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Computational Approaches to Materials Design: Theoretical and Practical Aspects

Book Description

The development of new and superior materials is beneficial within industrial settings, as well as a topic of academic interest. By using computational modeling techniques, the probable application and performance of these materials can be easily evaluated. Computational Approaches to Materials Design: Theoretical and Practical Aspects brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Highlighting optimization tools and soft computing methods, this publication is a comprehensive collection for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in the field of materials engineering.

Table of Contents

  1. Cover
  2. Title Page
  3. Copyright Page
  4. Book Series
    1. Mission
    2. Coverage
  5. Editorial Advisory Board Members
    1. Editorial Advisory Board Members
    2. List of Reviewers
  6. Preface
  7. Chapter 1: Computational Materials Design
    1. ABSTRACT
    2. INTRODUCTION
    3. MATERIALS MODELING IN DIFFERENT LENGTH SCALES
    4. EMPIRICAL MODELING IN THE MATERIALS DOMAIN
    5. OPTIMIZATION AND MATERIALS DESIGN
    6. WHERE TO GO
    7. REFERENCES
  8. Chapter 2: Successive Spin-Correlated Local Processes Underlying the Magnetism in Diluted Magnetic Semiconductors and Related Magnetic Materials
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. COMPUTATIONAL DETAILS
    4. 3. PROCESSES UNDERLYING THE DEFECT-INDUCED DEFECT-MEDIATED MAGNETISM
    5. 4. OTHER EXAMPLE APPLICATIONS
    6. 5. CONCLUSION
    7. ACKNOWLEDGMENT
    8. REFERENCES
    9. KEY TERMS AND DEFINITIONS
  9. Chapter 3: Ab Initio-Based Stochastic Simulations of Kinetic Processes on Surfaces
    1. ABSTRACT
    2. INTRODUCTION
    3. THEORETICAL BASIS AND ALGORITHMS
    4. COMBINING AB INITIO METHOD WITH MC SIMULATIONS
    5. EXAMPLES OF APPLICATIONS
    6. CONCLUSION
    7. REFERENCES
  10. Chapter 4: Computational Design of Microstructure
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. COMPUTATIONALLY DRIVEN MICROSTRUCTURE ENGINEERING
    4. 3. CONSTITUTIVE LENGTH SCALES
    5. 4. CLASSIFICATION
    6. 5. INTERFACE STRUCTURE AND PROPERTIES
    7. 6. PHASE EQUILIBRIUM
    8. 7. DENSITY FUNCTION THEORY
    9. 8. MOLECULAR DYNAMICS (MD) SIMULATION
    10. 9. MONTE-CARLO (MC) SIMULATIONS
    11. 10. CELLULAR AUTOMATA METHOD
    12. 11. PHASE FIELD METHOD
    13. 12. VORONOI TESSELLATION
    14. 13. FINITE ELEMENT METHOD
    15. REFERENCES
  11. Chapter 5: Micromechanical and Finite Element Modeling for Composites
    1. ABSTRACT
    2. 1. MICROMECHANICS OF COMPOSITES
    3. 2. ANALYTICAL METHODS OF CONTINUUM MICROMECHANICS
    4. 3. NUMERICAL APPROACHES TO CONTINUUM MICROMECHANICS
    5. 4. FAILURE OF COMPOSITES
    6. 5. CASE STUDIES
    7. 6. CONCLUSION
    8. REFERENCES
  12. Chapter 6: Integrated Computational Materials Engineering for Determining the Set Points of Unit Operations for Production of a Steel Product Mix
    1. ABSTRACT
    2. 1. FRAME OF REFERENCE
    3. 2. PROPOSED METHOD
    4. 3. RESULTS AND DISCUSSION
    5. 4. CONCLUSION
    6. ACKNOWLEDGMENT
    7. REFERENCES
    8. ADDITIONAL READING
    9. KEY TERMS AND DEFINITIONS
    10. APPENDIX
  13. Chapter 7: Informatics-Based Approaches for Accelerated Discovery of Functional Materials
    1. ABSTRACT
    2. INTRODUCTION
    3. MATERIALS INFORMATICS: BACKGROUND
    4. INFORMATICS-BASED MATERIALS DISCOVERY PARADIGM
    5. NEW MATERIALS DISCOVERY
    6. FUTURE DIRECTIONS
    7. CONCLUSION
    8. ACKNOWLEDGMENT
    9. REFERENCES
    10. ADDITIONAL READING
  14. Chapter 8: Applications of Feature Selection and Regression Techniques in Materials Design
    1. ABSTRACT
    2. INTRODUCTION
    3. REGRESSION TECHNIQUES BASED ON STATISTICAL LEARNING
    4. PARTIAL LEAST SQUARES
    5. FEATURE SELECTION TECHNIQUES IN DATA MINING AND SOFT COMPUTING
    6. ILLUSTRATIVE EXAMPLE
    7. EXPERIMENTAL RESULTS
    8. DISCUSSION
    9. CONCLUSION
    10. ACKNOWLEDGMENT
    11. REFERENCES
  15. Chapter 9: Imprecise Knowledge and Fuzzy Modeling in Materials Domain
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. IMPRECISE KNOWLEDGE IN MATERIALS SYSTEM
    4. 3. FUZZY LOGIC IN DEALING IMPRECISION
    5. 4. DESIGN OF MATERIALS MANAGING IMPRECISION AND UNCERTAINTY
    6. 5. MODELING USING IMPRECISE KNOWLEDGE AND EXPERIMENTAL DATA TOGETHER
    7. 8. HYBRID MODEL USING PRECISE AND IMPRECISE CONCEPTS
    8. CONCLUSION
    9. REFERENCES
  16. Chapter 10: Artificial Neural Network and Its Application in Steel Industry
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. SOFT-COMPUTING TECHNIQUES
    4. 3. ARTIFICIAL NEURAL NETWORK
    5. 4. PROS AND CONS OF ARTIFICIAL NEURAL NETWORK
    6. 5. APPLICATION IN STEEL INDUSTRY
    7. 6. CONCLUSION
    8. REFERENCES
  17. Chapter 11: Multi-Objective Evolutionary Algorithms
    1. ABSTRACT
    2. INTRODUCTION
    3. MULTI-OBJECTIVE OPTIMIZATION PROBLEM
    4. MULTI-OBJECTIVE EVOLUTIONARY ALGORITHM
    5. MOOP IN DESIGINING OF COMPOSITE MOULD MATERIAL
    6. VARIOUS MODELS/ OBJECTIVE FUNCTIONS
    7. FLEXIBLE MOULD MATERIALS AND PARTICULATE FILLER
    8. MULTI-OBJECTIVE OPTIMIZATION TOWARDS DESIGINING PARTICLE REINFORCED MOULD MATERIALS
    9. VALIDATION OF RESULTS WITH REAL INDUSTRIAL APPLICATION
    10. FUTURE RESEARCH DIRECTIONS
    11. CONCLUSION
    12. RFERENCES
  18. Chapter 12: Data-Driven Bi-Objective Genetic Algorithms EvoNN and BioGP and Their Applications in Metallurgical and Materials Domain
    1. ABSTRACT
    2. INTRODUCTION
    3. EvoNN AND BioGP IN A NUTSHELL
    4. THE EvoNN AND BioGP CODES
    5. THE PARETO OPTIMIZATION MODULE
    6. SOME MATERIALS RELATED APPLICATIONS
    7. FUTURE RESEARCH DIRECTIONS
    8. CONCLUSION
    9. REFERENCES
    10. ADDITIONAL READING
    11. KEY TERMS AND DEFINITIONS
  19. Chapter 13: Modeling of Steelmaking Processes
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. FUNDAMENTALS OF MODELLING TECHNIQUES IN STEELMAKING PROCESSES
    4. 3.0 MATHEMATICAL MODELING OF STEEL CONVERTER PROCESS, BOF
    5. 4. MATHEMATICAL MODELING OF DEGASSING PROCESS
    6. 5. MATHEMATICAL MODELING OF CONTINUOUS CASTING
    7. 6.0 MODELING OF SOLIDIFICATION AND MICROSEGREGATION
    8. CONCLUSION
    9. REFERENCES
  20. Compilation of References
  21. About the Contributors