Hyperordered Structures in Materials: Disorder in Order and Order within Disorder (The Materials Research Society Series)

Preface
Contents
Abbreviations
Part I Hyperordered Structures: Disorder in Order/Order within Disorder
1 From Point Defects to Defect Complexes
	1.1 Doping and Functionality
	1.2 Beyond the Limitation of Point Defects
	1.3 Dopant‒Vacancy Pairs
	1.4 Defect Complexes with Sub-Nanometer Scale
		1.4.1 Toward Understanding Defect Complexes Based on Hyperordered Structures
	References
2 Topological Order and Hyperorder in Oxide Glasses and Liquids
	2.1 Topological Order−Disorder
	2.2 Topological Disorder in Silica Polymorph
	2.3 Cavity Distribution
	2.4 Persistent Homology Analysis
	2.5 Hyperordered Oxide Glasses and Liquids
		2.5.1 Densified Silica Glass
		2.5.2 Intermediate Alumina Glass
		2.5.3 Levitated Erbia Liquid
	2.6 Concluding Remarks
	References
Part II Characterization of Hyperordered Structures
3 Atomic-Resolution Holography
	3.1 Introduction
	3.2 Principle of Atomic-Resolution Holography
		3.2.1 Recording Process
		3.2.2 Normal Mode
		3.2.3 Inverse Mode
		3.2.4 Effect of Thermal Vibration and Fluctuation
	3.3 Overview of Atomic Image Reconstruction
		3.3.1 Barton\'s Algorithm
		3.3.2 Fitting-Based Atomic Image Reconstruction
	3.4 X-ray Fluorescence Holography (XFH)
		3.4.1 Hologram Oscillations in Fluorescent X-Rays
		3.4.2 Apparatus
		3.4.3 Applications
		3.4.4 Recent Developments
	3.5 Neutron Holography (NH)
		3.5.1 Roles of Neutrons in Studies of Hyperordered Structures
		3.5.2 Inverse Mode NH Using White Neutrons
		3.5.3 Apparatus
		3.5.4 Emitter Elements for NH
		3.5.5 Applications
	3.6 Photoelectron Holography (PEH)
		3.6.1 Apparatus
		3.6.2 Analysis Method
		3.6.3 Applications
	3.7 Inverse Photoelectron Holography (IPEH)
		3.7.1 Apparatus
		3.7.2 Applications
	3.8 Summary and Outlook
	References
4 X-Ray and Neutron Pair Distribution Function Analysis
	4.1 Introduction
	4.2 Diffraction Theory
	4.3 PDF Diffractometers at Advanced Quantum Beam Facilities
	4.4 GeO2 Crystal and Glass
	4.5 SiO2 Glass
	4.6 Other Single-Component Disordered Materials
	4.7 Al2O3 Glass (Single-Component Intermediate Oxide Glass)
	4.8 Diffraction Measurements Under High Temperature
	4.9 X-Ray Diffraction Measurements Under High Pressure
	4.10 Diffraction Measurements of Silica and Silicate Glasses Under High Pressure
	4.11 Permanently Densified SiO2 Glass Recovered After Hot Compression
	4.12 Summary
	References
5 Angstrom-Beam Electron Diffraction Technique for Amorphous Materials
	5.1 Background
	5.2 Fundamentals of Angstrom-Beam Electron Diffraction
		5.2.1 Global and Local Diffraction of Amorphous Materials
		5.2.2 Diffraction from a Single Atomic Cluster
		5.2.3 Effect of Specimen Thickness
		5.2.4 Measuring Equipment
	5.3 Applications of Angstrom-Beam Electron Diffraction
		5.3.1 Metallic Glasses
		5.3.2 Silicon Monoxide
		5.3.3 Phase-Change Materials
	5.4 Associated Techniques
		5.4.1 Angstrom-Beam Electron Diffraction Mapping
		5.4.2 Local Reverse Monte Carlo Modeling
		5.4.3 Virtual Angstrom-Beam Electron Diffraction
	5.5 Summary
	References
6 Dynamics
	6.1 Introduction
	6.2 Space and Time Scales of Dynamical Methods
	6.3 Principles of Inelastic Scattering
	6.4 Inelastic Neutron Scattering (INS)
	6.5 Inelastic X-Ray Scattering (IXS)
	6.6 Nuclear Resonant Inelastic X-Ray Scattering (NRIXS)
	6.7 Time-Domain Interferometry (TDI)
	6.8 Summary and Perspective
	References
7 Property Measurements of Molten Oxides at High Temperature Using Containerless Methods
	7.1 Introduction
	7.2 Methods for Containerless Processing with Oxide Samples
		7.2.1 Aerodynamic Levitation
		7.2.2 Aero-Acoustic Levitation
		7.2.3 Gas Film Levitation
		7.2.4 Electrostatic Levitation
	7.3 Thermophysical Property Measurements of Refractory Oxide Melts Using Containerless Methods
		7.3.1 Density
		7.3.2 Surface Tension and Viscosity
		7.3.3 Thermodynamic Properties
		7.3.4 Temperature Measurement
	7.4 Conclusions
	References
Part III Computational Approaches to Hyperordered Structures
8 Density Functional Theory Calculations for Materials with Complex Structures
	8.1 Quantum Mechanics Calculations
	8.2 Ab Initio Molecular Orbital Theory
	8.3 Density Functional Theory (DFT)
	8.4 Application of DFT to Defects, Surfaces, and Interfaces
		8.4.1 As and B Co-Doped Si
		8.4.2 Cu–Zn Surface Alloying on Cu(997) Using the Machine Learning Potential
		8.4.3 Equilibrium Step Fluctuations on the Cu(111) Surface Using Kinetic Monte Carlo Simulation
		8.4.4 Formic Acid Adsorption and Decomposition on Cu(111) in Micro-Kinetic Analysis
		8.4.5 Large-Scale DFT Calculations
	References
9 Molecular Dynamics
	9.1 Introduction of Biological Hyperordered Structure, Metal Proteins
	9.2 Classical MD Simulation for Biological Systems Such as Proteins
	9.3 Force Field Parameters of Active Sites of Metal Proteins
	9.4 Application of MD Simulation to Ferredoxin  as a Biological Hyperordered Structure
	9.5 Approach to Disordered Materials
	9.6 Silica-Related Materials
	9.7 Silicate–Water Materials
	9.8 Ab Initio Molecular Dynamics
	9.9 Molecular Dynamics with Machine-Learning Potentials
	References
10 Reverse Monte Carlo Modeling of Non-crystalline and Crystalline Materials
	10.1 Introduction
	10.2 Basics of RMC Modeling
		10.2.1 Algorithm
		10.2.2 Example of SiO2 Glass
	10.3 Reverse Monte Carlo Modeling for Crystals
		10.3.1 Initial Configuration and Modeling
		10.3.2 Convolution of Structure Factor
	10.4 Some Remarks on RMC Modeling
		10.4.1 Uniqueness
		10.4.2 Reference System
	10.5 Summary
	References
11 Structural-Order Analysis Based  on Applied Mathematics
	11.1 Introduction
	11.2 Persistence Homology
		11.2.1 Foundation of PH
		11.2.2 Mathematical Idea
		11.2.3 Toy Examples
		11.2.4 Toward Applications in Materials Science
		11.2.5 Data Analysis Using HomCloud
	11.3 Ring Analysis
		11.3.1 Notation and Preliminaries
		11.3.2 Ring Criteria Based on the Shortest Distance
		11.3.3 Statistical Analysis Using Enumerated Rings
	11.4 Application for the Structural-Order Analysis of Amorphous Silica
	References
12 Machine Learning
	12.1 Background
	12.2 Supervised Learning
		12.2.1 Problem Settings in Machine Learning
		12.2.2 Linear Models
		12.2.3 Tree-Based Models
		12.2.4 Neural Networks
		12.2.5 Evaluation of Generalization Performance
	12.3 Machine Learning Potential
		12.3.1 Overview of Machine Learning Potentials
		12.3.2 Application Examples
	References
Part IV Physicochemical Properties of Hyperordered Materials
13 Dielectric Materials with Hyperordered Structures
	13.1 Fundamentals of Dielectric Materials
	13.2 Permittivity Engineering in a Homogeneous System
	13.3 Permittivity Engineering in an Inhomogeneous System
	13.4 Toward Functional Local Structures in Dielectric Materials
	13.5 Summary
	References
14 Hyperordered Structures in Microporous Frameworks in Zeolites
	14.1 Introduction
		14.1.1 Definition
		14.1.2 Zeolite Synthesis
	14.2 Hyperordered Structures in Zeolites
		14.2.1 Polymorphs
	14.3 Conclusion
	References
15 Glasses with Hyperordered Structures
	15.1 Basis of the Structure of Conventional Oxide Glasses
	15.2 Silica Glass for Optical Communications
	15.3 Mixed Alkali Effect in Silicate Glasses
	15.4 Densely Packed Glasses Fabricated by a Levitation Technique
	15.5 Close-Packed Structure in Amorphous IZO Films
	15.6 Summary
	References
16 Biological Materials
	16.1 Photosynthetic Electron Transfer Reaction
	16.2 Photosystem II (PSII)
	16.3 Cytochrome b6f
	16.4 Plastocyanin (PC)
	16.5 Photosystem I (PSI)
	16.6 Ferredoxin (Fd)
	16.7 Ferredoxin–NADP+ Reductase (FNR)
	16.8 Electron Transfer Between Fd and FNR
	References
17 Battery and Fuel Cell Materials with Hyperordered Structures
	17.1 Background of Energy Materials
	17.2 Electrode with Rocksalt Structure for LIBs
	17.3 Electrode with Layered Structure for LIBs
	17.4 Electrode Nanoparticle for MRBs
	17.5 Fuel Cell Materials
	17.6 Summary
	References
18 Superconductors with Hyperordered Structures
	18.1 Basis of Superconductivity
	18.2 Intercalation of Metals and Molecules into Iron Chalcogenide (FeSe)
	18.3 Bi-S2 Compounds: Layer-By-Layer Structure
	18.4 Cluster-Based Superconductors
	18.5 Superconductivity in Quasicrystals
	18.6 Superconductivity in Graphite and Graphene
	18.7 Superconductivity in Carrier-Doped Semiconductors
	18.8 Summary
	References
19 Ordered and Disordered Metal Oxide for Biomass Conversion
	19.1 Introduction
		19.1.1 Catalysis: Basic Principles
		19.1.2 Biomass as s Sustainable Carbon Source
		19.1.3 Metal Oxide Catalysts
	19.2 Zeolites for Biomass Conversion
		19.2.1 Lewis Acidic Zeolites
		19.2.2 Sn-Beta Catalyst for Biomass Conversion
		19.2.3 Active Sites Investigation of Sn-Beta Zeolite
	19.3 Nb and Ti Based Oxides, Water Tolerant Active Site Determination
		19.3.1 Niobium Based Oxide for Sugar Conversion
		19.3.2 Sugar Dehydration with Amorphous and Low-Crystalline Ti-Based Oxides
	19.4 Conclusion and Outlook
	References
Index