Mesoscopic Dynamics of Fracture: Computational Materials Design

Front Matter....Pages I-IX
Front Matter....Pages 1-1
Challenge to Mesoscopic Dynamics of Fracture....Pages 2-11
Large-Scale Atomistic Simulations of Fracture....Pages 12-33
Front Matter....Pages 35-35
Nanoscopic Modelling of the Adhesion, Indentation and Fracture Characteristics of Metallic Systems via Molecular Dynamics Simulations....Pages 36-48
Simulation of Dislocation Core, Plastic Deformation and Fracture in Metallic Crystals....Pages 49-62
Molecular Dynamics Analysis of Nanometric Metal Cutting Mechanism....Pages 63-75
Molecular Dynamics Simulation of Tensile Deformation in Amorphous Zr 67 Ni 33 Alloy....Pages 76-87
Molecular Dynamics Study on Fracture Mechanism of Fe-Amorphous Metal (J Integral near Mode I Crack Tip)....Pages 88-98
Front Matter....Pages 99-99
Instability Analyses of Stress-Induced Phase Transformation....Pages 100-110
Propagation Dynamics of Fractal Cracks....Pages 111-119
Criteria for Nucleation of a Dislocation and a Cleavage Crack in a Nickel Single Crystal Based on Molecular Dynamics....Pages 120-130
Front Matter....Pages 131-131
Atomic Migration and Dynamic Rearrangement near Al Grain Boundary....Pages 132-142
Discrete Dislocation Dynamics Study on Distribution of Dislocations and Stress Field near Crack Tip....Pages 143-154
A Molecular Dynamics Study on the High Temperature Deformation of Zirconia Polycrystals....Pages 155-164
Front Matter....Pages 165-165
 Ab Initio Calculations of SiC Grain Boundaries and SiC/Al Interfaces....Pages 166-175
 Ab initio Tensile Testing Simulation of Al, AlN and Al/AlN Composite....Pages 176-184
Electronic Structure Approach to Hydrogen Embrittlement in fcc Transition Metals....Pages 185-194
Catastrophic Transformation of Electron Stress and Electron Stiffness Parameter on Metal and Semiconductor....Pages 195-209
An All-electron First-principles Molecular Dynamics Method and a Possibility of its Application to Atomistically Distorted Systems....Pages 210-219
Front Matter....Pages 221-221
Pressure Calculation Scheme in a Small Control Volume....Pages 222-228
Accelerated Molecular Dynamics Method....Pages 229-238
Front Matter....Pages 221-221
Program Tuning for Large-Scale Simulations in Computational Materials Science....Pages 239-248
Back Matter....Pages 249-254