Advanced Engineering Materials and Modeling

Ashutosh Tiwari is Chairman and Managing Director of Tekidag AB; Group Leader, Advanced Materials and Biodevices at the world premier Biosensors and Bioelectronics Centre at IFM, Linköping University; Editor-in-Chief, Advanced Materials Letters and Advanced Materials Reviews; Secretary General, International Association of Advanced Materials; a materials chemist and docent in the Applied Physics with the specialization of Biosensors and Bioelectronics from Linköping University, Sweden. He has more than 400 publications in the field of materials science and nanotechnology with h-index of 30 and has edited/authored over 25 books on advanced materials and technology.N. Arul Murugan is currently a Docent at the Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology (KTH) as well as an adjunct professor at VIT University, Vellore, India. He obtained his PhD from the Indian Institute of Science, Bangalore in 2005. He has published more than 70 papers in international high impact journals. His current research is mostly devoted to understanding the structure, dynamics, and properties of molecular probes for medical diagnosis application, and in developing integrated computational approaches for modeling electronic and magnetic properties of diagnostic agents.Rajeev Ahuja is a Professor of Material Theory at Uppsala University, Sweden and heads a research group of 20 theoretical physicists. He obtained his Master& PhD degrees from the Indian Institute of Technology, Roorkee in 1986 & 1991 respectively. He is one of the most highly cited researchers in Sweden under 50 and has published more than 675 scientific papers in peer reviewed journals. Ahuja has been awarded the Wallmark prize for 2011 from KVA (Royal Swedish Academy of Sciences), and has previously received the Eder Lilly and Sven Thureus prize and the Benzelius prize from Royal Research Society in Uppsala. Ahuja is an elected member of the Royal Research Society in Uppsala & he is on the executive board of the International Association for the Advancement of High Pressure Science and Technology (AIRAPT).

• Preface xiiiPart 1 Engineering of Materials, Characterizations, and Applications1 Mechanical Behavior and Resistance of Structural Glass Beams in Lateral–Torsional Buckling (LTB) with Adhesive Joints 3Chiara Bedon and Jan Belis1.1 Introduction 41.2 Overview on Structural Glass Applications in Buildings 51.3 Glass Beams in LTB 51.3.1 Susceptibility of Glass Structural Elements to Buckling Phenomena 51.3.2 Mechanical and Geometrical Influencing Parameters in Structural Glass Beams 81.3.3 Mechanical Joints 91.3.4 Adhesive Joints 101.4 Theoretical Background for Structural Members in LTB 141.4.1 General LTB Method for Laterally Unrestrained (LU) Members 141.4.2 LTB Method for Laterally Unrestrained (LU) Glass Beams 171.4.2.1 Equivalent Thickness Methods for Laminated Glass Beams 181.4.3 Laterally Restrained (LR) Beams in LTB 231.4.3.1 Extended Literature Review on LR Beams 231.4.3.2 Closed-form Formulation for LR Beams in LTB 241.4.3.3 LR Glass Beams Under Positive Bending Moment My 281.5 Finite-element Numerical Modeling 311.5.1 FE Solving Approach and Parametric Study 321.5.1.1 Linear Eigenvalue Buckling Analyses (lba) 321.5.1.2 Incremental Nonlinear Analyses (inl) 351.6 LTB Design Recommendations 381.6.1 LR Beams Under Positive Bending Moment My 381.6.2 Further Extension and Developments of the Current Outcomes 391.7 Conclusions 42References 442 Room Temperature Mechanosynthesis of Nanocrystalline Metal Carbides and Their Microstructure Characterization 49S.K. Pradhan and H. Dutta2.1 Introduction 502.1.1 Application 502.1.2 Different Methods for Preparation of Metal Carbide 502.1.3 Mechanical Alloying 512.1.4 Planetary Ball Mill 512.1.5 The Merits and Demerits of Planetary Ball Mill 522.1.6 Review of Works on Metal Carbides by Other Authors 532.1.7 Significance of the Study 542.1.8 Objectives of the Study 552.2 Experimental 562.3 Theoretical Consideration 582.3.1 Microstructure Evaluation by X-ray Diffraction 582.3.2 General Features of Structure 602.4 Results and Discussions 602.4.1 XRD Pattern Analysis 602.4.2 Variation of Mol Fraction 652.4.3 Phase Formation Mechanism 692.4.4 Is Ball-milled Prepared Metal Carbide Contains Contamination? 712.4.5 Variation of Particle Size 722.4.6 Variation of Strain 742.4.7 High-Resolution Transmission Electron Microscopy Study 762.4.8 Comparison Study between Binary and Ternary Ti-based Metal Carbides 762.5 Conclusion 80Acknowledgment 80References 803 Toward a Novel SMA-reinforced Laminated Glass Panel 87Chiara Bedon and Filipe Amarante dos Santos3.1 Introduction 873.2 Glass in Buildings 893.2.1 Actual Reinforcement Techniques for Structural Glass Applications 923.3 Structural Engineering Applications of Shape-Memory Alloys (SMAs) 933.4 The Novel SMA-Reinforced Laminated Glass Panel Concept 943.4.1 Design Concept 943.4.2 Exploratory Finite-Element (FE) Numerical Study 963.4.2.1 General FE Model Assembly Approach and Solving Method 963.4.2.2 Mechanical Characterization of Materials 983.5 Discussion of Parametric FE Results 1013.5.1 Roof Glass Panel (M1) 1013.5.1.1 Short-term Loads and Temperature Variations 1023.5.1.2 First-cracking Configuration 1063.5.2 Point-supported Façade Panel (M2) 1093.5.2.1 Short-term Loads and Temperature Variations 1113.6 Conclusions 114References 1174 Sustainable Sugarcane Bagasse Cellulose for Papermaking 121Noé Aguilar-Rivera4.1 Pulp and Paper Industry 1224.2 Sugar Industry 1234.3 Sugarcane Bagasse 1244.4 Advantageous Utilizations of SCB 1294.5 Applications of SCB Wastes 1304.6 Problematic of Nonwood Fibers in Papermaking 1314.7 SCB as Raw Material for Pulp and Paper 1344.8 Digestion 1354.9 Bleaching 1354.10 Properties of Bagasse Pulps 1364.10.1 Pulp Strength 1374.10.2 Pulp Properties 1374.10.3 Washing Technology 1384.10.4 Paper Machine Operation 1384.11 Objectives 1384.12 Old Corrugated Container Pulps 1394.13 Synergistic Delignification SCB–OCC 1414.14 Elemental Chlorine-Free Bleaching of SCB Pulps 1504.15 Conclusions 156References 1585 Bio-inspired Composites: Using Nature to Tackle Composite Limitations 165F. Libonati5.1 Introduction 1665.2 Bio-inspiration: Bone as Biomimetic Model 1695.3 Case Studies Using Biomimetic Approach 1725.3.1 Fiber-reinforced Bone-inspired Composites 1725.3.2 Fiber-reinforced Bone-inspired Composites with CNTs 1765.3.3 Bone-inspired Composites via 3D Printing 1775.4 Methods 1795.4.1 Composite Lamination 1805.4.2 Additive Manufacturing 1815.4.3 Computational Modeling 1825.5 Conclusions 183References 185Part 2 Computational Modeling of Materials6 On the Electronic Structure and Band Gap of ZnSxSe1–x 193Ghassan H. E. Al-Shabeeb and A. K. Arof6.1 Introduction 1936.2 Computational Method 1946.3 The k·p Perturbation Theory with the Effect of Spin–Orbit Interaction 1976.4 Results and Discussion 202Acknowledgment 205References 2057 Application of First Principles Theory to the Design of Advanced Titanium Alloys 207Y. Song, J. H. Dai, and R. Yang7.1 Introduction 2077.2 Basic Concepts of First Principles 2087.3 Theoretical Models of Alloy Design 2117.3.1 The Hume-Rothery Theory 2117.3.2 Discrete Variational Method and d-Orbital Method 2167.3.2.1 Discrete Variational Method 2167.3.2.2 d-Electrons Alloy Theory 2187.4 Applications 2197.4.1 Phase Stability 2197.4.1.1 Binary Alloy 2197.4.1.2 Multicomponent Alloys 2227.4.2 Elastic Properties 2237.4.3 Examples 2267.4.3.1 Gum Metal 2267.4.3.2 Ti2448 (Ti–24Nb–4Zr–8Sn) 2277.5 Conclusions 230Acknowledgment 230References 2308 Digital Orchid: Creating Realistic Materials 233Iftikhar B. Abbasov8.1 Introduction 2348.2 Conclusion 243References 2439 Transformation Optics-based Computational Materials for Stochastic Electromagnetics 245Ozlem Ozgun and Mustafa Kuzuoglu9.1 Introduction 2469.2 Theory of Transformation Optics 2499.3 Scattering from Rough Sea Surfaces 2529.3.1 Numerical Validation and Monte Carlo Simulations 2569.4 Scattering from Obstacles with Rough Surfaces or Shape Deformations 2589.4.1 Numerical Validation and Monte Carlo Simulations 2639.4.2 Combining Perturbation Theory and Transformation Optics for Weakly Perturbed Surfaces 2649.5 Scattering from Randomly Positioned Array of Obstacles 2689.5.1 Separate Transformation Media 2699.5.1.1 Numerical Validation & Monte Carlo Simulations 2719.5.2 A Single Transformation Medium 2739.5.2.1 Numerical Validation & Monte Carlo Simulations 2759.5.3 Recurring Scaling and Translation Transformations 2769.5.3.1 Numerical Validation & Monte Carlo Simulations 2789.6 Propagation in a Waveguide with Rough or Randomly Varying Surface 2789.3.1 Numerical Validation and Monte CarloSimulations 2839.7 Conclusion 287References 28810 Superluminal Photons Tunneling through Brain Microtubules Modeled as Metamaterials and Quantum Computation 291Luigi Maxmilian Caligiuri and Takaaki Musha10.1 Introduction 29210.2 QED Coherence in Water: A Brief Overview 29510.3 “Electronic” QED Coherence in Brain Microtubules 30110.4 Evanescent Field of Coherent Photons and Their Superluminal Tunneling through MTs 30510.5 Coupling between Nearby MTs and their Superluminal Interaction through the Exchange of Virtual Superradiant Photons 31210.6 Discussion 31610.7 Brain Microtubules as “Natural” Metamaterials and the Amplification of Evanescent Tunneling Wave Amplitude 31910.8 Quantum Computation by Means of Superluminal Photons 32510.9 Conclusions 329References 33011 Advanced Fundamental-solution-based Computational Methods for Thermal Analysis of Heterogeneous Materials 335Hui Wang and Qing-Hua Qin11.1 Introduction 33611.2 Basic Formulation of MFS 33811.2.1 Standard MFS 33811.2.2 Modified MFS 34011.2.2.1 RBF Interpolation for the Particular Solution 34111.2.2.2 MFS for the Homogeneous Solution 34211.2.2.3 Complete Solution 34311.3 Basic Formulation of HFS-FEM 34411.3.1 Problem Statement 34411.3.2 Implementation of the HFS-FEM 34611.3.4 Recovery of Rigid-body Motion 34911.4 Applications in Functionally Graded Materials 34911.4.1 Basic Equations in Functionally Graded Materials 34911.4.2 MFS for Functionally Graded Materials 35011.4.3 HFS-FEM for Functionally Graded Materials 35311.5 Applications in Composite Materials 35711.5.1 Basic Equations of Composite Materials 35711.5.2 MFS for Composite Materials 36011.5.2.1 MFS for the Matrix Domain 36011.5.2.2 MFS for the Fiber Domain 36011.5.2.3 Complete Linear Equation System 36111.5.3 HFS-FEM for Composite Materials 36211.5.3.1 Special Fundamental Solutions 36211.5.3.2 Special n-Sided Fiber/Matrix Elements 36311.6 Conclusions 365Acknowledgments 366Conflict of Interest 366References 36612 Understanding the SET/RESET Characteristics of Forming Free TiOx/TiO2–x Resistive-Switching Bilayer Structures through Experiments and Modeling 373P. Bousoulas and D. Tsoukalas12.1 Introduction 37412.2 Experimental Methodology 37612.3 Bipolar Switching Model 37812.3.1 Resistive-Switching Performance 37812.3.2 Resistive-Switching Model 38312.4 RESET Simulations 38912.4.1 I–V Response 38912.4.2 Influence of TE on the CFs Broken Region 39312.5 SET Simulations 39812.6 Simulation of Time-dependent SET/RESET Processes 40112.7 Conclusions 403Acknowledgments 404References 40413 Advanced Materials and Three-dimensional Computer-aided Surgical Workflow in Cranio-maxillofacial Reconstruction 411Luis Miguel Gonzalez-Perez, Borja Gonzalez-Perez-Somarriba Gabriel Centeno, Carpóforo Vallellano, and Juan Jose Egea-Guerrero13.1 Introduction 41213.2 Methodology 41313.3 Findings 41813.4 Discussion 427References 43614 Displaced Multiwavelets and Splitting Algorithms 439Boris M. Shumilov14.1 An Algorithm with Splitting of Wavelet Transformation of Splines of the First Degree 44314.1.1 “Lazy” Wavelets 44414.1.2 Examples of Wavelet Decomposition of a Signal of Length 8 44714.1.3 “Orthonormal” Wavelets 45014.1.4 An Example of Function of Harten 45414.2 An Algorithm for Constructing Orthogonal to Polynomials Multiwavelet Bases 45614.2.1 Creation of System of Basic Multiwavelets of Any Odd Degree on a Closed Interval 45614.2.2 Creation of the Block of Filters 45914.2.3 Example of Orthogonal to Polynomials Multiwavelet Bases 46114.2.4 The Discussion of Approximation on a Closed Interval 46314.3 The Tridiagonal Block Matrix Algorithm 46414.3.1 Inverse of the Block of Filters 46414.3.2 Example of the Hermite Quintic Spline Function Supported on [−1, 1] 46514.3.3 Example of the Hermite Septimus Spline Function Supported on [−1, 1] 46714.3.4 Numerical Example of Approximation of Polynomial Function 47014.3.5 Numerical Example with Two Ruptures of the First Kind and a Corner 47114.4 Problem of Optimization of Wavelet Transformation of Hermite Splines of Any Odd Degree 47514.4.1 An Algorithm with Splitting for Wavelet Transformation of Hermite Splines of Fifth Degree 47814.4.2 Examples 48514.5 Application to Data Processing of Laser Scanning of Roads49014.5.1 Calculation of Derivatives on Samples 49014.5.2 Example of Wavelet Compression of One Track of Data of Laser Scanning 49014.5.3 Modeling of Surfaces 49014.5.4 Functions of a Package of Applied Programs for Modeling of Routes and Surfaces of Highways 49214.6 Conclusions 494References 494