Handbook of Materials Modeling: Applications: Current and Emerging Materials

Preface to HMM2
Contents
About the Editors
Section Editors
Contributors
Part I Introduction
	1 Applications of Materials Modeling and Simulation: An Introduction
		Contents
		1 Introduction and Connection with MTM
		2 A Brief Guide to the Parts of ACE
		3 Conclusion
		References
Part II Plenary Topics
	2 Plenary Topics: An Introduction
		Contents
		1 Introduction
		2 Brief Chapter Overviews
		3 Conclusions
		References
	3 The Industrial Impact of Materials Modelling
		Contents
		1 Introduction
		2 Industrial Requirements for Materials Modelling
		3 The Role of the Translator and the Level of Materials Modelling Activity
		4 What Materials Modelling Can Do for Industry
		5 Materials Modelling Marketplaces
		References
	4 Titania and Its Outstanding Properties: Insights from First Principles Calculations
		Contents
		1 Introduction
		2 Reduced TiO2
		3 Structure and Reactivity of Anatase TiO2 Surfaces
			3.1 Reduced Anatase TiO2(101) Surface
			3.2 The Interaction of Molecular Oxygen with Reduced Anatase TiO2(101)
		4 Structure of TiO2 Aqueous Interfaces
		5 Excess and Photoexcited Electrons at Anatase TiO2 Surfaces and Aqueous Interfaces
		6 Summary and Outlook
		References
	5 Modeling Disordered and Nanostructured Graphene
		Contents
		1 Introduction
		2 Point Defects
		3 Topological Defects
		4 Edges and Nanoribbons
		5 Conclusions and Outlook
		References
	6 Understanding Novel Superconductors with Ab Initio Calculations
		Contents
		1 Introduction
		2 A Brief History of Research in Superconductivity
		3 Methods
			3.1 A Short Compendium of Superconductivity Theory
			3.2 Ab Initio Methods
			3.3 Developments in Related Fields: Ab Initio Material Design
		4 Materials
			4.1 Conventional Superconductors: Search Strategies
			4.2 Dormant ep Interaction in Graphite
			4.3 Magnesium Diboride and Other Covalent Superconductors
			4.4 Intercalated Graphites
			4.5 High-Tc Conventional Superconductivity in High-Pressure Hydrides
			4.6 Unconventional Superconductivity in Fe Pnictides and Chalcogenides
		5 Outlook and Perspectives
		References
	7 Titanium Alloys: From Properties Prediction to Performance Optimization
		Contents
		1 Introduction
		2 Recent Approaches for Computational Design of Titanium-Based Alloys
		3 First Principles Prediction of Alloying Effects for Composition Design
			3.1 Electronic Structure Calculation for Alloying Selection
			3.2 The Ordering Behavior in Intermetallic Alloys
		4 Atomistic Simulation of Deformation Mechanisms
			4.1 Dislocation Structure and Dipole Transformation in Titanium and TiAl
			4.2 Deformation Twinning in Pure Ti and TiAl
			4.3 Grain Boundary-Mediated Deformation in Ti
		5 Mesoscale Simulation of Microstructure Evolution Under Various Conditions
			5.1 Microstructure Evolution During Heat-Treatment
			5.2 Microstructure Evolution During Thermo-Mechanical Processing
			5.3 Microstructure Evolution During Advanced Forming Processes
		6 Finite Element Simulation for Understanding and Optimization of Forming Process
			6.1 Development of FEM for Various Processes Simulation
			6.2 Integrated Simulation for Complete Manufacturing Process Optimization
			6.3 Integrated Simulation of Microstructure Evolution During Hot Processing
		7 Perspective and Challenges
			7.1 Perspectives
			7.2 Challenges
		References
	8 Quantitative Rheological Model for Granular Materials: The Importance of Particle Size
		Contents
		1 Introduction
		2 Local Model
		3 Departures from Locality
		4 Nonlocal Granular Fluidity Model
		5 Steady Flows
		6 Secondary Rheology
		7 Fluidity Dynamics and Thin-Domain Strengthening
		8 Microscopic Physics of NGF Model
			8.1 Effect of Grain Information on Continuum Parameters
			8.2 Microscopic Meaning of the g Field
		9 Conclusion and Future Work
		References
	9 Mesoscale Mechanisms of Cement Hydration: BNG Model and Particle Simulations
		Contents
		1 Introduction
		2 Introduction to Ordinary Cement Chemistry
		3 Early Hydration Kinetics: Experimental Results
		4 The BNG Model: Boundary Nucleation and Growth
			4.1 BNG Model Formulation
			4.2 BNG Model Applied to Cement Hydration
			4.3 BNG Results and the Issue with the Water-to-Cement Ratio
			4.4 Chemical Drive for Deceleration in the BNG Model
		5 Nanoparticle Simulations at the Nano-to-Micro Mesoscale
			5.1 Monte Carlo Insertion and Aggregation of Nanoparticles
				5.1.1 Interaction Potentials for C–S–H
				5.1.2 Monte Carlo Particle Insertions and Deletions
			5.2 Chemical Kinetics and Kinetic Monte Carlo
			5.3 Insights into BNG Parameters from Nanoparticle Simulations
		6 Conclusion
		References
	10 In Situ AFM Investigations and Fracture Mechanics Modeling of Slow Fracture Propagation in Oxide and Polymer Glasses
		Contents
		1 Introduction
		2 Multiscale Modeling of the DCDC Sample
		3 Stress Corrosion in Oxide Glasses
			3.1 Crack Tip Environmental Condition
			3.2 Role of Plastic Deformation
		4 Toughness of Glassy Polymers
			4.1 About Fracture in Glassy Polymers
			4.2 DCDC Techniques for Glassy Polymers
			4.3 Slow Crack Propagation in Glassy Polymers
				4.3.1 In-Situ AFM Observation in PMMA Samples
				4.3.2 In-Situ AFM Observation in DGEBA-IPD Epoxy Resin
			4.4 Link Between Steady-State and Stick-Slip Crack Propagation
		5 Conclusions
		References
	11 Long Time-Scale Atomistic Modeling and Simulation of Deformation and Flow in Solids
		Contents
		1 Introduction
		2 Evolution of Dislocations in Crystalline Materials
			2.1 Flow Stress of an Individual Dislocation
			2.2 Dislocation-Obstacle Interaction Mechanism Map
		3 Plasticity in Amorphous Solids
			3.1 Creep: Deformation and Flow at Constant Mechanical Stress
			3.2 Slip Avalanches of Amorphous Plasticity Under Constant Strain Rates
		4 Summary and Outlook
		References
	12 Quantized Dislocations for Functional and Quantum Materials
		Contents
		1 Introduction
		2 Dislon as Quantized Dislocation
			2.1 The Dislon Hamiltonian
			2.2 General Workflow to Apply the Dislon Theory
		3 Cases Studies Using the Dislon Theory
			3.1 Computation of Relaxation Time
			3.2 Electron-Dislon Interaction: Explaining Tc
			3.3 Phonon-Dislon Interaction: Beyond Perturbation
		4 Outlook and Perspective
		References
Part III Photovoltaics: First Principles Modeling
	13 Photovoltaics: Advances in First Principles Modeling – Overview
		Contents
		1 Modeling Solar Cells
		2 New Frontiers: Ultrathin, Ultrafast, Complex
		3 Ultrathin Solar Cells
		4 Outlook and Perspective
		5 Contributions
		References
	14 Hybrid Halide Perovskites: Fundamental Theory and Materials Design
		Contents
		1 Methylammonium Lead Iodide
			1.1 Basic Electronic Structure of CH3NH3PbI3
			1.2 The Quasiparticle Band Structure of CH3NH3PbI3
			1.3 Vibrational Properties of CH3NH3PbI3
			1.4 Electron-Phonon Coupling in CH3NH3PbI3
			1.5 Desirable Electronic Structure Properties and the Basis for Materials Design
		2 Design of Lead-Free Perovskites
			2.1 Homovalent Pb Replacement
			2.2 Heterovalent Pb Replacement
				2.2.1 Double Perovskites Based on Pnictogens and Noble Metals
				2.2.2 Double Perovskites Based on In(III) and Ag(I)
				2.2.3 Double Perovskites Based on Bi(III) and In(I)
			2.3 Conclusions
		References
	15 Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods
		Contents
		1 Introduction
		2 Simulations: Setting Up the Stage
		3 Charge Separation in Supramolecular Assemblies
			3.1 From Triads to Dyads
		4 Ultrafast Charge Separation in Bulk Heterojunctions: The Case of P3HT:PCBM
		5 Conclusions
		References
Part IV Modeling Applications to Magnetism, Magnetic Materials, and Spintronics
	16 Applications of Materials Modeling to Magnetism, Magnetic Materials, and Spintronics: Overview
		Contents
		1 Open issues in Magnetic Materials and Spintronics
		2 Conclusion
	17 Machine Learning and High-Throughput Approaches to Magnetism
		Contents
		1 Why New Magnets?
		2 The High-Throughput Approach to Materials Discovery
			2.1 General Principles
			2.2 Constructing Magnetic Libraries: Heusler Compounds
			2.3 The Descriptors
				2.3.1 Energy-Related Descriptors
				2.3.2 Magnetic Descriptors
			2.4 Analysis
		3 Machine Learning for Materials Discovery
			3.1 Magnetic Moment Predictions
			3.2 Anisotropy Analysis: Saving Computational Time
		4 Conclusion
		References
	18 Multiferroic and Ferroelectric Rashba Semiconductors
		Contents
		1 Introduction
		2 Basic Ingredients: Ferroelectrics, Symmetries, and Spin-Orbit Coupling
		3 Bulk Multiferroics
			3.1 Prototype for Lone-Pair-Driven Polarization: BiFeO3
			3.2 Prototype for Spin-Spiral-Driven Polarization: TbMnO3
			3.3 Prototype for Heisenberg-Exchange-Driven Polarization: RMnO3 (R == Ho, Y)
			3.4 Microscopic Mechanisms for Polarization
		4 Bulk Ferroelectric Rashba Semiconductors
			4.1 The Prototypical FERSC: GeTe
			4.2 Additional Results on FERSC and Discussion
		5 Remarks and Conclusions
			5.1 Theoretical Considerations
			5.2 Outlook
		References
	19 Applications of Multi-scale Modeling to Spin Dynamics in Spintronics Devices
		Contents
		1 Introduction
		2 Overview of Multiscale Modeling in Magnetism
			2.1 Multiscale Simulation with Adaptive Meshes
			2.2 Atomistic-Continuum Coupling: Finite Differences
			2.3 Atomistic-Continuum Coupling: Finite Elements
			2.4 Sequential Models
		3 Micromagnetic Continuum Theory
			3.1 Basic Assumptions and Fundamental Equations
			3.2 Exchange Lengths: Intrinsic Length Scale
			3.3 Connection Between Atomistic and Continuum Theory
			3.4 Strongly Inhomogeneous Spin Structures
		4 Bloch Point Structures
			4.1 Characteristic Properties and Importance of Bloch Points
			4.2 Micromagnetic Modeling of Bloch Points
			4.3 Dynamic Multiscale Model with Atomistic-Continuum Coupling
			4.4 Simulated Bloch Point Dynamics, Interaction with Atomic Lattice
		5 Conclusions
		References
	20 Atomistic Spin Dynamics
		Contents
		1 Introduction
		2 Atomistic Spin Models
		3 Spin Dynamics
			3.1 Quantum Statistics
		4 Advanced Models of Magnetic Materials
			4.1 Amorphous GdFe Alloys
			4.2 Magnetite
		5 Applications of Spin Dynamics
			5.1 Calculation of the Effective Gilbert Damping
			5.2 Magnetization Dynamics in Fe3O4 Nanoparticles
			5.3 Ultrafast Demagnetization of Ni
			5.4 Heat-Induced Switching of GdFe
		6 The Future
		7 Conclusion
		References
	21 Ultra-fast Dynamics for Heat-Assisted Magnetic Recording
		Contents
		1 Introduction
		2 Heat-Assisted Magnetic Recording
			2.1 The LLG Equation
			2.2 Temperature-Dependent Parameters
			2.3 Atomistic Models
			2.4 The LLB Equation
			2.5 Other Models
		3 Heat Transport
			3.1 Two- and Three-Temperature Models
			3.2 Heat Sources
				3.2.1 Near Field Transducers
				3.2.2 Alternative Heating Mechanisms
		4 Conclusions
		References
	22 Magnetic Impurities on Surfaces: Kondo and Inelastic Scattering
		Contents
		1 Introduction
		2 Spin Interaction Between Substrate and Adsorbate
		3 The Physics of Spin-Flip Scattering
			3.1 The Ground State: Simple Picture of the Kondo Effect
			3.2 The Dynamical Spin-Flip Picture
			3.3 The Spectroscopic Signature: The Kondo Resonance
		4 Inelastic Spin-Flip Spectroscopy
		5 Magnetic Molecules in Break-Junction Experiments
		6 The Kondo Effect and Interimpurity Interactions
			6.1 The Two-Impurity Problem
			6.2 Kondo Lattices
			6.3 Impurity Entanglement and New Quantum Objects
		7 Point Contact and High-Conductance Regime
			7.1 Non-equilibrium Kondo
		8 Electron Paramagnetic Resonance
		9 Conclusions
		References
	23 First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers
		Contents
		1 What Is Spin Torque and Why Is It Useful?
		2 How to Model Spin Torque Using Nonequilibrium Density Matrix Combined with Density Functional Theory Calculations
		3 Example: Spin-Transfer Torque in FM/NM/FM Trilayer Spin-Valves
		4 Example: Spin-Orbit Torque in FM/Monolayer-TMD Heterostructures
		5 Conclusions
		References
Part V Low-Dimensional Materials at the Nanoscale
	24 Low-dimensional materials at the nanoscale: Overview
		Contents
		1 Emergence
		2 Size, Symmetry, and Restricted Dimensionality in Materials
		3 Computational Challenges for Emerging Materials
		4 Contributions
		References
	25 Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters
		Contents
		1 Introduction
		2 Theoretical Methods
		3 Molecular Hydrogen on Graphene
		4 Atomic Hydrogen on Graphene
		5 Adsorption of Hydrogen on Graphene Doped with Non-transition Elements
		6 Adsorption of Hydrogen on Graphene Doped with Transition Metal Clusters
		7 Conclusions
		References
	26 Functionalizing Two-Dimensional Materials for Energy Applications
		Contents
		1 Introduction
		2 Methods and Models
		3 Chemical Functionalization of 2D Materials
			3.1 Hydrogenation of Graphene
			3.2 Oxidization of Graphene
			3.3 Chemical Functionalization of Silicene
		4 Doping of 2D Materials
			4.1 Enhanced Dopant and Carrier Densities in Graphene via Substrate
			4.2 Magnetic Properties of Transition-Metal Doping in Graphene
			4.3 Magnetic Properties of Transition-Metal Doping in Boron Nitride
		5 Alloying of 2D Materials
			5.1 2D C-N Alloy
			5.2 2D Si-P Alloy
			5.3 2D Si-S Alloy
		6 Conclusions
		References
	27 Spins in Semiconductor Nanocrystals
		Contents
		1 Introduction
		2 Doped Nanocrystals
			2.1 Magnetic Impurities
			2.2 Nonmagnetic Impurities
		3 Surface Magnetization in Semiconductor Nanocrystals
			3.1 Surface Reconstructions
			3.2 Interaction Between Surfaces and Magnetic Impurities
		4 Conclusions and Perspectives
		References
	28 Excited-State Properties of Thin Silicon Nanowires
		Contents
		1 Introduction
		2 Excited-State Properties of SiNWs
			2.1 DFT Results of SiNWs
			2.2 Quasiparticle Band Structure and Band Gap of SiNWs
			2.3 Optical Absorption Spectra and Excitonic Effects
			2.4 Exciton Spectrum and Fine Structure
			2.5 Extrinsic Factors and “Cancellation” Effect
		3 Conclusions
		References
	29 Interlayer Interactions in Low-Dimensional Layered Hetero-structures: Modeling and Applications
		Contents
		1 Introduction
		2 Intralayer Interactions
		3 Interlayer Interactions
		4 Applications
		5 Summary
		References
	30 Emergence of Functionalized Properties in Semiconductor Nanostructures
		Contents
		1 Introduction
		2 Defect Levels in Doped Nanocrystals
			2.1 Characterization of the Defect Wave Function
			2.2 Hyperfine Splitting of Defects
		3 Self-Purification of Defects in Semiconductors
		4 Raman Spectroscopy of Nanocrystals
		5 Summary
		References
	31 Electronic Structure of Atomically Precise Graphene Nanoribbons
		Contents
		1 Introduction
			1.1 Terminology
			1.2 Why Graphene Nanoribbons?
			1.3 The Race for Atomic Precision
			1.4 Computational Challenges
		2 Empirical Models
			2.1 Clar\'s Theory: π-Electrons with Pen and Paper
			2.2 Tight Binding: Hopping on the Honeycomb Lattice
			2.3 The Hubbard Model: Many-Body Physics On-Site
		3 Ab Initio Methods
			3.1 From First Principles
			3.2 Density Functional Theory: Exchange and Correlation in Real Space
			3.3 The GW Approximation: Screening of Charged Excitations
			3.4 The Bethe-Salpeter Equation: Electron-Hole Interaction
		4 Conclusions
		References
Part VI Thermal Transport
	32 Thermal Transport: Overview
		Contents
		1 Introduction
		2 Ab Initio Theory of Thermal Transport
		3 Interfaces
		4 Toward Advanced Materials and Complex Systems
		5 Conclusion
		References
	33 Thermal Transport by First-Principles Anharmonic Lattice Dynamics
		Contents
		1 Introduction
		2 Theoretical Underpinnings
			2.1 Lattice Thermal Conductivity
			2.2 Phonons: Harmonic
			2.3 Phonons: Anharmonic
			2.4 Phonon Lifetimes: Relaxation Time Approximation (RTA)
			2.5 Peierls-Boltzmann Equation (PBE)
		3 Numerical Recipes
			3.1 Interatomic Force Constants (IFCs)
			3.2 Integrations, Delta Functions, and Phase Space
		4 Other Observables
		5 Phonon-Defect Scattering
		6 Summary
		References
	34 On the Kinetic Theory of Thermal Transport in Crystals
		Contents
		1 Introduction
		2 Fundamentals of Semiclassical Transport
		3 Single-Mode Relaxation Time Approximation
		4 Relaxons
		5 Bulk Conductivity
			5.1 Examples: Graphene and Silicon
		6 Matthiessen Rule
		7 Surface-Limited Conductivity
			7.1 Examples
		8 Dispersion Relations for Relaxons and Second Sound
			8.1 Dispersion Relations in Graphene
		9 Conclusions
		References
	35 Heat Transport in Insulators from Ab Initio Green-Kubo Theory
		Contents
		1 Introduction
		2 Green-Kubo Theory of Heat Transport
			2.1 Hydrodynamic Variables
			2.2 Linear-Response Theory
				2.2.1 Einstein-Helfand Expression for Transport Coefficients and the Wiener-Khintchine Theorem
			2.3 Heat Transport
				2.3.1 Energy Flux from Classical Force Fields
				2.3.2 Multicomponent Fluids
		3 Gauge Invariance of Heat Transport Coefficients
			3.1 Molecular Fluids
		4 Density-Functional Theory of Adiabatic Heat Transport
		5 Data Analysis
			5.1 Solids and One-Component Fluids
			5.2 Multicomponent Fluids
			5.3 Data Analysis Workflow
		6 A Few Representative Results
			6.1 A Benchmark on a Model Mono-atomic Fluid
			6.2 Heavy Water at Ambient Conditions
		7 Outlook
		8 Cross-References
		References
	36 Lattice Thermal Boundary Resistance
		Contents
		1 Introduction
		2 Lattice Thermal Transport: Basics
		3 The Concept of Thermal Boundary Resistance
		4 The Phonon Picture for the Thermal Boundary Resistance
			4.1 The Acoustic Mismatch Model
			4.2 The Diffuse Mismatch Model
		5 The Atomistic Picture for the Thermal Boundary Resistance
			5.1 Calculating the Interface Temperature Drop ΔT
			5.2 Calculating the Heat Flux
				5.2.1 Setting up the Thermal Bias Across an Interface
				5.2.2 Evaluating Heat Flux Through Atomic Trajectories
				5.2.3 Evaluating Heat Flux Through Work Rates
		6 Conclusion
		References
	37 Energy Relaxation and Thermal Transport in Molecules
		Contents
		1 Introduction
		2 Energy Relaxation in Molecules
		3 Thermal Conductance in Limits of Slow and Rapid Energy Relaxation
			3.1 No Thermalization: Landauer Model
			3.2 Rapid Thermalization: Series Model
		4 Thermalization Rates in Molecules: Alkanes, Perfluoroalkanes, and PEG Oligomers
			4.1 Thermalization Length
			4.2 Thermal Conduction
		5 Conclusions
		References
	38 A Statistical Approach of Thermal Transport at Nanoscales: From Solid-State to Biological Applications
		Contents
		1 A Brief Historical Review
		2 Transport at Phonon Interfaces and Conductance in Nano-objects
			2.1 A General Equilibrium Formulation of the Phonon Conductance at Molecular Interfaces
				2.1.1 Equilibrium Approach for Thermal Conductance Across an Interface
				2.1.2 Use of Equations of Motion to Compute G
			2.2  Spectral Conductance: An Equilibrium Approach
				2.2.1 Derivation
				2.2.2 Example on a Si/Ge/Si Heterostructure
			2.3 Concluding Remarks
		3 Anomalous Susceptibilities in Dielectric and Magnetic Nanoparticles
			3.1 Microscopic Models of Nonlocal Dielectric Constant
			3.2 Surface-Enhanced Infrared Absorption in Dielectric Thin Films with Ultra-strong Confinement Effects
				3.2.1 The Bulk Dielectric Constant: An Example with MgO
				3.2.2 Confinement Effects and Surface Mode
				3.2.3 Limit of the Classical Electrodynamics at the Nanoscale: The Dielectric Screening Length
			3.3 Infrared Absorption in Cellular Membrane Models Made of Lipid Bilayers
				3.3.1 Atomistic Modeling of the Lipids and Bilayers
				3.3.2 Dielectric Properties
				3.3.3 Interplay Between Absorption and Morphology
			3.4 Concluding Remarks
		4 Brownian Dissipation by Magnetic Nanoparticles
			4.1 Statistical Modeling with the Langevin Equation
			4.2 Collective Behaviors in Large Clusters of MN Nanoparticles
			4.3 The Effect of the Dipole-Dipole Interaction
				4.3.1 Concluding Remarks
		References
	39 Thermal Conductivity of Nanostructured Semiconductor Alloys
		Contents
		1 Introduction
		2 Phonon Transport Model
		3 Lattice Thermal Conductivity in Si-Ge Alloy Thin Films
		4 Lattice Thermal Conductivity in Si-Ge Superlattices
		5 Thermal Conductivity in Si-Ge Nanowires
		6 Thermal Conductivity in Si-Ge Nanocomposites
		7 Beyond SiGe: Lattice Thermal Conductivity in Binary and Ternary Group-iv Alloys
		8 Conclusions
		References
	40 Resonant Thermal Transport in Nanophononic Metamaterials
		Contents
		1 Introduction
		2 Classical Macroscopic Metamaterials for Electromagnetic and Acoustic/Elastic Waves
		3 Nanophononic Metamaterials for Thermal Transport
			3.1 Nanopillared Membranes for Thermoelectric Energy Conversion
			3.2 Vibrons: Standing Phonons
			3.3 Frequency Limits for ``Active\'\' Resonance Hybridization
		4 Thermal Conductivity Prediction by Molecular Dynamics Simulations
			4.1 Simulation Parameters and Analysis Tools
			4.2 Simulation-Based Evidence of Phonon-Vibron Coupling
			4.3 Maximization of Phonon-Vibron DOS Conformity
			4.4 NPM Performance: Ultralow Thermal Conductivity
			4.5 Nanopillars Versus Nanowalls
		5 Thermoelectric ZT Figure-of-Merit Projections
		6 Conclusions
		References
	41 Modeling of Heat Transport in Polymers and Their Nanocomposites
		Contents
		1 Introduction
		2 Conceptual Models of Thermal Conduction in Polymers
		3 Molecular Simulations of Polymers Thermal Conductivity
		4 Interfacial Thermal Resistance
		5 Thermal Conductivity of Polymer Composites
		6 Summary and Discussion
		References
Part VII Oxides in Energy and Information Technologies
	42 Challenges and Opportunities in Modeling Oxides for Energy and Information Devices
		Contents
		1 Methods: Overview and Perspectives
		2 Highlights from the Part
		References
	43 Defects in Oxides in Electronic Devices
		Contents
		1 Introduction
		2 Calculation of Defect Properties
			2.1 Formation Energies
			2.2 Electrical Levels
		3 Oxygen Vacancies
		4 Defects at Interfaces
		5 Hydrogen Defects
		6 Defects in Amorphous Oxides
		7 Outlook
		References
	44 Small Polarons in Transition Metal Oxides
		Contents
		1 Introduction
			1.1 Theoretical Background
				1.1.1 Fröhlich Hamiltonian
				1.1.2 Holstein Hamiltonian
				1.1.3 A Few Additional Considerations on Small and Large Polarons
				1.1.4 How First-Principles Modeling Can be Used
			1.2 Experimental Observations of Polarons
				1.2.1 Conductivity Measurements
				1.2.2 Electron Paramagnetic Resonance
				1.2.3 Optical Measurements
				1.2.4 Resonant Photoelectron Diffraction
				1.2.5 Angle-Resolved Photoemission Spectroscopy
				1.2.6 Scanning Tunneling Microscopy and Spectroscopy
				1.2.7 Infrared Spectroscopy
				1.2.8 Time-Resolved Optical Kerr Effect
		2 Modeling Small Polarons by First Principles
			2.1 Theories and Methods
			2.2 Polaron Formation: Energetics and Structural Distortions
			2.3 Site-Controlled Localization
			2.4 Polaron Dynamics
		3 Small Polarons in TiO2
			3.1 Rutile and Anatase
			3.2 Small Polarons on the Surface of Rutile TiO2
				3.2.1 Polaron Configurations and Properties
		4 Summary
		References
	45 Defect Equilibria and Kinetics in Crystalline Insulating Oxides: Bulk and Hetero-interfaces
		Contents
		1 Introduction
		2 Defect Equilibria in the Bulk of Oxides
			2.1 Theory
			2.2 Defect Equilibria in Intrinsic and Doped ZrO2
		3 Defect Redistribution at Oxide Hetero-Interfaces
			3.1 Theory
			3.2 Defect Equilibria Near ZrO2(001)/Cr2O3 Interface
		4 Defect Kinetics
		5 Summary and Outlook
		References
	46 Oxide Heterostructures from a Realistic Many-Body Perspective
		Contents
		1 Introduction
		2 Preliminary Considerations
			2.1 Brief Reminder on Strong Electronic Correlations in a Solid
			2.2 Why Oxide Heterostructures?
		3 Theoretical Approach: Realistic Many-Body Theory
			3.1 Electronic Density Functional Theory (DFT)
			3.2 Dynamical Mean-Field Theory (DMFT)
			3.3 Combining DFT and DMFT
		4 Selected Studies of the Correlated Electronic Structure of Oxide Heterostructures
			4.1 Mott-Band Insulator Architectures
			4.2 Band-Band Insulator Architectures
			4.3 Further Investigations
		5 Outlook
		References
	47 First-Principles Modeling of Interface Effects in Oxides
		Contents
		1 Introduction
		2 Oxides
		3 Types of Interfaces
		4 Atomistic Modeling of Oxide Interfaces
			4.1 Density Functional Theory
			4.2 Construction of Interface Models
		5 Validation of Interface Models
		6 Band-Alignment at Oxide Interfaces from First Principles
		7 Conclusions
		References
	48 Design of New Multiferroic Oxides
		Contents
		1 Introduction
		2 Strategy and Considerations for Multiferroics by Computational Design
		3 Mechanisms to Achieve Coexisting Ferroelectricity and Magnetism
			3.1 Lone-Pair-Induced Ferroelectricity
			3.2 Charge-Ordering-Induced Ferroelectricity
			3.3 Spin-Driven Ferroelectricity
				3.3.1 Microscopic Models for Spin-Driven Ferroelectricity
				3.3.2 Multiferroic Materials with Spin-Driven Ferroelectricity
			3.4 Geometric Ferroelectricity
				3.4.1 Single Primary Mode Coupled to a Polar Mode (Improper Ferroelectricity)
				3.4.2 Two Primary Modes Coupled to the Polar Mode (Hybrid Improper Ferroelectricity)
			3.5 Asymmetric Multiferroics
			3.6 Polymorphic Materials
			3.7 Superlattices
			3.8 Ferromagnetic-Multiferroic Heterostructure
			3.9 Ferromagnetic-Ferroelectric Heterointerfaces
			3.10 Domains and Domain Walls
		4 Perspectives on Multiferroic Materials Design
		References
	49 Strain Control of Domain Structures in Ferroelectric Thin Films: Applications of Phase-Field Method
		Contents
		1 Introduction
		2 Phase–Field Method
		3 Phase Transitions and Domain Structures
			3.1 Misfit Strain–Temperature Phase Diagrams
			3.2 Domain Structures in Single–Layered Thin Films
			3.3 Domain Structures in Bilayer Thin Films
			3.4 Strain Phase Separation
			3.5 Understanding the Polarization Switching in Ferroelectric Thin Films
		4 Toward a Multiscale Simulation
		References
	50 Battery Electrodes, Electrolytes, and Their Interfaces
		Contents
		1 Introduction
		2 Thermodynamic Approaches
			2.1 Equilibrium Voltage
			2.2 Voltage Profile
			2.3 Electronic Structure
			2.4 Stability Analyses
				2.4.1 0 K Phase Stability
				2.4.2 Surface Stability
				2.4.3 Electrolyte/Electrode Interface Stability
				2.4.4 Defects and Dopability
		3 Kinetics Approaches
			3.1 Transition State Theory and the Nudged Elastic Band Method
				3.1.1 Limitations of the NEB Method
			3.2 Ab Initio Molecular Dynamics Simulations
				3.2.1 Ionic Diffusion and Conduction Coefficients
				3.2.2 Activation Energy
				3.2.3 Analysis of the Diffusion Process
				3.2.4 Practical Considerations in AIMD Simulations
				3.2.5 Modeling Electrolyte/Electrode Interfaces
				3.2.6 Limitation of AIMD Simulations
		4 Conclusion and Outlook
		References
	51 Transport in Frustrated and Disordered Solid Electrolytes
		Contents
		1 Introduction
		2 Simulation Methods
		3 Transport Mechanism Analysis and Coarse-Graining
		4 Correlation and Collective Motion
		5 Geometric Sublattice Frustration
			5.1 Algebraic View of Sublattice Frustration
		6 Extrinsic Disorder: Amorphous Materials and Random Alloys
			6.1 Host Dynamics
		7 Outlook
		References
	52 Solid Oxide Fuel Cell Materials and Interfaces
		Contents
		1 Introduction
		2 Regimes in the Bulk Defect Chemistry of LSM
			2.1 Formation of Oxygen Vacancies
				2.1.1 Experimental Investigation of Oxygen Vacancies in LSM
				2.1.2 Modeling of Oxygen Vacancies by Density Functional Theory Calculations
			2.2 Oxidizing Regime
		3 Surfaces and Defect Segregation
			3.1 Electronic Reconstruction at Polar Surfaces
			3.2 Segregation of Charged Defects
			3.3 Stable Surface Terminations of Perovskite Oxides
		4 O2 Activation on Perovskite Surfaces
			4.1 Oxygen Activation on the SrO-Terminated SrTixFe1-xO3-δ Surface
			4.2 Oxygen Activation on the LaO-Terminated La2NiO4+δ Surface
		5 Summary
		References
Part VIII Surface Catalysis
	53 A Decade of Computational Surface Catalysis
		Contents
		1 Introduction
		2 Methods in Surface Catalysis Modeling
		3 Open Challenges
		References
	54 Energy Trends in Adsorption at Surfaces
		Contents
		1 Introduction
		2 Origin of Adsorption Scaling Relations
		3 Adsorption Energies as Descriptors for Reactivity/Activity
		4 Extensions to Other Systems Beyond Transition Metals
		5 Electronic Structure-Based Adsorption Models
		6 Adsorption Model for Metals: d-Band Model
		7 Outlook
		References
	55 Oxide Catalysts
		Contents
		1 Introduction
		2 Mars–van Krevelen Mechanism
		3 Irreducible and Reducible Oxides
		4 Oxides Whose Cations Have an Incomplete d- or f-Electronic Shell
		5 Oxygen Vacancy Formation
		6 Two-Step Oxidation–Reduction
		7 The Lewis Acid–Base Rule
		8 Doped Oxides
		9 Oxides Supported on Other Oxides
		10 Inverse Catalysts
		11 Summary and Outlook
		References
	56 Supercell Models of Brønsted and Lewis Sites in Zeolites
		Contents
		1 Introduction
		2 Brønsted Acid Site Modeling
			2.1 Deprotonation Energy
			2.2 Probe Molecule Binding
			2.3 AIMD Potentials of Mean Force
			2.4 Metadynamics Simulations of Brønsted Acid Reactions
			2.5 Interaction Between Brønsted Sites
		3 Cationic Metal Site Modeling
			3.1 Metal Cations Anchored to Isolated Al T-Sites
			3.2 Polyvalent Metal Cations Anchored to Paired Al T-Sites
			3.3 Cu Exchange Siting Between 1Al and 2Al Sites in CHA
			3.4 Thermodynamics of Cu Speciation in CHA
		4 Outlook and Challenges
		References
	57 Microkinetic Modeling of Surface Catalysis
		Contents
		1 Introduction
		2 Reaction Mechanism
		3 Mean-Field Approximation
		4 Mass-Action Kinetics
		5 Transition-State Theory (TST)
		6 Collision Theory and Adsorption Rate
		7 Thermodynamic Consistency
			7.1 Adjusting Surface Reaction Properties
			7.2 Adjusting Adsorption Properties
		8 Surface Species Lateral Interactions
		9 Kinetic and Thermodynamic Parameter Estimation
			9.1 Partition Functions
			9.2 Thermodynamic-Temperature Relationships
			9.3 Activation Energy and Pre-exponential Factor
		10 Brønsted–Evans–Polanyi (BEP) Relationships
			10.1 Linear Scaling Relationships (LSRs)
		11 Reactor Equations
		12 Microkinetic Model Data Analysis
			12.1 Species Concentrations
			12.2 Reaction Path Analysis (RPA)
			12.3 Partial Equilibrium Analysis
			12.4 Sensitivity Analysis
			12.5 Potential Energy Diagram
		13 Concluding Remarks
		References
	58 Computational Fluid Dynamics of Catalytic Reactors
		Contents
		1 Introduction
		2 Governing Equations of Multicomponent Single-Phase Flows
		3 Coupling of the Flow Field with Heterogeneous Chemical Reactions
			3.1 Modeling of Fluid above Nonporous Catalytic Surfaces
			3.2 Fluid Flow above Porous Catalysts
			3.3 Porous Catalyst as a Homogeneous Media
			3.4 Resolved Modeling of Porous Catalyst
		4 Numerical Methods and Computational Tools
			4.1 Numerical Methods for the Solution of the Governing Equations
			4.2 Turbulence Models
				4.2.1 Length and Time Scales of Turbulent Reacting Flows
				4.2.2 Calculation of the Flow Field
				4.2.3 Turbulence and Chemistry
			4.3 CFD Software
		5 Reactor Simulations
			5.1 Modeling of Immobile Catalyst as a Porous Media
			5.2 Resolved Modeling of Monoliths (Honeycomb-Structured Catalysts)
			5.3 Resolved Modeling of Foams
			5.4 Particle Resolved Modeling of Fixed Bed Reactors
			5.5 Modeling of Mobile Catalyst with one Fluid Phase
			5.6 Modeling of Catalytic Reactors with Multiple Fluid Phases
		6 Conclusions and Outlook
		References
	59 Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential
		Contents
		1 Introduction
		2 Thermodynamic Considerations
		3 Continuum Models of Electrode-Electrolyte Interfaces
		4 Atomistic First-Principles Description of Solid/Water Interfaces
		5 Explicit Consideration of Varying Electrode Potentials
		6 Conclusions
		References
	60 Fundamental Atomic Insight in Electrocatalysis
		Contents
		1 Introduction
		2 The Electrochemical Cell
			2.1 Reaction Intermediates
			2.2 Reference Electrodes
		3 The Computational Hydrogen Electrode (CHE)
			3.1 Surface Pourbaix Diagrams
			3.2 Integrated Cyclic Voltammograms
			3.3 Understanding Electrocatalytic Reactions and Trends
			3.4 Electrochemical Barriers
		4 The Generalized Computational Hydrogen Electrode (GCHE)
			4.1 Practical and Technical Aspects of the GCHE
			4.2 Electrolyte and pH
		5 Additional Considerations
		6 Summary
		References
	61 Electrocatalysis Beyond the Computational Hydrogen Electrode
		Contents
		1 Introduction
			1.1 The Computational Hydrogen Electrode
			1.2 Approximations Commonly Made in CHE-Based Calculations
		2 Solvation Effects
			2.1 Explicit Approaches
				2.1.1 Ion Effects
			2.2 Implicit Approaches
		3 Reactive Sites
			3.1 Defects
			3.2 Co-catalysts
		4 Kinetic Barriers
		5 Summary
		References
Part IX Hierarchical Materials Modeling: Mechanical Performance
	62 Multiscale Modeling of Structural Materials: Chemistry and Mechanical Performance
		Contents
		1 Introduction
		2 Methods
		3 Case Studies
		4 Conclusions and Perspectives
		References
	63 Silk-Based Hierarchical Materials for High Mechanical Performance at the Interface of Modeling, Synthesis, and Characterization
		Contents
		1 Overview
		2 Silk Properties in Nature
		3 Structure of Spider Silk
		4 Silk Processing
		5 Chimera Silk-Elastin-Like Materials
		6 Silk as a Scaffold for Silk-Mineralization
		7 Design and Synthesis of Silk-Based Filtration Membranes
		8 Inkjet Printing of Regenerated Silk
		9 Conclusions and Prospective
		References
	64 Silica Aerogels: A Review of Molecular Dynamics Modelling and Characterization of the Structural, Thermal, and Mechanical Properties
		Contents
		1 Introduction
		2 Properties of Silica Aerogels
		3 Characterization of Silica Aerogels with Molecular Dynamics
			3.1 Molecular Dynamics Forcefields
			3.2 Structural Properties
			3.3 Mechanical Properties
			3.4 Thermal Properties
		4 Conclusions
		References
	65 Toughening and Strengthening Mechanisms in Bamboo from Atoms to Fibers
		Contents
		1 Introduction and Background
		2 Toughening Mechanisms in Bamboo
		3  Multiscale Mechanical Properties of Bamboo Fibers
			3.1 Nanostructure of Bamboo Microfibrils
			3.2 Molecular Origin of Strength and Stiffness in Bamboo Microfibrils: Molecular Dynamics Simulations
				3.2.1 Adhesive Interactions and Mechanisms of Microfibril Strengthening
		4 Effect of Humidity on Mechanical Properties
			4.1 Variation of Elastic Modulus as a Function of Humidity
		5 Summary
		References
	66 Multiscale Modeling of Lignocellulosic Biomass
		Contents
		1 Introduction
		2 Ab Initio and Computational Chemistry Modeling of Fundamental Building Blocks of Lignocellulose
		3 Molecular Dynamics and Larger-Scale Models of Lignocellulosic Components
		4 Downstream: Multiscale Modeling to Assist Pyrolysis, Hydrothermal Liquefaction, Depolymerization, and Upgrading
			4.1 Valorizing Lignocellulosic Biomass
			4.2 Direct Conversion of Lignin to Materials
			4.3 Thermochemical Depolymerization Processes
			4.4 Biological Depolymerization Processes
			4.5 Chemical and Biological Upgrading of Depolymerized Lignin
		5 Concluding Remarks
		References
	67 Simple Asphaltene Thermodynamics, Oilfield Reservoir Evaluation, and Reservoir Fluid Geodynamics
		Contents
		1 Introduction
		2 Wireline Well Logging and Downhole Fluid Analysis (DFA)
		3 Thermodynamic Modeling of Reservoir Fluids
		4 Reservoir Evaluation and Reservoir Fluid Geodynamics
		5 Conclusions
		References
	68 Multiscale Modeling of Cohesive-Frictional Strength Properties in Cementitious Materials
		Contents
		1 Introduction
		2 Hierarchies in Cement Paste
		3 Molecular C-S-H Interfaces
		4 Colloidal C-S-H
			4.1 Cohesive-Frictional Force Field (CFFF)
			4.2 Mechanics of Colloidal C-S-H
		5 Cement Paste Microstructure
			5.1 Random Field Finite Element Method (RF-FEM) Models
			5.2 Mechanical Response of Cohesive-Frictional Microstructural Models
		6 Summary and Future Directions
		References
Part X Modeling the Structural Development and Mechanics of Complex Soft Materials
	69 Modeling the Structural Development and the Mechanics of Complex Soft Materials: Overview
		Contents
		1 Introduction
		2 Microstructural and Dynamical Complexity: From Food to Cement
		3 Conclusions
		References
	70 Mechanics of Soft Gels: Linear and Nonlinear Response
		Contents
		1 Introduction
		2 Computational Approach and Numerical Model
			2.1 A Microscopic Model with Directional Interactions
			2.2 Computing Stresses and Mechanical Response
				2.2.1 Stress Calculation
				2.2.2 Aging Protocol
				2.2.3 Start-Up Shear
				2.2.4 Small Amplitude Oscillatory Rheology
		3 Elastically Driven Dynamics upon Aging
		4 Mechanical Response
			4.1 Linear Response of Soft Gels
			4.2 Nonlinear Response
		5 Conclusions
		References
	71 Mesoscale Structure and Mechanics of C-S-H
		Contents
		1 Introduction
		2 Cement Hydration: From Liquid to Stone
		3 Mesoscale Modeling for Reactive Solidification
			3.1 The Colloidal Approach
			3.2 Effective Interactions
		4 The Kinetics and Rheology of C-S-H Growth
			4.1 Mesoscale Texture and Mechanics of C-S-H in Hardened Cement Paste
		5 Conclusions
		References
	72 Nanoscale Composition-Texture-Property Relation in Calcium-Silicate-Hydrates
		Contents
		1 Introduction
		2 The Nanoscale Process of Hydration == Dissolutionof Clinker + Hydrate Precipitation
			2.1 Nanoscale Description of Clinker Surface Reactivity
			2.2 Nanoscale Modeling of CSH Precipitation from the InitialElectrolyte Solution
			2.3 Origins of Cohesion Between CSH Grains and Its Evolution During Cement Hydration: Bridging from the Nanoscale to the Mesoscale
		3 Hardened Cement Paste
			3.1 Chemical Composition and Nanoscale Structure of CSH
			3.2 CSH at Large C/S Values: The Nano-portlandite Hypothesis and the Fate of Silica Monomers
			3.3 Anomalous Behavior of Confined Water in CSH
			3.4 Thermal Properties of Cement Paste from the Nano- to the Macroscale
			3.5 Topological Constraint Theory
			3.6 Composition-Property Relationships in CSH
			3.7 Optimal Properties of Isostatic CSH Compositions
		4 Conclusion
		References
	73 From Microscopic Insight to Constitutive Models: Bridging Length Scales in Soft and Hard Materials
		Contents
		1 Introduction
		2 From Atomistic Approaches to the Potential of Mean Force: The Case of Cement Hydrates and Clays
		3 Coarse-Grained Models and Microscopic Insight of Dynamical Processes
			3.1 Spatiotemporal Correlations and Non-affine Motion
			3.2 Micromechanical Consequences
		4 Toward Constitutive Models for Amorphous Materials
			4.1 Elastoplastic Models
			4.2 Deriving Mean-Field Descriptions
		5 Conclusions
		References
Part XI Nanomechanics of Materials: Structure and Deformation
	74 Nanomechanics of Materials: Overview
		Contents
		1 Introduction
			1.1 Ultra-Strength Experiments
			1.2 Length-Scale Effect
			1.3 Timescale Effect
			1.4 Rate Theory of Strength
		2 Strength-Controlling Deformation Mechanisms
			2.1 Dislocation Nucleation
			2.2 Dislocation Exhaustion
			2.3 Dislocation-Interface Interaction
			2.4 Deformation Twinning
			2.5 Fracture
		3 Nanomechanical Modeling
		4 Conclusions and Perspectives
		References
	75 First-Principles Modeling of Intrinsic Materials Strength
		Contents
		1 Introduction
		2 Mechanical Strength of Chemical Bonding
		3 Intrinsic Strength of Crystal Lattice
			3.1 Strain-Controlled vs. Shuffling-Controlled
			3.2 A Case of Non-basal {1012}(1011) Deformation Twinning in HCP Magnesium (Ishii et al. 2016)
		4 Conclusions
		References
	76 Atomistic Simulations of Fracture and Fatigue in Nanotwinned and Amorphous Materials
		Contents
		1 Introduction
		2 Methodology
			2.1 Simulation Setup for Fracture
			2.2 Simulation Setup for Fatigue
		3 MD Simulations for the Fracture of Nanotwinned and Amorphous Materials
			3.1 Fracture of Nanotwinned Metals and Ceramics
			3.2 Fracture of Metallic Glasses and Lithiated Silicon
		4 MD Simulations of the Fatigue of Nanotwinned and Amorphous Materials
			4.1 Fatigue of Nanotwinned Metals
			4.2 Fatigue of Metallic Glasses
		5 Summary
		References
	77 Modelling of Defects and Failure in 2D Materials: Graphene and Beyond
		Contents
		1 Introduction
		2 Computational Methods and Techniques
			2.1 Computational Methods
			2.2 Determine Defect Mobility
			2.3 Determine Elastic Moduli
			2.4 Determine Failure Behavior
		3 Vacancies
			3.1 Structure and Formation Energy
			3.2 Vacancy Diffusion
			3.3 Elastic Modulus
			3.4 Fracture Strength, Strain, and Failure Mechanism
		4 Stone-Wales Defects
		5 Dislocations
			5.1 Dislocation Structure and Energies
			5.2 Dislocation Mobility
		6 Grain Boundaries
			6.1 Construction of GB
			6.2 Grain Boundaries: Structures and Energies
			6.3 Failure Mechanism of Grain Boundary
			6.4 Failure Mechanism of Polycrystalline Materials
		7 Conclusions
		References
	78 Mechanics and Electromechanics of Two-Dimensional Atomic Membranes
		Contents
		1 Introduction
		2 Auxeticity in 2D Nanomaterials
			2.1 Single-Layer Graphene
			2.2 Single-Layer Graphene Ribbons
		3 Computational Electromechanical Coupling for Graphene Kirigami
			3.1 Methodology
			3.2 Conductance Under Deformation
			3.3 I-V Characteristics and Negative Differential Resistance
			3.4 Introducing Dephasing
			3.5 Final Remarks
		4 Conclusions
		References
	79 Surface Energy and Nanoscale Mechanics
		Contents
		1 Introduction
		2 Preliminary Concepts
			2.1 The Need for Surface Tensors
				2.1.1 Surface Projection Tensor
				2.1.2 Surface Vector and Tensor Fields
			2.2 Differentiation and Integration on a Surface
				2.2.1 Surface Gradient, Normal Derivative, and Curvature Tensor
				2.2.2 Surface Divergence, Trace, and Mean Curvature
				2.2.3 Divergence Theorem for Surfaces
		3 Theoretical Framework for Surface Mechanics
			3.1 Kinematics
			3.2 Energy Variation and Equations of Equilibrium
			3.3 Constitutive Equations and Elastic Stress Tensors
			3.4 Linearized Bulk and Surface Stresses and Constitutive Choice
		4 Illustrative Examples
			4.1 Young\'s Modulus of a Nano-rod Considering Surface Effects
			4.2 Influence of Surface Effects on the Thermoelastic State of a Ball
			4.3 Effect of Residual Stress of Surfaces on Elastic State of Spherical Inclusion
		5 Perspectives on Future Research
		References
Part XII Glass Science and Technology: Predictive Modeling
	80 Modeling of Glasses: An Overview
		Contents
		1 Introduction
		2 Methods in Glass Modeling
			2.1 Data-Driven and High-Throughput Compositional Screening
			2.2 Multiscale Finite Element Modeling
				2.2.1 FEM for Designing High Strength and Highly Elastic Metallic Glasses
				2.2.2 Finite Element Modeling for Sound Transmission Loss Calculations
				2.2.3 Material Properties
				2.2.4 Definition of Sources
			2.3 DFT- and MD-Based First-Principles Modeling
		3 Open Challenges in Glass Modeling and Design
		References
	81 Mechanical and Compositional Design of High-Strength Corning Gorilla® Glass
		Contents
		1 Introduction
		2 Methods
			2.1 Initial Data Modeling
		3 Data-Driven Development for Glass Composition Design
			3.1 Neural Network-Based Composition Models for Predicting Glass Liquidus Temperature
			3.2 Genetic Algorithm-Based Glass Models for Predicting Compositions for Desired Ranges of Young\'s Moduli
		4 Conclusions and New Glass Modeling Opportunities
		References
	82 Constitutive Modeling in Metallic Glasses for Predictions and Designs
		Contents
		1 Introduction to Metallic Glasses
		2 Constitutive Models for Metallic Glasses
			2.1 Physics-Based Free-Volume Model
			2.2 Phenomenological Elastic-Viscoplastic Models
		3 Prediction of the Homogeneous Plastic Flow
		4 Prediction of the Inhomogeneous Plastic Flow
			4.1 Shear Banding
			4.2 Flow Serration
			4.3 Cavitation
			4.4 Fracture
		5 Design Applications
		References
	83 Fundamentals of Organic-Glass Adhesion
		Contents
		1 Introduction
			1.1 Importance of Adhesion of Organics Onto Glass
			1.2 Characterizing Adhesion Via Experiments
			1.3 Computation of Adhesion and the Need for Development
			1.4 Focus of This Chapter
		2 Electronic Methods
			2.1 Description of the Inorganic Surfaces
			2.2 Description of the Organic Molecules
			2.3 Level of Theory Calibration and Selection of Computational Approach
			2.4 Initial Model Setup
			2.5 Differences in Adhesive Behavior of Phenol and Phthalimide on the Five Different Inorganic Surfaces
			2.6 Differences in Adhesive Behavior of the Five Different Organic Molecules on Hydroxylated Inorganic Surfaces
				2.6.1 Behavior of Single Ringed Organic Molecules
				2.6.2 Behavior of Double Ringed Organic Molecules
			2.7 Summary and Conclusions
		3 Atomistic Methods
			3.1 Monomer-Glass Adhesion
				3.1.1 Simulation Details
				3.1.2 Steered Molecular Dynamics
				3.1.3 Effect of Surface Hydration and Silica Structure
				3.1.4 Effect of Polyimide Chemistry
			3.2 Polymer Glass Adhesion: REAXFF
				3.2.1 Simulation Details with REAXFF
				3.2.2 Structural Properties
				3.2.3 Adhesion Properties and SMD Rate Dependency
				3.2.4 Structural Changes During Pulling Process
				3.2.5 Failure Mode
			3.3 Effect of Glass Roughness on Adhesion
				3.3.1 Method for Creating Surface Roughness on Glass
				3.3.2 Results
			3.4 Conclusion
		4 Potential Vistas in Interface Modeling
		References
	84 Design and Modeling of High-Strength, High-Transmission Auto Glass with High Sound Transmission Loss
		Contents
		1 Introduction
		2 Auto Glass Design: Materials and Acoustic Modeling
			2.1 Constitutive Relations and Modeling Sound Transmission Loss
				2.1.1 Solution Types
				2.1.2 Material Properties
				2.1.3 Boundary Conditions
				2.1.4 Definition of Sources
				2.1.5 Postprocessing
				2.1.6 High-Performance Computing (HPC) Considerations
			2.2 Sound Transmission Loss Models in PVB-Glass Multilayer Composites
		3 Conclusions and Future Work
			3.1 Glass Composite Models for Enhanced Sound Isolation Loss
			3.2 Opportunities for New Glass Models and Materials with Improved Sound Isolation
		References
Part XIII Nuclear Materials
	85 A Decade of Nuclear Materials Modeling: Status and Challenges
		Contents
		1 Introduction
		2 Contributions
		3 Summary and Outlook
		References
	86 Density Functional Theory Calculations Applied to Nuclear Fuels
		Contents
		1 Introduction
		2 Nuclear Fuel Performance Modeling, Multi-Scale Simulations, and Role of DFT Calculations
		3 DFT Calculations for Nuclear Fuels
		4 Thermodynamic and Kinetic Properties of Point Defects in Nuclear Fuels and their Behavior under Irradiation
			4.1 Point Defects under Thermal Equilibrium
			4.2 Point Defects under Irradiation
		5 Fission Gas Diffusion in Nuclear Fuels
		6 Thermal Conductivity of Nuclear Fuels
		7 Summary and Outlook
		References
	87 Interatomic Potentials for Nuclear Materials
		Contents
		1 Introduction
		2 Potential Functions
			2.1 Intra-molecular Functions
			2.2 Simple Pair Potentials for Model Systems
			2.3 Potentials for Metals and Alloys
			2.4 Potentials for Covalent Materials
			2.5 Potentials for Ionic Materials
			2.6 Charge Optimized Potentials and Reactive Force Fields
		3 Application of Potentials to Simulate the Primary Damage State
			3.1 Defects in Metals and Alloys
			3.2 Radiation Damage in a Covalent Material
			3.3 Radiation Effects in Ionic Materials
		4 Summary and Outlook
		References
	88 Molecular Dynamics Simulations of Non-equilibrium Systems
		Contents
		1 Introduction
		2 Modeling Approaches
		3 Interatomic Potentials for Simulation of Non-equilibrium Effects
		4 MD Simulation of Interaction of Energetic Ions with Materials
			4.1 Collision Cascades: Nuclear Stopping Power
			4.2 Electronic Stopping Power
			4.3 Thermostats for Simulations of Radiation Effects in Materials
		5 Modeling Radiation Damage Produced by Swift Heavy Ions
		6 Modeling of SHI Impacts by Using MD Methods
			6.1 Two-Temperature Molecular Dynamics Model
			6.2 Parameterization of the Inelastic Thermal Spike Model
		7 Simulations of Track Formation in Bulk Materials
		8 Conclusions
		References
	89 Kinetic Monte Carlo Algorithms for Nuclear Materials Applications
		Contents
		1 Introduction
		2 Methodology
			2.1 The Kinetic Monte Carlo Algorithm
			2.2 AKMC: Atomistic Kinetic Monte Carlo
			2.3 OKMC: Object Kinetic Monte Carlo
			2.4 EKMC: Event Kinetic Monte Carlo
		3 AKMC Applied to Modeling Fe and FeCr Alloys
		4 OKMC Applied to Modeling Fe and FeCr Alloys
		5 Conclusions
		References
	90 Rate Theory of Radiation Damage
		Contents
		1 Introduction and the Physics of Radiation-Generated Defects
		2 Theory of Cluster Dynamics
		3 Nucleation Theory
			3.1 Classical Theory
				3.1.1 The Becker-Döring Formulation
				3.1.2 The Steady State
				3.1.3 Time Lag
			3.2 Extension to Radiation Damage
		4 Mean-Field Theory of Void Growth
		5 Coupled Nucleation-Growth Rate Theory
		6 Defect Cluster Size Distribution
		7 Instabilities and Pattern Formation
		8 Conclusions
		References
	91 Discrete Dislocation Dynamics Simulations of Irradiation Hardening in Nuclear Materials
		Contents
		1 Introduction
		2 Brief Overview of DD Theory and Its Implementation
			2.1 Considerations Related to Boundary Conditions
				2.1.1 Using Periodic Boundary Conditions for Strain Hardening Simulations
				2.1.2 Coupling to Finite Elements for Simulations of Confined Volumes
				2.1.3 Anisotropic Elasticity
			2.2 Direct Consideration of Dislocation Partials for DDSimulations of FCC Metals
		3 Dislocation Interactions with Irradiation Obstacles
			3.1 Prismatic Loops
			3.2 Stacking Fault Tetrahedra
			3.3 Voids and Precipitates
		4 Applications
			4.1 Homogeneous Irradiation Hardening
				4.1.1 Simulations in Irradiated Cu
				4.1.2 Simulations in Fe
				4.1.3 Simulations in Zr
			4.2 Strain Localization
			4.3 Irradiated Thin Films
			4.4 Irradiated Micropillars
		5 Summary and Future Directions
		References
	92 Mesoscopic Modelling of Irradiation Damage Processes: Bridging Many-Body Mechanics and Thermodynamics in Rate Processes
		Contents
		1 Fluctuation–Dissipation Relation: The Bridge between Mechanics and Thermodynamics
			1.1 Many-Body Mechanics in Terms of the Fluctuation–Dissipation Ratio
			1.2 Quantum Statistics and Thermodynamics
			1.3 Thermodynamics of Ferromagnetic Metals
		2 Formulating Reaction Rates in Rate Processes in a Dynamic Scheme
		3 Summary and Outlook
		References
	93 Multiphysics Modeling of Nuclear Materials
		Contents
		1 Characteristics of Physics
			1.1 Solid Mechanics
			1.2 Diffusion Processes
			1.3 Phase-Field Microstructure
		2 Discretization Techniques
			2.1 Finite Element Method
			2.2 Other Methods
				2.2.1 Finite Difference Method
				2.2.2 Spectral Methods
				2.2.3 Peridynamics
		3 Solution Techniques
		4 Applications
			4.1 Fuel Performance
			4.2 Hydride Formation
			4.3 UO2 Microstructure Evolution
			4.4 Summary
		References
	94 Phase-Field Modeling of Microstructure Evolution in Nuclear Materials
		Contents
		1 Introduction
		2 Background to the Phase-Field Modeling Approach
		3 Numerical Implementation of Phase-Field Models
		4 Applications of Phase-Field Models to Nuclear Materials
			4.1 General Void Growth Kinetics
			4.2 Grain Growth in Porous Uranium Dioxide
			4.3 Hydride Precipitation in Zircaloys
		5 Conclusions and Outlook
		References
	95 Thermodynamic Modeling of Nuclear Fuel Materials
		Contents
		1 Introduction
		2 Classical Thermodynamics
		3 The Ideal Gas
		4 Ideal Mixing: The Statistical Mechanics Approach to Entropy
		5 Thermodynamic Models
			5.1 Pure Elements and Stoichiometric Compounds
			5.2 The Regular Solution Model
			5.3 The Associate Species Model
			5.4 Sublattice Models
			5.5 Quasichemical and Modified Quasichemical Models
			5.6 Excess Functions
		6 Data Sources
		7 Computational Thermodynamics
			7.1 Phase Diagrams
			7.2 CALPHAD Methodology
			7.3 Lattice Stabilities
				7.3.1 Lattice Stabilities from Extrapolation
				7.3.2 Lattice Stabilities from First Principles Calculations
			7.4 Computational Thermodynamic Codes
		8 Fuel Systems
			8.1 Ceramic Fuels and Ionic Crystalline Phases
			8.2 Metallic Fuels and Metallic Phases
			8.3 Ionic and Metallic Liquids
		9 Outlook
		References
Part XIV Radiation Damage
	96 Modeling of Radiation Damage in Materials: Best Practices and Future Directions
		Contents
		1 Introduction: A Historical Perspective
		2 Radiation Effects as a Multiphysics and Multiscale Problem
		3 Modeling Methods for Studying the Multiple Scales
		4 Conclusion
		References
	97 More Efficient and Accurate Simulations of Primary Radiation Damage in Materials with Nanosized Microstructural Features or Ion Beams
		Contents
		1 Introduction to Primary Radiation Damage
		2 BCA-MC Simulations of Primary Radiation Damage under Ion Irradiation
		3 The Necessity of Full-3D BCA-MC Simulations
			3.1 Examples Where Full 3D BCA Simulations Are Required
			3.2 3D Geometry Representation and Ray Tracing in Full-3D BCA-MC Simulations
			3.3 Dynamically Evolving Full-3D BCA Simulation Structures
			3.4 Maintaining 3D Simulation Efficiency
			3.5 Open Sourcing and Stopping Power Databases
		4 Comparisons Between MC and Molecular Dynamics (MD)
		5 Outlook for the Next 10 Years
		References
	98 Incorporating Electronic Effects in Molecular Dynamics Simulations of Neutron and Ion-Induced Collision Cascades
		Contents
		1 Introduction
			1.1 Phases of Cascade Dynamics
			1.2 Electronic Effects in Collision Cascades
		2 Electronic Effects in MD Cascade Simulations
			2.1 Cascades as a Function of Damage Energy
			2.2 Electronic Stopping as a Nonlocal Friction Force
			2.3 Electron-Phonon Coupling and Two-Temperature Molecular Dynamics
		3 Quantitative Comparisons with Experiment
			3.1 Ion Beam Mixing
			3.2 Primary Damage in TEM
		4 Outlook
		References
	99 Atomistic Kinetic Monte Carlo and Solute Effects
		Contents
		1 Introduction
		2 AKMC Method
		3 Hamiltonians for AKMC Simulations
			3.1 Exact Hamiltonians Based on DFT and Empirical Potentials
			3.2 Effective Hamiltonians Based on Cluster Expansions
				3.2.1 Pair Models
				3.2.2 Higher Order Cluster Expansion Models
			3.3 Neural Network and Machine Learning Methods
		4 Taking into Account Solute Effects in the Activation Barriers
		5 Specific Issues Linked to Irradiated Microstructures
		6 Future Directions and Perspectives
		References
	100 DFT-Parameterized Object Kinetic Monte Carlo Simulations of Radiation Damage
		Contents
		1 Introduction
		2 Formulation and Mathematical Aspects of the Kinetic Monte Carlo Algorithm
			2.1 The Master Equation
				2.1.1 Markov Processes
				2.1.2 Derivation of the Master Equation
		3 The Kinetic Monte Carlo Algorithm
			3.1 The Direct Method
			3.2 The First Reaction Method
			3.3 The Null Event Method
		4 Searching and Updating Algorithms
			4.1 Linear Search
			4.2 Binary Search
			4.3 Constant Time Search
		5 Object Kinetic Monte Carlo Methods
		6 Density Functional Theory to Calculate Propensities
		7 Examples
			7.1 Microstructural Evolution in α-Fe Under Irradiation
			7.2 Microstructural Evolution in W Under Fusion Conditions
		8 Limitations of the Method
		9 Conclusions
		References
	101 Rate Theory: Cluster Dynamics, Grouping Methods, and Best Practices
		1 Introduction
		Contents
		2 Cluster Dynamics Formalism
		3 Parametrization of Cluster Dynamics
		4 Solving Cluster Dynamics Equations
		5 Conclusions and Perspectives
		References
	102 Experimental Validation of Models: In Situ TEM for Radiation Damage
		Contents
		1 Introduction
		2 Capabilities and Limitations of the In Situ TEM for Visualizing Radiation-Produced Defects
			2.1 Atomic High-Resolution TEM (HRTEM)
			2.2 Nanoscale “Low-Resolution” Bright-Field and Dark-Field TEM
			2.3 Capabilities and Limitations of In Situ TEM
		3 Key Advances in the Last Ten Years in the In Situ TEM forRadiation-Produced Defects
			3.1 Direct Evaluation of Dynamic Properties of Nanoscale Defects
				3.1.1 Motion of Nanoscale Defects and Their Interaction with Other Defects
				3.1.2 Growth or Shrinkage of Nanoscale Defects
			3.2 Indirect Evaluation of Dynamic Properties of Invisible Atomic-Scale Defects
				3.2.1 Fast-Moving Point Defects
				3.2.2 Collision Cascade Defects
		4 Outlook of the Next Ten Years of the In Situ TEM for Radiation-Produced Defects
		References
	103 Modeling Radiation-Induced Segregation and Precipitation: Contributions and Future Perspectives from Artificial Neural Networks
		Contents
		1 Introduction
		2 Artificial Neural Networks: A Practical Form of Artificial Intelligence
			2.1 The Multilayer Perceptron: A Universal Approximation Machine
			2.2 Supervised Training
		3 Enhanced Atomistic Kinetic Monte Carlo Models
			3.1 Assuming a Rigid-Lattice Description of the Studied System
			3.2 Applications Beyond the Rigid-Lattice Limit
		4 Neural-Network Potentials Fitted from DFT
		5 Future Perspectives: Proper Modeling of Radiation-Induced Hardening in Ferritic Steels
		6 Conclusive Remarks
		References
Part XV Multiscale Modeling of Diseases
	104 Multiscale Modeling of Diseases: Overview
		Contents
		1 Overview of Recent Advances
		2 Outlook
		3 Brief Introduction of the Chapters
		References
	105 Domain Decomposition Methods for Multiscale Modeling
		Contents
		1 Introduction
		2 Domain Decomposition Methods for Simple Fluids
			2.1 Molecular Dynamics
			2.2 Navier-Stokes Equations
			2.3 Concurrent Coupling Between Particle Dynamics and Continuum Description
			2.4 Relaxation Dynamics
			2.5 Maxwell Buffer
			2.6 Least Constraint Dynamics
			2.7 Flux-Exchange Coupling
			2.8 Some Comments on Different Coupling Strategies
		3 Domain Decomposition Methods for Complex Fluids: Adaptive Resolution Scheme
		4 Summary and Perspectives
		References
	106 Particle-Based Methods for Mesoscopic Transport Processes
		Contents
		1 Introduction
		2 Mesoscopic Thermal Transport
		3 Mesoscopic Diffusive and Reactive Transport
		4 Mesoscopic Ionic Transport
		5 Summary
		References
	107 Continuum- and Particle-Based Modeling of Human Red Blood Cells
		Contents
		1 Introduction
		2 Continuum-Based Models
		3 Particle-Based Models
		4 Summary
		References
	108 Computational Models of Eukaryotic Cells in Health and Disease
		Contents
		1 Introduction
		2 Modeling Approaches
			2.1 Suspended Cell Models
			2.2 Adherent Cell Models
		3 Conclusion
		References
	109 Multiscale Modeling of Malaria-Infected Red Blood Cells
		Contents
		1 Introduction
		2 Methods and Models
			2.1 Structure of Healthy and Infected Red Blood Cells
			2.2 Overview of Hydrodynamic Methods
			2.3 Adhesive Dynamics of Spherical Cells
			2.4 Modeling Cell Deformation
		3 Results
			3.1 RBC Shapes and Mechanics
			3.2 Mechanics of RBC Invasion by a Parasite
			3.3 RBC Remodeling During Infection
			3.4 RBC Mechanics During Infection
			3.5 Adhesion of Infected Cells
			3.6 Blood Rheology in Malaria
			3.7 Blood Flow in Malaria
			3.8 Malaria and Microfluidics
		4 Discussion and Outlook
		References
	110 Multiscale Modeling of Sickle Cell Anemia
		Contents
		1 Introduction
		2 Intracellular Polymerization of Sickle Hemoglobin
		3 Biorheology of Sickle RBCs and Sickle Cell Blood
		4 Adhesive Properties of Sickle RBCs
			4.1 Adhesive Dynamics
			4.2 Vaso-Occlusion Crisis
		5 Summary
		References
	111 Multiscale Modeling of Blood Flow-Mediated Platelet Thrombosis
		Contents
		1 Introduction
			1.1 Significance and Rationale for a Multiscale Model
			1.2 Flow-Induced Mechanisms of Platelet Activation, Aggregation, and Thrombosis
			1.3 Aggregation, Adhesion, and Wall Interaction
			1.4 Continuum Approaches for Blood Flow at the Microscale
			1.5 Coarse-Grained Particle Methods at the Mesoscale
		2 Hierarchical Multiscale Modeling of Platelet Thrombosis
			2.1 Molecular Dynamics Modeling of Receptor-Ligand Interactions
			2.2 An Integrated DPD-CGMD Modeling Approach
				2.2.1 Coarse-Grained Molecular Dynamics Model of Platelet Cellular Structure
				2.2.2 Modeling Blood Plasma Using DPD Fluid Model
				2.2.3 DPD-CGMD Spatial Interfacing
				2.2.4 Modeling the Highly Resolved Mechano-Transduction Process of Hemodynamic Stresses in Platelets
				2.2.5 Modeling the Activation of Platelets and Formation of Filopodia
				2.2.6 Measuring Platelet Stiffness and Deformation with Dielectrophoresis-Mediated Electro-Deformation
			2.3 Seamless Multiscale Modeling of Thrombosis Using Dissipative Particle Dynamics
			2.4 Continuum and Particle/Continuum Modeling of Thrombosis
		3 Concurrent Coupling Using a Domain Decomposition Approach
		4 Multiple Time-Stepping (MTS) Algorithm for Efficient Multiscale Modeling
		5 Comments on Long-Term Modeling of Thrombus Formation
		References
	112 Cluster-Guided Multiscale Lung Modeling via Machine Learning
		Contents
		1 Introduction
		2 CT-Based Multiscale Lung Model
			2.1 Pipeline for a Lung Model
				2.1.1 Image Segmentation and Processing
				2.1.2 Airway Geometrical Modeling
				2.1.3 Image Registration
				2.1.4 Linking Structure and Function for BCs
				2.1.5 Turbulence Modeling and CFD Simulation
			2.2 CFD-Predicted Variables in the Human Lungs
				2.2.1 Turbulent Flow in the Airways
				2.2.2 Inhaled Particle Transport and Deposition
		3 Machine Learning of CT Imaging Lung Data in Multicenter Setting
			3.1 Machine Learning of Asthma Populations
				3.1.1 Multiscale Imaging-Based Metrics
				3.1.2 Coping with Intersubject Variability
				3.1.3 Coping with Inter-site Variability
				3.1.4 Dimensional Reduction and Clustering
			3.2 Extension of MICA to COPD Populations
				3.2.1 New QCT Imaging-Based Metrics for COPD
				3.2.2 Clustering of Current Smoker Clusters
			3.3 Sensitivity of Multiscale Approach in Differentiating Overlap Syndrome
		4 Integration of CFD and MICA for Cluster-Guided Analysis
		5 Conclusions
		References
Part XVI Computational Crystal Structure: Prediction and Materials Discovery
	113 Computational Crystal Structure Prediction: An Introduction
		Contents
		1 Introduction
		2 Contributions
		3 Future Perspectives
		References
	114 CALYPSO Method for Structure Prediction and Its Applications to Materials Discovery
		Contents
		1 Introduction
		2 CALYPSO Structure Prediction Method
			2.1 General Theory of the CALYPSO Method
				2.1.1 Generation of Random Structures with Symmetry Constraints
				2.1.2 Structural Characterization Techniques
				2.1.3 Structural Evolution via Particle Swarm Optimization Algorithm
				2.1.4 Local Structure Optimization
			2.2 Features of the CALYPSO Method
				2.2.1 3D Crystals
				2.2.2 2D Layers and Atomic Adsorption
				2.2.3 2D Surfaces
				2.2.4 0D Nanoclusters or Molecules
				2.2.5 X-Ray Diffraction Data-Assisted Structure Searches
				2.2.6 Inverse Design of Functional Materials
		3 Materials Discovery Using CALYPSO
			3.1 Superconductors
				3.1.1 Hydrogen-Rich Compounds
				3.1.2 Non-hydrogen Compounds
			3.2 Superhard Materials
				3.2.1 Light-Element Compounds
				3.2.2 Transition-Metal–Light-Element Compounds
		4 Conclusions and Prospects
		References
	115 Adaptive Genetic Algorithm for Structure Prediction and Application to Magnetic Materials
		Contents
		1 Introduction
		2 Adaptive Genetic Algorithm
		3 Application to Magnetic Materials
			3.1 Unraveling the Structural Mystery of Zr2Co11Polymorphs
			3.2 Prediction of Metastable Transition Metal Nitride Structures with High Magnetic Anisotropy
		4 Concluding Remarks
		References
	116 Multi-objective Optimization as a Tool for Material Design
		Contents
		1 Introduction
		2 What Is the Pareto Front?
		3 Different MO Methods
			3.1 Layer Classification (A Simple Pareto Ranking)
			3.2 Vector Evaluated Genetic Algorithm (VEGA) (Schaffer 1985)
			3.3 Non-dominated Sorting Genetic Algorithm (NSGA)
			3.4 Pareto Envelope-Based Selection Algorithm (PESA)
			3.5 Strength Pareto Evolutionary Algorithm (SPEA)
		4 Combining MO Optimization with USPEX for Material Design
			4.1 Example 1: MoxNy
			4.2 Example 2: FexBy
			4.3 Example 3: MoxBy
		5 Conclusion
		References
	117 Minima Hopping Method for Predicting Complex Structures and Chemical Reaction Pathways
		Contents
		1 Introduction
		2 The Minima Hopping Method
			2.1 Principles of the Minima Hopping Method
			2.2 The Minima Hopping Algorithm
			2.3 Optimizing Moves on the Potential Energy Surface
			2.4 Metrics for Measuring Structure Similarities
			2.5 Influence of Seed Structures
			2.6 Finding Chemical Reaction Pathways
		3 Applications in Materials Discovery
			3.1 High-Pressure Materials Discovery
			3.2 Constrained Structural Searches
		4 Conclusions
		References
	118 Stochastic Surface Walking Method and Applications to Real Materials
		Contents
		1 Introduction
		2 Stochastic Surface Walking (SSW) Method
		3 SSW-Crystal Method
		4 SSW Reaction Sampling (SSW-RS)
			4.1 Reaction Sampling
			4.2 Pathway Building
		5 Application Examples
			5.1 Global PES and New Crystal Phases of TiO2
			5.2 Zirconia Phase Transitions
			5.3 Graphite to Diamond Phase Transition
		6 Concluding Remarks
		References
	119 First-Principles-Assisted Structure Solution: Leveraging Density Functional Theory to Solve Experimentally-Observed Crystal Structures
		Contents
		1 Introduction
		2 The FPASS Method
		3 Selected Results
			3.1 Li2O2
			3.2 MgNH
			3.3 Na-Pb System
			3.4 LiSbO3
			3.5 Other Solutions
		4 Discussion
		References
	120 Computational Modeling and the Design of Perovskite Solar Cells
		Contents
		1 Introduction
		2 Perovskite Solar Cells
			2.1 Bulk Properties of MAPbI3
				2.1.1 Electronic Structure
				2.1.2 Optical Properties
				2.1.3 Spectroscopic Limited Maximum Efficiency (SLME)
			2.2 Influence of Defects
				2.2.1 Formation Energies of Intrinsic Defects
				2.2.2 Transition Energies of Intrinsic Defects
				2.2.3 Effects of Grain Boundaries
		3 Design of Novel Perovskite Solar Cell Absorbers
		4 Future Perspectives
		References
Index