Materials Informatics

Molecules, Crystals, and Beyond

Krishna Rajan

• Publisher: Elsevier
• Year: 2026
• eBook ISBN:
  9780443222559
• Topic: Technik & Maschinenbau
• Subtopic: Werkstoffwissenschaft

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. - 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

Table of contents

• Title of Book
• Chapter 1 Information science for materials science
• Chapter 2 Enabling knowledge discovery from data
• Chapter 3 Informatics for thermodynamics: Stability to synthesizability
• Chapter 4 Pixels to properties
• Chapter 5 Combinatorial to autonomous experimentation
• Chapter 6 Mapping connections and pathways
• Chapter 7 Sustaining the growth of the materials informatics ecosystem
• Chapter 8 Shifting the educational paradigm: Discovering concepts and connections
• Index