Computational Materials Science

Surfaces, Interfaces, Crystallization


  • A.M. Ovrutsky, Oles Gonchar Dnipropetrovs'k National University, Ukraine
  • A. S Prokhoda, Oles Gonchar Dnipropetrovs'k National University, Ukraine
  • M.S. Rasshchupkyna, Max Planck Institute for Intelligent Systems, Germany

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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Book information

  • Published: November 2013
  • Imprint: ELSEVIER
  • ISBN: 978-0-12-420143-9


"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

Table of Contents

Chapter 1 Computer Modeling of Physical Phenomena and Processes

1.1. Application of Computers in Physics

1.2. Determination of Statistical Characteristics of Systems by the Monte Carlo Method

1.3. The method of molecular dynamics and its application

Chapter 2 Basic concepts of Theory of Phase Transformations

2.1. Method of thermodynamic functions

2.2. Thermodynamic functions of one-component systems

2.3. Conditions of equilibrium in the thermodynamic system

2.4. Equilibrium conditions for multi-phase systems

2.5. Different types of phase transformations

2.6. Influence of the interfacial tension on crystallization of liquids

2.7. Phenomena connected with formation of solutions

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

3.1. Differential Equations for the Heat and Mass Transport Processes

3.2. Boundary Value Problems

3.3. Analytical Solutions of Heat and Mass Transport Problems for Crystal Growth

3.4. Numerical Solution for Heat and Mass Transport Problems

Chapter 4 Structure of the Boundary Surfaces

4.1. Surface Phenomena

4.2. The Major Discoveries Contributed Development of Surface Science

4.3. On the Experimental Research Techniques of Surfaces

4.4. Features of the Surface Phase Transitions

4.5. Reconstruction

4.6. Transition from an Atomically Smooth to an Atomically Rough Surface Structure

4.7. Surface Melting

Chapter 5 Adsorption. The Gibbs Adsorption Equation

5.1. Adsorption on Solid Surfaces

5.2. The Gibbs Adsorption Equation

Chapter 6 Simulation Techniques for Atomic Systems

6.1 Nonclassical Potentials of Atomic Interaction

6.2. Finding the Equilibrium Structures by the Monte Carlo Method and Their Analysis

6.3. Kinetic Monte Carlo Modeling

6.4. Particularities in Application of the Molecular Dynamics Method in Case of Phase Transitions

Chapter 7 The Surface Processes During Crystallization

7.1. Surface Energy and Equilibrium Forms of Crystals

7.2. Atomic Structure of Crystal Surfaces

7.3. The Surface Kinetics

7.4. Formation of Thin Films

7.5. Shapes of Crystal Growth and Their Stability

7.6. Development of cellular structure during directional solidification

Chapter 8 Modern Simulations by the Molecular Dynamics Method

8.1. Cluster Structure of Supercooled Liquids and Glasses

8.2. Nucleation Kinetics

8.3. Imperfect Structures of Small Crystallization Centers

8.4. Crystal Growth Kinetics in MD Models

8.5. New MD Results on Crystallization from Alloy Melts

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

9.1. Diffusion in Solids

9.2. Stefan’s Problem of Ice Growth

9.3. Growth of a Spherical Crystal from a Binary Melt

9.4. Crystallization after Laser Processing of a Metal Surface

9.5. Directional Solidification

9.6. Ising’s Model

9.7. Adsorption

9.8. Determination of the Equilibrium Structure by the Monte Carlo Method

9.9. Modeling of Crystal Growth by the Monte Carlo Method

9.10. The Method of Molecular Dynamics

9.11. Fractal Dimension and Renormalization

9.12. Complex Analysis of Microstructures

9.13. How to Prepare Directives for Simulation