10 Crystallographic diffraction techniques and density functional theory: two sides of the same coin?
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Daniel Fritsch
Abstract
Over the last decades, materials science has developed into an independent research area of science and engineering, thereby merging elements of disciplines such as solid-state physics, chemistry, and crystallography. With the advent of density functional theory and the widespread availability of high-performance computing facilities, computational materials science emerged as a particularly important subfield. Materials science pursues the improvement of already known and the design and discovery of new materials to be utilized in current and future technological applications, ideally taking into account their environmental impact and sustainability. One prominent way to influence material properties uses substitutional and/or occupational disorder, as in solid solutions of different materials or controlled changes in defect concentrations. The accurate investigation of substitutional and/or occupational disorder with experimental and theoretical methods poses fundamentally different problems. On the one hand, experimental diffraction techniques usually employed in crystallography, provide only averaged information of material properties and require additional experimental techniques to explore local disorder. On the other hand, commonly applied periodic boundary conditions within density functional theory (DFT) require the application of supercells to describe substitutional and/or occupational disorder. In a way, diffraction techniques and DFT can be viewed as a topdown and bottom-up approach to materials science investigations. This chapter presents recent advances in the investigation of structure-property relations from bottom-up approaches (DFT) with a particular focus on functional energy materials. Advantages, disadvantages, and limitations of this method will be discussed and how the investigation of material properties can be supplemented by top-down approaches (diffraction techniques) usually applied in crystallography.
Abstract
Over the last decades, materials science has developed into an independent research area of science and engineering, thereby merging elements of disciplines such as solid-state physics, chemistry, and crystallography. With the advent of density functional theory and the widespread availability of high-performance computing facilities, computational materials science emerged as a particularly important subfield. Materials science pursues the improvement of already known and the design and discovery of new materials to be utilized in current and future technological applications, ideally taking into account their environmental impact and sustainability. One prominent way to influence material properties uses substitutional and/or occupational disorder, as in solid solutions of different materials or controlled changes in defect concentrations. The accurate investigation of substitutional and/or occupational disorder with experimental and theoretical methods poses fundamentally different problems. On the one hand, experimental diffraction techniques usually employed in crystallography, provide only averaged information of material properties and require additional experimental techniques to explore local disorder. On the other hand, commonly applied periodic boundary conditions within density functional theory (DFT) require the application of supercells to describe substitutional and/or occupational disorder. In a way, diffraction techniques and DFT can be viewed as a topdown and bottom-up approach to materials science investigations. This chapter presents recent advances in the investigation of structure-property relations from bottom-up approaches (DFT) with a particular focus on functional energy materials. Advantages, disadvantages, and limitations of this method will be discussed and how the investigation of material properties can be supplemented by top-down approaches (diffraction techniques) usually applied in crystallography.
Chapters in this book
- Frontmatter I
- Foreword V
- Contents VII
- List of contributors IX
- 1 In situ tools for the exploration of structure–property relationships 1
- 2 Understanding stacking disorder in layered functional materials using powder diffraction 55
- Crystal chemistry investigations on photovoltaic chalcogenides 93
- 4 Energy band gap variations in chalcogenide compound semiconductors: influence of crystal structure, structural disorder, and compositional variations 123
- 5 Halide semiconductors: symmetry relations in the perovskite type and beyond 153
- 6 Structural ordering in ceria-based suboxides applied for thermochemical water splitting 185
- 7 The influence of electrode material crystal structure on battery performance 217
- 8 Hydroborates as novel solid-state electrolytes 265
- 9 Crystallographic challenges in corrosion research 291
- 10 Crystallographic diffraction techniques and density functional theory: two sides of the same coin? 317
- 11 Crystallographic deviants: modelling symmetry shirkers 339
- Index 355
Chapters in this book
- Frontmatter I
- Foreword V
- Contents VII
- List of contributors IX
- 1 In situ tools for the exploration of structure–property relationships 1
- 2 Understanding stacking disorder in layered functional materials using powder diffraction 55
- Crystal chemistry investigations on photovoltaic chalcogenides 93
- 4 Energy band gap variations in chalcogenide compound semiconductors: influence of crystal structure, structural disorder, and compositional variations 123
- 5 Halide semiconductors: symmetry relations in the perovskite type and beyond 153
- 6 Structural ordering in ceria-based suboxides applied for thermochemical water splitting 185
- 7 The influence of electrode material crystal structure on battery performance 217
- 8 Hydroborates as novel solid-state electrolytes 265
- 9 Crystallographic challenges in corrosion research 291
- 10 Crystallographic diffraction techniques and density functional theory: two sides of the same coin? 317
- 11 Crystallographic deviants: modelling symmetry shirkers 339
- Index 355
