Molecular Mechanisms in Materials

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.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“A remarkable text that brings together deep insights into methods and their foundations with critical applications and case studies. The book is an immersive journey into what has been accomplished, what the frontiers are, and what is left to do for future explorations. This book should be on the reading list of anyone working in the field—at any career stage.”
—Markus Buehler, McAfee Professor of Engineering, MIT; author of BiomateriomicsSidney Yip is Professor Emeritus of Nuclear Science and Engineering and Materials Science and Engineering at the Massachusetts Institute of Technology.