Computer simulations of dislocations. (English) Zbl 1119.74001

Oxford Series on Materials Modelling 3. Oxford: Oxford University Press (ISBN 978-0-19-852614-8/hbk). xvi, 284 p. (2006).
This book is intended mainly for the students interested in computer simulations in a wide context of material physics. The other group or readers that can benefit from this book are researches who are already active in the field of material simulations. The book presents a multitude of methods, some mature and some in their infancy, for computer simulation of crystal dislocations. The authors focus on a single physical object, the dislocation, and use it as a common basis for laying out the ideas behind diverse computational methods. This book regards crystal dislocations as a microcosm of computational material sciences, and focuses on computational details rather than on the physics. The practical aspect of this book is that it is a ‘how to’ text written in the style of numerical recipes.
The book consists of 46 sections organized into 11 chapters. Chapter 1 gives a brief introduction to dislocation physics, and the rest of the chapters is organized in an ascending order of length and time scales. Chapters 2 through 7 comprise the first part of the book, covering the atomistic simulation of dislocations. The second part contains Chapters 8 through 11, dealing with continuum simulation approaches.
Chapter 2 (Fundamentals of atomistic simulations) opens Part I (Atomistic models) and discusses the basic ideas of atomistic methods presented in a general context of material simulations irrespective of dislocations. The more detailed discussion of simulation methods and their application to dislocation simulations begins in Chapter 3 (Case study of static simulation) and continues through Chapters 4 (Case study of dynamic simulation), 5 (More about periodic boundary conditions), 6 (Free energy calculations) and 7 (Finding transitions pathways). All methods discussed in Part I are applicable in a wide range of computational material sciences, but are discussed here in a specific context of dislocation simulations.
Part II (Continuum models) contains Chapter 8 through 11. Chapter 8 discusses the so-called Peierls-Nabarro model that is a hybrid atomistic-continuum approach to describe the dislocation core properties. Developed specifically for dislocations, this model presents a transparent connection between atomistic and continuum descriptions of dislocations covered in Parts I and II, respectively. Chapter 9 (Kinetic Monte Carlo method) presents an approach to model the dislocation behavior over long length and time scales that are not accessible to direct atomistic simulations. Although its application to dislocations has its specific aspects, the kinetic Monte Carlo method is quite general and applicable in a much wider context of material simulations. The purpose of the line dislocations dynamics method discussed in Chapter 10 (Line dislocation dynamics) is to model the collective behavior of many dislocations. This is a relatively new approach that has generated enough interest in the material modeling community. Chapter 11 (Phase-field method) presents an alternative approach to model multiple dislocations, that is especially well suited to model the co-evolution of dislocations and alloy phases.


74-02 Research exposition (monographs, survey articles) pertaining to mechanics of deformable solids
74S30 Other numerical methods in solid mechanics (MSC2010)
74A60 Micromechanical theories