This book is an excellent summary of principles of computational modeling of physical phenomena in materials science, especially in surfaces, interfaces, and crystallization. Modern technology development allows people to simulate highly complicated systems with lots of variables and nonlinearities associated with design, synthesis, processing, characterization, and utilization. The field is very broad to include everything in one book, thus this book is specifically focused on establishing kinematics and dynamics models at a molecular level, which should attract a large number of readers who specialize in such fields, for providing appropriate guidance for their studies and research.
The book comprises nine chapters. Chapter 1 is an overview of the scope of computational modeling and the two simulation methods: Monte Carlo and molecular dynamics. The mathematical algorithms, boundary conditions, and their applications are introduced. This chapter clearly defines how to apply each model to different applications. Chapter 2 summarizes high-level thermodynamics of one-component and multicomponent systems, including phase transformation, solution, crystallization, and a little bit of interfacial tension. This chapter contains most equations necessary for solving thermodynamics problems, but the chapter title, “Basic Concepts of Theory of Phase Transformations,” is slightly narrower than the content it covers. Chapter 3 introduces kinetics theories during the crystal growth process. Chapters 4, 5, and 6 cover the intermolecular reactions on surfaces. Chapter 7 continues the introduction of nucleation of crystals from surface energy and kinetics standpoints, mainly using the Monte Carlo method. Chapter 8 gives a good introduction to the application of molecular dynamics to nucleation, crystal growth, and defects for short- and long-range ordered structures. Finally, chapter 9 presents many examples on how to apply those theories to mathematical models. Each example includes detailed background and the necessary programming codes for the model. Some recommended experiments are also given to illustrate each example.
The book does not cover all aspects of simulation in materials science, but the authors have successfully focused and condensed the content on atomic surface phenomena and processes of crystallization by incorporating computational simulation methods. The highly concentrated content in each chapter and well-illustrated examples make it a useful handbook or textbook for researchers or postgraduate students with a certain level of materials physics and chemistry background.
Reviewer: Yan Hongof General Electric, USA.
