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Elsevier

Materials Informatics

Molecules, Crystals, and Beyond

  • 1st Edition - June 19, 2026
  • Latest edition
  • Author: Krishna Rajan
  • Language: English

Materials Informatics: Molecules, Crystals, and Beyond discusses the role of information science in aiding the discovery and interpretation of multiscale relationships that are… Read more

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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

Readership

Advanced students, materials scientists, and academic and industrial researchers interested in materials informatics and materials design and discover

Table of contents

1. Information science for materials science

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

Product details

  • Edition: 1
  • Latest edition
  • Published: June 26, 2026
  • Language: English

About the author

KR

Krishna Rajan

Krishna Rajan is the SUNY Distinguished Professor and Erich Bloch Chair of the Department of Materials Design and Innovation (MDI) at the University at Buffalo; with a joint appointment as Chief Scientist in the Energy Processes and Materials Division at Pacific Northwest National Laboratory (PNNL). He has pioneered the field of Materials Informatics and data driven discovery in materials science and engineering and its impact on characterization, processing, and modeling of materials. He has received numerous recognitions including the Alexander von Humboldt Award from Germany, the CSIRO- Australia Distinguished Visiting Scientist Award, the CNRS Visiting Professorship from France and the Presidential Lecture Award from the National Institute of Materials Science, Japan. Dr Rajan received his undergraduate degree in Metallurgy and Materials Science from the University of Toronto followed by a doctorate in Materials Science from MIT with a minor in Science and Technology policy. He subsequently held post-doctoral appointments at MIT and Cambridge University. He was a staff scientist at the National Research Council of Canada, followed by faculty positions at Rensselaer Polytechnic Institute and Iowa State University before coming to the University at Buffalo as the founding chair of the MDI department. It is the first department that has its research and curriculum built around an informatics perspective of materials science and engineering.
Affiliations and expertise
SUNY Distinguished Professor and Erich Bloch Chair, Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA

View book on ScienceDirect

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