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 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 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 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 Ultra High Temperature Materials I written by Igor L. Shabalin and published by Springer. This book was released on 2014-05-16 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: This exhaustive work in three volumes with featuring cross-reference system provides a thorough overview of ultra-high temperature materials – from elements and chemical compounds to alloys and composites. Topics included are physical (crystallographic, thermodynamic, thermo-physical, electrical, optical, physico-mechanical, nuclear) and chemical (solid-state diffusion, interaction with chemical elements and compounds, interaction with gases, vapours and aqueous solutions) properties of the individual physico-chemical phases and multi-phase materials with melting (or sublimation) points over or about 2500 °C. The first volume focuses on carbon (graphite/graphene) and refractory metals (W, Re, Os, Ta, Mo, Nb, Ir). The second and third volumes are dedicated solely to refractory (ceramic) compounds (oxides, nitrides, carbides, borides, silicides) and to the complex materials – refractory alloys, carbon and ceramic composites, respectively. It will be of interest to researchers, engineers, postgraduate, graduate and undergraduate students in various disciplines alike. The reader is provided with the full qualitative and quantitative assessment for the materials, which could be applied in various engineering devices and environmental conditions at ultra-high temperatures, on the basis of the latest updates in the field of physics, chemistry, materials science, nanotechnology and engineering.
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 High Entropy Alloys written by Michael C. Gao and published by Springer. This book was released on 2016-04-27 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a systematic and comprehensive description of high-entropy alloys (HEAs). The authors summarize key properties of HEAs from the perspective of both fundamental understanding and applications, which are supported by in-depth analyses. The book also contains computational modeling in tackling HEAs, which help elucidate the formation mechanisms and properties of HEAs from various length and time scales.
Download or read book Modelling Thermodynamics of Alloys for Fusion Application written by D. Crowson and published by . This book was released on 2006 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: This research has two main objectives: (1) On one side is the development of computational tools to evaluate alloy properties, using the information contained in thermodynamic functions to improve the ability of classic potentials to account for complex alloy behavior. (2) On the other hand, to apply the tools so developed to predict properties of alloys under irradiation. Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In this work we develop a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to predict the implications of the ab initio results of formation energy on the phase diagram of this alloy.
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 Alloys and Intermetallic Compounds written by Cristina Artini and published by CRC Press. This book was released on 2017-07-12 with total page 267 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the role of modeling in the design of alloys and intermetallic compounds. It includes an introduction to the most important and most used modeling techniques, such as CALPHAD and ab-initio methods, as well as a section devoted to the latest developments in applications of alloys. The book emphasizes the correlation between modeling and technological developments while discussing topics such as wettability of Ultra High Temperature Ceramics by metals, active brazing of diamonds to metals in cutting tools, surface issues in medicine, novel Fe-based superconductors, metallic glasses, high entropy alloys, and thermoelectric materials.
Download or read book High Performance Ferrous Alloys written by Radhakanta Rana and published by Springer Nature. This book was released on 2020-12-18 with total page 673 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current state of understanding of emerging iron alloys and high-alloy ferrous systems, in comparison with some conventional steels, is compiled in this single volume to further their development. While most of the conventional steels are produced routinely today, many advanced high strength steels and iron-based alloys are still in the laboratory stage. The iron-based emerging alloys can yield high levels of mechanical and physical properties due to their new alloy concepts and novel microstructures leading to multiple benefits of their use in terms of sustainability and environmental impact. This book contains introductory chapters that present the requisite background knowledge on thermodynamics, phase diagrams, and processing routes used for the ferrous alloys to enable the readers a smooth understanding of the main chapters. Then, an overview of the conventional microalloyed steels and advanced high strength steels is given to present the benchmark of the existing steels and ferrous alloys manifesting their current state-of-the-art in terms of physical metallurgy and engineering applications. Subsequent chapters detail novel, emerging ferrous alloys and high-alloy ferrous systems. Summarizes the state-of-the-art of emerging iron-based alloys and the new processing and physical metallurgy-related developments of high-alloy iron systems; Explores new iron-based systems driven by the need for new properties, enhanced performance, sustainable processes and educed environmental impact; Compiles cutting-edge research on the progress of materials science of iron-based systems, from physical metallurgy to engineering applications, and possible avenues for future research.
Download or read book Computational Quantum Physics and Chemistry of Nanomaterials written by Mojmír Šob and published by MDPI. This book was released on 2021-04-01 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field
Download or read book Statics and Dynamics of Alloy Phase Transformations written by Patrice E.A. Turchi and published by Springer. This book was released on 2012-11-05 with total page 737 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of phase transformations in substitutional alloys, including order disorder phenomena and structural transformations, plays a crucial role in understanding the physical and mechanical properties of materials, and in designing alloys with desired technologically important characteristics. Indeed, most of the physical properties, including equilibrium properties, transport, magnetic, vibrational as well as mechanical properties of alloys are often controlled by and are highly sensitive to the existence of ordered compounds and to the occurrence of structural transformations. Correspondingly, the alloy designer facing the task of processing new high-performance materials with properties that meet specific industrial applications must answer the following question: What is the crystalline structure and the atomic configuration that an alloy may exhibit at given temperature and concentration? Usually the answer is sought in the phase-diagram of a relevant system that is often determined experimentally and does not provide insight to the underlying mechanisms driving phase stability. Because of the rather tedious and highly risky nature of developing new materials through conventional metallurgical techniques, a great deal of effort has been expended in devising methods for understanding the mechanisms contrOlling phase transformations at the microscopic level. These efforts have been bolstered through the development of fully ab initio, accurate theoretical models, coupled with the advent of new experimental methods and of powerful supercomputer capabilities.
Download or read book The Computational Modeling of Alloys written by and published by . This book was released on 2007 with total page 17 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 High Entropy Materials written by Krishanu Biswas and published by Springer Nature. This book was released on 2022-11-22 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a detailed overview of high entropy materials and alloys, discussing their structure, the processing of bulk and nanostructured alloys as well as their mechanical and functional properties and applications. It covers the exponential growth in research which has occurred over the last decade, discussing novel processing techniques, estimation of mechanical, functional and physical properties, and utility of these novel materials for various applications. Given the expanding scope of HEAs in ceramics, polymers, thin films and coating, this book will be of interest to material scientists and engineers alike.
Download or read book Complex Inorganic Solids written by Patrice E. A. Turchi and published by Springer Science & Business Media. This book was released on 2007-12-31 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the key aspects of this volume is to cut across the traditional taxonomy of disciplines in the study of alloys. Hence there has been a deliberate attempt to integrate the different approaches taken towards alloys as a class of materials in different fields, ranging from geology to metallurgical engineering. The emphasis of this book is to highlight commonalities between different fields with respect to how alloys are studied. The topics in this book fall into several themes, which suggest a number of different classification schemes. We have chosen a scheme that classifies the papers in the volume into the categories Microstructural Considerations, Ordering, Kinetics and Diffusion, Magnetic Considerations and Elastic Considerations. The book has juxtaposed apparently disparate approaches to similar physical processes, in the hope of revealing a more dynamic character of the processes under consideration. This monograph will invigorate new kinds of discussion and reveal challenges and new avenues to the description and prediction of properties of materials in the solid state and the conditions that produce them.
