD to predict the equilibrium properties of multi-component alloys. Finally, comments will be made on challenges and future prospects.
Download or read book CALPHAD and Alloy Thermodynamics written by Patrice E. A. Turchi and published by Minerals, Metals, & Materials Society. This book was released on 2002 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: These proceedings emphasize all theoretical aspects of computational thermodynamics and kinetics and their impact on the science of alloys and materials design. The book offers an assesment of the CALPHAD (Calculation of Phase Diagrams) approach pioneered by Larry Kaufman.
Download or read book Application of Ab Initio and CALPHAD Thermodynamics to Mo Ta W Alloys written by and published by . This book was released on 2004 with total page 42 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio aided CALPHAD Thermodynamic Modeling for the Mo V and Mo Zr Binary Systems written by and published by . This book was released on 2015 with total page 109 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Springer Handbook of Materials Measurement Methods written by Horst Czichos and published by Springer Science & Business Media. This book was released on 2007-04-13 with total page 1215 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Handbook compiles advanced methods for materials measurement and characterization from the macroscopic to the nano-scale. Materials professionals need not only handbooks of materials data but clear guidelines and standards for how to measure the full spectrum of materials characteristics of new materials ans systems. Since materials science forms a bridge between the more traditonal fields of physics, engineering, and chemistry, unifying the varying perspectives and covering the full gamut of properties also serves a useful purpose. This handbook is the first dedicated to these practical and important considerations.
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 Thermodynamics of Crystalline Materials written by Jean-Claude Tedenac and published by Springer Nature. This book was released on with total page 95 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 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 Materials Issues for Generation IV Systems written by Véronique Ghetta and published by Springer Science & Business Media. This book was released on 2008-04-23 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Global warming, shortage of low-cost oil resources and the increasing demand for energy are currently controlling the world's economic expansion while often opposing desires for sustainable and peaceful development. In this context, atomic energy satisfactorily fulfills the criteria of low carbon gas production and high overall yield. However, in the absence of industrial fast-breeders the use of nuclear fuel is not optimal, and the production of high activity waste materials is at a maximum. These are the principal reasons for the development of a new, fourth generation of nuclear reactors, minimizing the undesirable side-effects of current nuclear energy production technology while increasing yields by increasing operation temperatures and opening the way for the industrial production of hydrogen through the decomposition of water. The construction and use of such reactors is hindered by several factors, including performance limitations of known structural materials, particularly if the life of the projected systems had to extend over the periods necessary to achieve low costs (at least 60 years). This book collects lectures and seminars presented at the homonymous NATO ASI held in autumn 2007 at the Institut d’Etudes Scientifiques in Cargèse, France. The adopted approach aims at improving and coordinating basic knowledge in materials science and engineering with specific areas of condensed matter physics, the physics of particle/matter interaction and of radiation damage. It is our belief that this methodology is crucially conditioning the development and the industrial production of new structural materials capable of coping with the requirements of these future reactors.
Download or read book Nanoalloys written by Florent Calvo and published by Elsevier. This book was released on 2020-06-26 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoalloys, Second Edition, provides a self-contained reference on the physics and chemistry of nanoscale alloys, dealing with all important aspects that range from the theoretical concepts and the practical synthesis methods to the characterization tools. The book also covers modern applications of nanoalloys in materials science, catalysis or nanomedicine and discusses their possible toxicity. Covers fundamentals and applicative aspects of nanoalloys in a balanced presentation, including theoretical and experimental perspectives Describes physical and chemical approaches, synthesis and characterization tools Illustrates the potential benefit of alloying on various applications ranging from materials science to energy production and nanomedicine Updates and adds topics not fully developed at the time of the 1st edition, such as toxicity and energy applications
Download or read book Computational Design of Engineering Materials written by Yong Du and published by Cambridge University Press. This book was released on 2023-04-30 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.
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 Multicomponent Silicides for Thermoelectric Materials written by Jean-Claude Tedenac and published by Springer. This book was released on 2017-06-02 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of the current state of the art in silicon compounds for thermoelectric applications. Silicides are materials with good initial thermoelectric properties, which can be enhanced through tuning of their micro- and macrostructure. These compounds present various conduction mechanisms and complex band structures. Moreover, some are isotropic, and others anisotropic, which is highly beneficial for device tailoring. Silicides are a particularly attractive material for sensors, thermoelectric generators, and other applications because they are environmentally friendly, abundant, and low cost. This concise volume covers fundamentals and applications for an audience of materials scientists, chemists, solid-state physicists, and engineers.
Download or read book Principles Of Classical Thermodynamics Applied To Materials Science written by Didier De Fontaine and published by World Scientific. This book was released on 2019-06-04 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to present Classical Thermodynamics in a unified way, from the most fundamental principles to non-uniform systems, thereby requiring the introduction of coarse graining methods, leading for instance to phase field methods. Solutions thermodynamics and temperature-concentration phase diagrams are covered, plus also a brief introduction to statistical thermodynamics and topological disorder. The Landau theory is included along with a general treatment of multicomponent instabilities in various types of thermodynamic applications, including phase separation and order-disorder transitions. Nucleation theory and spinodal decomposition are presented as extreme cases of a single approach involving the all-important role of fluctuations.In this way, it is hoped that this coverage will reconcile in a unified manner techniques generally presented separately in physics and materials texts.
