Informatics for Materials Science and Engineering

Data-driven Discovery for Accelerated Experimentation and Application
Erscheinungsjahr 2013
ISBN: 978-0-12-394399-6
Verlag: Elsevier - Health Sciences Division

Buch, Englisch, 542 Seiten, Format (B × H): 159 mm x 236 mm, Gewicht: 882 g

Materials informatics: a 'hot topic' area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis.

The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche"-and the resulting complex, multi-factor analyses required to understand it-means that interest, investment, and research are revisiting informatics approaches as a solution.

This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science.

This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field.

Zielgruppe

Computational materials scientists, combinatorial and high-throughput experimentalists and affiliated applications specialists.

Autoren/Hrsg.

Rajan

Rajan, Krishna

Fachgebiete

• Technische Wissenschaften Technik Allgemein Computeranwendungen in der Technik
• Mathematik | Informatik EDV | Informatik Angewandte Informatik Computeranwendungen in Wissenschaft & Technologie
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde

Inhaltsverzeichnis

Preface: A Reading Guide xiii Acknowledgment xv 1. Materials Informatics: An Introduction 1 2. Data Mining in Materials Science and Engineering 17 3. Novel Approaches to Statistical Learning in Materials Science 37 4. Cluster Analysis: Finding Groups in Data 53 5. Evolutionary Data-Driven Modeling 71 6. Data Dimensionality Reduction in Materials Science 97 7. Visualization in Materials Research: Rendering Strategies of Large Data Sets 121 8. Ontologies and Databases < Knowledge Engineering for Materials Informatics 147 9. Experimental Design for Combinatorial Experiments 189 10. Materials Selection for Engineering Design 219 11. Thermodynamic Databases and Phase Diagrams 245 12. Towards Rational Design of Sensing Materials from Combinatorial Experiments 271 13. High-Performance Computing for Accelerated Zeolitic Materials Modeling 315 14. Evolutionary Algorithms Applied to Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery vs. Data Searching 349 15. Informatics for Crystallography: Designing Structure Maps 365 16. From Drug Discovery QSAR to Predictive Materials QSPR: The Evolution of Descriptors, Methods, and Models 385 17. Organic Photovoltaics 423 18. Microstructure Informatics 443 19. Artworks and Cultural Heritage Materials: Using Multivariate Analysis to Answer Conservation Questions 467 20. Data Intensive Imaging and Microscopy: A Multidimensional Data Challenge 495 References 510 Index 513

Über Autor(innen)

Rajan, Krishna
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.