Computer Simulations of Dislocations (Oxford Series on Materials Modelling)

Bulatov, Vasily/ Cai, Wei

Oxford University Press（2006/11発売）

• 製本 Hardcover:ハードカバー版／ページ数 300 p.
• 言語 ENG
• 商品コード 9780198526148
• DDC分類 548.842

基本説明

Presents a variety of methods for computer simulations of crystal defects in the form of "numerical recipes", complete with computer codes and analysis tools.

Full Description

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.

Contents

1. Introduction to crystal dislocations ; Atomistic Models ; 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 ; PART 2 ; Continuum Models ; 8. Peierls-Nabarro model of dislocations ; 9. Kinetic Monte Carlo method ; 10. Line Dislocation Dynamics ; 11. The Phase Field method