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Author: Zi-Kui Liu
Publisher: Cambridge University Press
Published: 2016-06-30
Total Pages: 261
ISBN-13: 0521198968
DOWNLOAD EBOOKIntegrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.
Author: Zi-Kui Liu
Publisher: Cambridge University Press
Published: 2016-06-30
Total Pages: 261
ISBN-13: 1316552713
DOWNLOAD EBOOKThis 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.
Author: H. L. Lukas
Publisher:
Published: 2007-07-12
Total Pages: 342
ISBN-13:
DOWNLOAD EBOOKPhase 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.
Author: Karl K. Irikura
Publisher:
Published: 1998
Total Pages: 488
ISBN-13:
DOWNLOAD EBOOKComprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR
Author: Chris Kempes
Publisher: Seminar
Published: 2018-09
Total Pages: 500
ISBN-13: 9781947864184
DOWNLOAD EBOOKWhy do computers use so much energy? What are the fundamental physical laws governing the relationship between the precise computation run by a system, whether artificial or natural, and how much energy that computation requires? This volume integrates concepts from diverse fields, cultivating a modern, nonequilibrium thermodynamics of computation.
Author: Sebastian Deffner
Publisher: Morgan & Claypool Publishers
Published: 2019-07-02
Total Pages: 132
ISBN-13: 1643276581
DOWNLOAD EBOOKThis book provides an introduction to the emerging field of quantum thermodynamics, with particular focus on its relation to quantum information and its implications for quantum computers and next generation quantum technologies. The text, aimed at graduate level physics students with a working knowledge of quantum mechanics and statistical physics, provides a brief overview of the development of classical thermodynamics and its quantum formulation in Chapter 1. Chapter 2 then explores typical thermodynamic settings, such as cycles and work extraction protocols, when the working material is genuinely quantum. Finally, Chapter 3 explores the thermodynamics of quantum information processing and introduces the reader to some more state of-the-art topics in this exciting and rapidly developing research field.
Author: Taiji Nishizawa
Publisher: ASM International
Published: 2008-01-01
Total Pages: 286
ISBN-13: 1615031286
DOWNLOAD EBOOKAuthor: W.G. Hoover
Publisher: Elsevier
Published: 2012-12-02
Total Pages: 330
ISBN-13: 0444596593
DOWNLOAD EBOOKComputational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possible examples. Thermodynamics, based on the ideal gas thermometer, is related to Gibb's statistical mechanics through the use of Nosé-Hoover heat reservoirs. These reservoirs use integral feedback to control temperature. The same approach is carried through to the simulation and analysis of nonequilibrium mass, momentum, and energy flows. Such a unified approach makes possible consistent mechanical definitions of temperature, stress, and heat flux which lead to a microscopic demonstration of the Second Law of Thermodynamics directly from mechanics. The intimate connection linking Lyapunov-unstable microscopic motions to macroscopic dissipative flows through multifractal phase-space structures is illustrated with many examples from the recent literature. The book is well-suited for undergraduate courses in advanced thermodynamics, statistical mechanic and transport theory, and graduate courses in physics and chemistry.
Author: Koenraad George Frans Janssens
Publisher: Academic Press
Published: 2010-07-26
Total Pages: 359
ISBN-13: 0080555497
DOWNLOAD EBOOKComputational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use. - Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material - Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling
Author: Yong Du
Publisher: Cambridge University Press
Published: 2023-04-30
Total Pages: 499
ISBN-13: 1108494102
DOWNLOAD EBOOKPresenting the fundamentals, key multiscale methods, and case studies for computational design of engineering materials.
