Materials Informatics,
Edition 1 Molecules, Crystals, and BeyondEditors: By Krishna Rajan
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Description
Materials Informatics: Molecules, Crystals, and Beyond discusses the role of information science in aiding the discovery and interpretation of multiscale relationships that are critical to materials discovery, design, and optimization.
The book anchors Materials Informatics as being at the intersection of thermodynamics and information theory. This perspective offers a framework for navigating the multidimensional complexities of modern materials science. The use of informatics in a wide array of applications is discussed, ranging from thermodynamic modeling to autonomous experimentation. Key challenges and strategies in Materials Informatics are explored, including the development of physics-/chemistry-informed data representations of structure and properties, the application of machine learning for structure and property prediction and screening for targeted properties, and the utilization of techniques such as graphics recognition, foundational artificial intelligence, and statistically driven visualization tools in deciphering processing-structure-property-performance relationships in materials.
The book provides a valuable reference for academic and industrial researchers, as well as graduate students, interested in the role of informatics as an integral part of materials science and engineering.
Key Features
- Explores the nature of data curation from the perspective of both data production and consumption and the different paradigms of data management
- Highlights the role of informatics in correlative imaging for different genres of microscopy methods ranging from optical imaging to atomic-scale tomography
- Provides a framework for transforming materials science and engineering education through the lens of Materials Informatics
About the author
By Krishna Rajan, SUNY Distinguished Professor and Erich Bloch Chair, Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA
1.1 Information content and complexity
1.2 Data dimensionality and multiscale information
1.3 From uncertainty to insight in multiscale data
2. Enabling knowledge discovery from data
2.1 Computational toolkit
2.2 Materials representations
3. Informatics for thermodynamics: Stability to synthesizability
3.1 Electronic structure
3.2 Mapping phase equilbria
3.3 Synthesizability
3.4 Enabling hypothesis generation
4. Pixels to properties
4.1 Imaging: A high-dimensional data landscape
4.2 Learning from images and spectra
4.3 Data landscape for 3D atomic-scale imaging
5. Combinatorial to autonomous experimentation
5.1 Evolution of combinatorial experimental strategies
5.2 The transition to autonomous experimentation
6. Mapping connections and pathways
6.1 Materials cartography
6.2 Mapping the shape of data
6.3 Networks for materials design
7. Sustaining the growth of the materials informatics ecosystem
7.1 Curation of data
7.2 Guiding principles for databases
7.3 Databases as recommendation engines
7.4 Constants and bounds in material properties
8. Shifting the educational paradigm: Discovering concepts and connections
8.1 Enabling concept discovery in material science
8.2 A pedagogical framework for materials informatics
Advanced students, materials scientists, and academic and industrial researchers interested in materials informatics and materials design and discover
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