Computer Simulations of Dislocations

This book presents a broad collection of models and computational methods - from atomistic to continuum - applied to crystal dislocations. Its purpose is to help students and researchers in computational materials sciences to acquire practical knowledge of relevant simulation methods. Because their behavior spans multiple length and time scales, crystal dislocations present a common ground for an in-depth discussion of a variety of computational approaches, including their relative strengths, weaknesses and inter-connections. The details of the covered methods are presented in the form of 'numerical recipes' and illustrated by case studies. A suite of simulation codes and data files is made available on the book's website to help the reader 'to learn-by-doing' through solving the exercise problems offered in the book.

1 - Introduction to Crystal Dislocations
2 - Fundamentals of Atomistic Simulations
3 - Case Study of Static Simulation
4 - Case Study of Dynamic Simulation
5 - More about Periodic Boundary Conditions
6 - Free-energy Calculations
7 - Finding Transition Pathways
8 - Peierls-Nabarro model of dislocations
9 - Kinetic Monte Carlo method
10 - Line Dislocation Dynamics
11 - Phase Field method

Vasily V Bulatov, Lawrence Livermore National Laboratory Education: B. Sc., theoretical physics, Moscow Physical Engineering Inst. (1979) Ph. D., materials physics, USSR Academy of Sciences (1986) Appointments: Senior scientist, Inst. of Chemical Physics, Moscow (1997) Research scientist, Massachusetts Institute of Technology (1990-1998) Visiting scientist, Harvard University (1996-1997) Staff scientist, senior scientist, Lawrence Livermore National Laboratory (1999-present) Awards: William and Mary Greve Foundation fellow (1990), Alcoa Foundation Award (1996), UK Institute of Physics fellow (2001) Wei Cai, Department of Mechanical Engineering, Stanford University Education: B.Sc., optoelectronics, Huazhong University, PRC (1995) Ph. D., nuclear engineering, Massachusetts Institute of Technology (2001) Appointments: Lawrence Fellow, Lawrence Livermore National Laboratory (2001-2004) Assistant Professor, Stanford University (2004-present) Awards: Manson Benedict Fellow, Department of Nuclear Engineering, MIT (1999) Graduate Student Award, Materials Research Society (2000) The Lawrence Fellowship, Lawrence Livermore National Laboratory (2001) Presidential Early Career Award for Scientists and Engineers (2004) Frederick E. Terman Fellowship, Stanford University (2004-2007)