Computational Materials Science

Computational Materials Science : Surfaces, Interfaces, Crystallization

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Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information on experiments, theory, and simulations concerning the surface roughening transition, kinetic roughening, nucleation kinetics, stability of crystal shapes, thin film formation, imperfect structure of small crystals, size dependent growth velocity, distribution coefficient at growth from alloy melts, superstructure ordering in the intermetallic compound.

Computational experiments described in the last chapter allow visualization of the course of many processes and better understanding of many key problems in Materials Science. There is a set of practical steps concerning computational procedures presented. Open access to executable files in the book make it possible for everyone to understand better phenomena and processes described in the book.
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Product details

  • Paperback | 388 pages
  • 152 x 229 x 20.32mm | 521.63g
  • United States
  • English
  • Reprint
  • 0128102470
  • 9780128102473

Table of contents

Chapter 1 Computer Modeling of Physical Phenomena and Processes

Chapter 2 Basic concepts of Theory of Phase Transformations

Chapter 3 Diffusion Problems of Crystal Growth: Methods of Numerical Solutions

Chapter 4 Structure of the Boundary Surfaces

Chapter 5 Adsorption. The Gibbs Adsorption Equation

Chapter 6 Simulation Techniques for Atomic Systems

Chapter 7 The Surface Processes During Crystallization

Chapter 8 Modern Simulations by the Molecular Dynamics Method

Chapter 9 Computational Experiments in Materials Science (Demonstrative Programs Handling)
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Review quote

"This book is an excellent summary of principles of computational modeling of physical phenomena in materials science, especially in surfaces, interfaces, and crystallization."--MRS Bulletin,November 2014
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