Principles of Inorganic Materials Design

John N. Lalena, David A. Cleary, Olivier B.M. Hardouin Duparc

• Publisher: Wiley
• Year: 2020
• Print ISBN: 9781119486831
• eBook ISBN: 9781119486763
• Edition: 3
• Topic: Technology & Engineering
• Subtopic: Inorganic Chemistry
• Index: Technology & Engineering

Learn the fundamentals of materials design with this all-inclusive approach to the basics in the field

Study of materials science is an important aspect of curricula at universities worldwide. This text is designed to serve students at a fundamental level, positioning materials design as an essential aspect of the study of electronics, medicine, and energy storage. Now in its 3rd edition, Principles of Inorganic Materials Design is an introduction to relevant topics including inorganic materials structure/property relations and material behaviors.

The new edition now includes chapters on computational materials science, intermetallic compounds, and covalent compounds. The text is meant to aid students in their studies by providing additional tools to study the key concepts and understand recent developments in materials research. In addition to the many topics covered, the textbook includes:

• Accessible learning tools to help students better understand key concepts

• Updated content including case studies and new information on computational materials science

• Practical end-of-chapter exercises to assist students with the learning of the material

• Short biographies introducing pioneers in the field of inorganic materials science

For undergraduates just learning the material or professionals looking to brush up on their knowledge of current materials design information, this text covers a wide range of concepts, research, and topics to help round out their education. The foreword to the first edition was written by the 2019 Chemistry Nobel laureate Prof. John B. Goodenough.

1
Crystallographic Considerations

There are many possible classification schemes for solids that can be envisioned. We can categorize a material based solely on its chemical composition (inorganic, organic, or hybrid), the primary bonding type (ionic, covalent, metallic), its structure type (catenation polymer, extended three‐dimensional network), or its crystallinity (crystalline or noncrystalline). It is the latter scheme that is the focus of this chapter. A crystalline material exhibits a large degree of structural order in the arrangement of its constituent particles, be they atoms, ions, or molecules, over a large length scale whereas a noncrystalline material exhibits structural order only over the very short‐range length scale corresponding to the first coordination sphere. It is structural order – the existence of a methodical arrangement among the component particles – that makes the systematic study and design of materials with prescribed properties possible.

A crystal may be explicitly defined as a homogeneous solid consisting of a periodically repeating three‐dimensional pattern of particles. There are three key structural features to crystals, between physics and mathematics:

1. The motif, which is the group of atoms or molecules repeated at each lattice point.
2. Symmetry, the geometric arrangement of the lattice points, defined by a repeating unit cell.
3. Long‐range (translational) order (LRO), referring to the periodicity, or regularity in the arrangement of the material's atomic or molecular constituents on a length scale at least a few times larger than the size of the unit cell.

The presence of a long‐range order allows crystals to scatter incoming waves, of appropriate wavelengths, so as to produce discrete diffraction patterns, which, in turn, ultimately enables ascertainment of the actual atomic positions and, hence, crystalline structure. The periodic LRO can be extended to quasiperiodic LRO to encompass quasicrystals; see Section 1.1.2.

1.1 Degrees of Crystallinity

Crystallinity, like most things, can vary in degree. Even single crystals (a.k.a. monocrystals) have intrinsic point defects (e.g. lattice site vacancies) and extrinsic point defects (e.g. impurities), as well as extended defects such as dislocations. Defects are critical to the physical properties of crystals and will be extensively covered in later chapters. What we are referring to here with the degree of crystallinity is not the simple proportion of defects present in the solid, but rather the spectrum of crystallinity that encompasses the entire range from really crystalline to fully disordered amorphous solids. Table 1.1 lists the various classes. Let us take each of them in the order shown.

Table 1.1 Degrees of crystallinity.

Type	Defining features
Monocrystalline	LRO
Quasicrystalline	Noncrystallographic rotational symmetry, no LRO
Polycrystalline	Crystallites separated by grain boundaries
Semicrystalline	Crystalline regions separated by amorphous regions
Amorphous and glassy state	No LRO, no rotational symmetry, does possess short‐range order

1.1.1 Monocrystalline Solids

At the top of the list is the single crystal, or monocrystal, which has the highest degree of order. Several crystalline materials of enormous technological or commercial importance are used in monocrystalline form. Figure 1.1a shows a drawing of a highly symmetrical quartz crystal, such as might be grown freely suspended in a fluid. For a crystal, the entire macroscopic body can be regarded as a monolithic three‐dimensional space‐filling repetition of the fundamental crystallographic unit cell. Typically, the external morphology of a single cryst...

Table of contents

• Cover
• Table of Contents
• Foreword to Second Edition
• Foreword to First Edition
• Preface to Third Edition
• Preface to Second Edition
• Preface to First Edition
• Acronyms
• 1 Crystallographic Considerations
• 2 Microstructural Considerations
• 3 Crystal Structures and Binding Forces
• 4 The Electronic Level I: An Overview of Band Theory
• 5 The Electronic Level II: The Tight‐Binding Electronic Structure Approximation
• 6 Transport Properties
• 7 Hopping Conduction and Metal–Insulator Transitions
• 8 Magnetic and Dielectric Properties
• 9 Optical Properties of Materials
• 10 Mechanical Properties
• 11 Phase Equilibria, Phase Diagrams, and Phase Modeling
• 12 Synthetic Strategies
• 13 An Introduction to Nanomaterials
• 14 Introduction to Computational Materials Science
• 15 Case Study I: TiO2
• 16 Case Study II: GaN
• Appendix A: List of the 230 Space Groups
• Appendix B: The 32 Crystal Systems and the 47 Possible Forms
• Appendix C: Principles of Tensors
• Appendix D: Solutions to Practice Problems
• Index
• End User License Agreement