This book introduces a recent development in the theoretical research into the dynamic behaviour of fracture. This field is really a new trend in mechanical engineering and because of the interdisciplinary applications, physicists and materials scientists are also interested in the subject. The book has a review paper and about 20 high-level contributions. The main benefit to the reader is in showing how the recent development of molecular dynamics and other state-of-the-art methods can really solve the important problem of fracture from the atomic level.
Part 1 General Reviews 1(34) Challenge to Mesoscopic Dynamics of Fracture 2(10) Hiroshi Kitagawa Large-Scale Atomistic Simulations of Fracture 12(23) Luc T. Wille Part 2 Deformation and Fracture 35(64) Nanoscopic Modelling of the Adhesion, Indentation and Fracture Characteristics of Metallic Systems via Molecular Dynamics Simulations 36(13) H. Rafii-Tabar Simulation of Dislocation Core, Plastic Deformation and Fracture in Metallic Crystals 49(14) Masao Doyama Molecular Dynamics Analysis of Nanometric Metal Cutting Mechanism 63(13) Shoichi Shimada Naoya Ikawa Molecular Dynamics Simulation of Tensile Deformation of Amorphous Zr67Ni33 Alloy 76(12) Tomoyasu Aihara, Jr. Yoshiyuki Kawazoe Molecular Dynamics Study on Fracture Mechanism of Fe-Amorphous Metal (J Integral near Mode I Crack Tip) 88(11) Keiko Nakatani Akihirio Nakatani Hiroshi Kitagawa Part 3 Criteria for Fracture 99(32) Instability Analyses of Stress-Induced Phase Transformation 100(11) Yoji Shibutani Propagation Dynamics of Fractal Cracks 111(9) Igor L. Maksimov Criteria for Nucleation of a Dislocation and a Cleavage Crack in a Nickel Single Crystal Based on Molecular Dynamics 120(11) Takayuki Kitamura Kisaragi Yashiro Ryuichi Ohtani Part 4 Defects and Interfaces 131(34) Atomic Migration and Dynamic Rearrangement near Al Grain Boundary 132(11) Ken-ichi Saitoh Hiroshi Kitagawa Discrete Dislocation Dynamics Study on Distribution of Dislocations and Stress Field near Crack Tip 143(12) Akihiro Nakatani Hiroshi Kitagawa Makoto Sugizaki A Molecular Dynamics Study on the High Temperature Deformation of Zirconia Polycrystals 155(10) Hiroshi Ogawa Part 5 Electronic Structure Calculations 165(56) Ab Initio Calculations of SiC Grain Boundaries and SiC/Al Interfaces 166(10) Masanori Kohyama John Hoekstra Ab Initio Tensile Testing Simulation of Al, AIN and Al/AIN Composite 176(9) Shigenobu Ogata Hiroshi Kitagawa Electronic Structure Approach to Hydrogen Embrittlement in fcc Transition Metals 185(10) S. Shimamura S. Tanimori Catastrophic Transformation of Electron Stress and Electron Stiffness Parameter on Metal and Semiconductor 195(15) Shigeo Kotake Hiroyuki Kimata Takashi Aoki Yasuyuki Suzuki Masafumi Senoo An All-Electron First-Principles Molecular Dynamics Method and a Possibility of its Application to Atomistically Distorted Systems 210(11) Kaoru Ohno Yutaka Maruyama Hiroshi Kamiyama Eizo Bei Keiichiro Shiga Zhi-Qiang Li Keivan Esfarjani Yoshiyuki Kawazoe Part 6 New Computational Methods 221(28) Pressure Calculation Scheme in a Small Control Volume 222(7) Tamio Ikeshoji Accelerated Molecular Dynamics Method 229(10) Masuhiro Mikami Program Tuning for Large-Scale Simulations in Computational Materials Science 239(10) Hiroshi Mizuseki Ryoji Sahara Zhi-Qiang Li Kaoru Ohno Yoshiyuki Kawazoe Subject Index 249
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