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Informationen zum Autor Sidney Yip Klappentext "This book introduces students and non-specialists to the study of material behaviors at the molecular level and their impact on macroscopic properties"-- Zusammenfassung A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control. Inhaltsverzeichnis Preface ix Prologue: Computational Materials xiii I Liquid Fluctuations Essay 1 Space-Time Correlations 3 Essay 2 Atomistic Simulations: A Primer 25 Essay 3 Particle Localization 39 II Melting Scenarios Essay 4 Elastic-Melting Instability 57 Essay 5 Crystal-Melting Kinetics 69 III Strength, Deformation, Toughness Essay 6 Atomistic Measures: Strength and Deformation 81 Essay 7 Ideal Shear Strength 111 Essay 8 Fracture Dynamics 121 Essay 9 Interface Strength 133 IV Viscous Relaxation Essay 10 Metadynamics Simulation: Viscous Liquids 143 Essay 11 Glass Transition 165 Essay 12 Strain-Rate Effects 185 V Soft-Matter Rheology Essay 13 Amorphous Creep Mechanisms 197 Essay 14 Dynamical Yielding 217 Essay 15 Shear-Flow Regimes 231 Epilogue: Toward Materials Complexity: Dynamical Heterogeneities 249 Index 255...
