Handbook of Materials Modeling: Applications: Current and Emerging Materials

ISBN-13: 9783319446790 / Angielski / Twarda / 2020 / 2897 str.

Sidney Yip; Wanda Andreoni

Opis

The Handbook of Materials Modeling is a four-volume major reference for computational material scientists, serving a steadily growing community at the intersection of two mainstreams of global research, materials technology and computational science. Since its first publication in 2006 it has set a standard toward defining the broad community and stimulating its growth. The second edition reflects the significant developments that have occurred in all aspects of computational materials research, ranging from fundamental concepts to increasingly more realistic models and more powerful multiscale simulation methods in the intervening 10 years. This new edition has a three-fold objective: - Strengthen the foundational attributes of materials theory, modeling and simulation wherever appropriate.- Broaden the scope of HMM to include challenges and opportunities in emerging areas of interdisciplinary interest.- Focus on applications to demonstrate and expand on the capabilities of current models and simulation methods. The Handbook is organized in two parts. This is Part II: Applications. This part is focused on materials of current and emerging interest. By applications we mean new studies showing, in particular, the impact of diverse computational methods on understanding the physics of complex new unconventional materials, and presenting a critical assessment of algorithms and models in predicting the behavior of real materials.

Spis treści

Applications of Materials Modeling and Simulation: An Introduction Plenary Topics: An Introduction The Industrial Impact of Materials Modelling Titania and Its Outstanding Properties: Insights from First Principles Calculations Modeling Disordered and Nanostructured Graphene Understanding Novel Superconductors with Ab Initio Calculations Titanium Alloys: From Properties Prediction to Performance Optimization Quantitative Rheological Model for Granular Materials: The Importance of Particle Size Mesoscale Mechanisms of Cement Hydration: BNG Model and Particle Simulations In Situ AFM Investigations and Fracture Mechanics Modeling of Slow Fracture Propagation in Oxide and Polymer Glasses Long Time-Scale Atomistic Modeling and Simulation of Deformation and Flow in Solids Quantized Dislocations for Functional and Quantum Materials Photovoltaics: Advances in First Principles Modeling – Overview Hybrid Halide Perovskites: Fundamental Theory and Materials Design Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods Applications of Materials Modeling to Magnetism, Magnetic Materials, and Spintronics: Overview Machine Learning and High-Throughput Approaches to Magnetism Multiferroic and Ferroelectric Rashba Semiconductors Applications of Multi-scale Modeling to Spin Dynamics in Spintronics Devices Atomistic Spin Dynamics Ultra-Fast Dynamics for Heat-Assisted Magnetic Recording Magnetic Impurities on Surfaces: Kondo and Inelastic Scattering First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers Low Dimenional Materials at the Nanoscale: Overview Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters Functionalizing Two-Dimensional Materials for Energy Applications Spins in Semiconductor Nanocrystals Excited-State Properties of Thin Silicon Nanowires Interlayer Interactions in Low-Dimensional Layered Hetero-Structures: Modeling and Applications Emergence of Functionalized Properties in Semiconductor Nanostructures Electronic Structure of Atomically Precise Graphene Nanoribbons Thermal Transport: Overview Thermal Transport by First-Principles Anharmonic Lattice Dynamics On the Kinetic Theory of Thermal Transport in Crystals Heat Transport in Insulators from Ab Initio Green-Kubo Theory Lattice Thermal Boundary Resistance Energy Relaxation and Thermal Transport in Molecules A Statistical Approach of Thermal Transport at Nanoscales: From Solid-State to Biological Applications Thermal Conductivity of Nanostructured Semiconductor Alloys Resonant Thermal Transport in Nanophononic Metamaterials Modeling of Heat Transport in Polymers and Their Nanocomposites Challenges and Opportunities in Modeling Oxides for Energy and Information Devices Defects in Oxides in Electronic Devices Small Polarons in Transition Metal Oxides Defect Equilibria and Kinetics in Crystalline Insulating Oxides: Bulk and Hetero-Interfaces Oxide Heterostructures from a Realistic Many-Body Perspective First-Principles Modeling of Interface Effects in Oxides Design of New Multiferroic Oxides Strain Control of Domain Structures in Ferroelectric Thin Films: Applications of Phase-Field Method Battery Electrodes, Electrolytes, and Their Interfaces Transport in Frustrated and Disordered Solid Electrolytes Solid Oxide Fuel Cell Materials and Interfaces A Decade of Computational Surface Catalysis Energy Trends in Adsorption at Surfaces Oxide Catalysts Supercell Models of Brønsted and Lewis Sites in Zeolites Microkinetic Modeling of Surface Catalysis Computational Fluid Dynamics of Catalytic Reactors Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential Fundamental Atomic Insight in Electrocatalysis Electrocatalysis Beyond the Computational Hydrogen Electrode Multiscale Modeling of Structural Materials: Chemistry and Mechanical Performance Silk-Based Hierarchical Materials for High Mechanical Performance at the Interface of Modeling, Synthesis, and Characterization Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties Toughening and Strengthening Mechanisms in Bamboo from Atoms to Fibers Multiscale Modeling of Lignocellulosic Biomass Simple Asphaltene Thermodynamics, Oilfield Reservoir Evaluation, and Reservoir Fluid Geodynamics Multiscale Modeling of Cohesive-Frictional Strength Properties in Cementitious Materials Modeling the Structural Development and the Mechanics of Complex Soft Materials: Overview Mechanics of Soft Gels: Linear and Nonlinear Response Mesoscale Structure and Mechanics of C-S-H Nanoscale Composition-Texture-Property-Relation in Calcium-Silicate-Hydrates From Microscopic Insight to Constitutive Models: Bridging Length Scales in Soft and Hard Materials Nanomechanics of Materials: Overview First-Principles Modeling of Intrinsic Materials Strength Atomistic Simulations of Fracture and Fatigue in Nanotwinned and Amorphous Materials Modelling of Defects and Failure in 2D Materials: Graphene and Beyond Mechanics and Electromechanics of Two-Dimensional Atomic Membranes Surface Energy and Nanoscale Mechanics Modeling of Glasses: an Overview Mechanical and Compositional Design of High-Strength Corning Gorilla® Glass Constitutive Modeling in Metallic Glasses for Predictions and Designs Fundamentals of Organic-Glass Adhesion Design and Modeling of High-Strength, High-Transmission Auto Glass with High Sound Transmission Loss A Decade of Nuclear Materials Modeling: Status and Challenges Density Functional Theory Calculations Applied to Nuclear Fuels Interatomic Potentials for Nuclear Materials Molecular Dynamics Simulations of Non-equilibrium Systems Kinetic Monte Carlo Algorithms for Nuclear Materials Applications Rate Theory of Radiation Damage Discrete Dislocation Dynamics Simulations of Irradiation Hardening in Nuclear Materials Mesoscopic Modelling of Irradiation Damage Processes: Bridging Many-Body Mechanics and Thermodynamics in Rate Processes Multiphysics Modeling of Nuclear Materials Phase-Field Modeling of Microstructure Evolution in Nuclear Materials Thermodynamic Modeling of Nuclear Fuel Materials Modeling of Radiation Damage in Materials: Best Practices and Future Directions More Efficient and Accurate Simulations of Primary Radiation Damage in Materials with Nanosized Microstructural Features or Ion Beams Incorporating Electronic Effects in Molecular Dynamics Simulations of Neutron and Ion-Induced Collision Cascades Atomistic Kinetic Monte Carlo and Solute Effects DFT-Parameterized Object Kinetic Monte Carlo Simulations of Radiation Damage Rate Theory: Cluster Dynamics, Grouping Methods, and Best Practices Experimental Validation of Models: In Situ TEM for Radiation Damage Modeling Radiation-Induced Segregation and Precipitation: Contributions and Future Perspectives from Artificial Neural Networks Multiscale Modeling of Diseases: Overview Domain Decomposition Methods for Multiscale Modeling Particle-Based Methods for Mesoscopic Transport Processes Continuum- and Particle-Based Modeling of Human Red Blood Cells Computational Models of Eukaryotic Cells in Health and Disease Multiscale Modeling of Malaria-Infected Red Blood Cells Multiscale Modeling of Sickle Cell Anemia Multiscale Modeling of Blood Flow-Mediated Platelet Thrombosis Cluster-Guided Multiscale Lung Modeling via Machine Learning Computational Crystal Structure Prediction: An Introduction CALYPSO Method for Structure Prediction and Its Applications to Materials Discovery Adaptive Genetic Algorithm for Structure Prediction and Application to Magnetic Materials Multi-Objective Optimization as a Tool for Material Design Minima Hopping Method for Predicting Complex Structures and Chemical Reaction Pathways Stochastic Surface Walking Method and Applications to Real Materials First-Principles-Assisted Structure Solution: Leveraging Density Functional Theory to Solve Experimentally Observed Crystal Structures Computational Modeling and the Design of Perovskite Solar Cells

O autorze

Wanda Andreoni is Emeritus Professor of Physics at the Swiss Federal Institute of Technology of Lausanne (EPFL). She has been involved in Computational Materials Science since the early days of her research activity, in both academic and industrial institutions, covering also teaching, organizational, and research managing positions. She is a Fellow of the American Physical Society. She was Zernike Professor at the Groningen University (NL) (2011) and CECAM Director (2009–2012). Regarding editorial work, she was Coeditor of Europhysics Letters (1990–1993) and Editor of The Chemical Physics of Fullerenes 10 (and 5) Years Later, NATO ASI Series E: Applied Sciences, Vol. 316 (Kluwer, 1996), and of The Physics of Fullerene-Based and Fullerene-Related Materials, Series on the Physics and Chemistry of Materials with Low-Dimensional Structures, Vol. 23 (Kluwer, 2000).

Sidney Yip immigrated to the USA from China in 1950 at age 14. After receiving degrees in Mechanical Engineering and Nuclear Engineering from the University of Michigan and spending two postdoctoral years at Cornell University, he joined the Nuclear Engineering Faculty at MIT in 1965. From early research in theoretical studies of particle and fluid transport, he became broadly involved in atomistic modeling and simulation of materials. He edited the first edition of the Handbook of Materials Modeling as well as Spectroscopy in Biology and Chemistry: Neutron, X-Ray, Laser (1974) and Materials Interfaces: Atomic-Level Structure and Properties (1993). Other books include the monographs, Foundations of Neutron Transport Theory (1967), Neutron Molecular Spectroscopy (1968), and Molecular Hydrodynamics (1980), and a text, Nuclear Radiation Interactions (2014). He received Guggenheim Fellowship, US Senior Scientist Prize of the Alexander von Humboldt Foundation, Distinguished Alumnus Award of the University of Michigan, and the Robert Cahn Award. A Fellow of the American Physical Society, he became Professor Emeritus in 2009.