Theory and Simulation in Physics for Materials Applications: Cutting-Edge Techniques in Theoretical and Computational Materials Science (Springer Series in Materials Science, 296)

✍ Scribed by Elena V. Levchenko (editor), Yannick J. Dappe (editor), Guido Ori (editor)

• Publisher: Springer
• Year: 2020
• Tongue: English
• Leaves: 292
• Category: Library

✦ Synopsis

This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

✦ Table of Contents

Preface
Contents
Contributors
Part I Development of Advanced Simulation Methods: The Predictive Power
1 Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics
1.1 Introduction
1.2 Basics of First-Principles Molecular Dynamics
1.3 Liquid GeSe
1.4 Theoretical Model
1.5 Neutron Total Structure Factor and Total Pair Correlation Function
1.6 Reciprocal Space Properties: Faber-Ziman Partial Structure Factors
1.7 Real Space Properties
1.7.1 Pair Distribution Functions
1.7.2 Coordination Numbers
1.7.3 Structural Units
1.8 Diffusion and Dynamical Properties
1.9 Conclusions
1.10 Perspectives
References
2 Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels
2.1 Introduction
2.2 Computational Methodology
2.2.1 First-Principles Molecular Dynamics: Quantitative Prediction of Structure and Bonding of Bulk Disordered Chalcogenides and Their Surfaces
2.2.2 Grand Canonical Monte Carlo Simulations: Quantitative Prediction of Gas Adsorption Isotherms
2.2.3 Detailed Analysis of the Gas/Solid Interface Chemistry and Computation of Other Properties
2.2.4 Models and Methods Details Relevant to This Work
2.3 Case Studies
2.3.1 Pore Size Effect
2.3.2 Chemical Stoichiometry-Se:Ge Ratio Effect
2.3.3 Chemical Composition-Chalcogen Effect
2.4 Conclusions and Perspectives
References
3 Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics
3.1 Introduction
3.2 Computational Methods
3.3 The Case of GaAs
3.3.1 Model Generation at Constant Fermi Level
3.3.2 Analysis of the Atomic Structure
3.3.3 Defect Population Analysis
3.4 The Case of the InGaAs/Oxide Interface
3.4.1 Model Generation at Constant Fermi Level
3.4.2 Defect Population Analysis
3.4.3 Defects at the Interface
3.5 Conclusions
References
4 Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets
4.1 Introduction
4.2 Density Functional Theory with Wavelets
4.3 Adaptive Localized Orbitals
4.4 Reducing the Complexity: Template Support Functions
4.5 Case Study: Graphene
4.5.1 Computational Cost: Effect of Dimensionality
4.5.2 Defective Graphene
4.6 Perspective and Conclusions
References
5 Self-consistent Hybrid Functionals: What We've Learned So Far
5.1 Introduction
5.2 Computational Methods
5.3 Application 1: Semiconducting Oxides
5.4 Application 2: Ferro(i)magnetic Oxides
5.5 Application 3: Amorphous Oxides
5.6 Summary and Outlook
References
6 Simulation of the Phonon Drag of Point Defects in a Harmonic Crystal
Abstract
6.1 Introduction
6.2 The Heat Drag Force of a Point Defect
6.3 The Problem of Phonon Scattering on a Defect with a Different Mass
6.4 Partial Phonon Drag Coefficients
6.5 Pole Representation for Phonon Drag Coefficient
6.6 Computational Experiment
6.7 Results and Discussion
6.8 Conclusions
References
Part II Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials
7 Diffusion Kinetics in Binary Liquid Alloys with Ordering and Demixing Tendencies
Abstract
7.1 Introduction
7.2 Theoretical Treatment
7.2.1 Generalized Langevin Equations for the Velocities and Integral-Differential Equations for the Velocity Autocorrelation Functions
7.2.2 Properties of the Correlation Functions of Dynamical Variables in Equilibrium
7.2.3 Total Force Decomposition
7.2.4 Generalized Langevin Equations and Its Satellite Equations for the Interdiffusion Flux
7.2.5 Alternative Expression for Interdiffusion Flux via Single-Particle Memory Kernels and Random Forces
7.2.6 Frequency-Dependent Diffusion Coefficients in a Binary Liquid Alloy
7.2.7 Correlations Between Fluctuations of {\varvec R}{12} \left( {\varvec t} \right) and {\varvec J}{{\varvec c}} \left( 0 \right)
7.3 Results and Discussion
7.3.1 Frequency-Dependent Mass Transport Coefficients in the Hydrodynamic Limit
7.3.2 Decomposition of the Correction Factor
7.3.3 Composition Dependence of S, {\varvec S}{0} and {\varvec W}{12} /{\varvec k}_{{{\bf B}}} {\varvec T} for Ni–Al, Ni–Zr and Cu–Ag Systems: Molecular Dynamics, Theoretical Predictions and Experimental Data
7.3.4 Analogy with the Kirkwood-Buff Solution Theory
7.4 Conclusion
Acknowledgements
References
8 Advanced Monte Carlo Simulations for Ion-Channeling Studies of Complex Defects in Crystals
Abstract
8.1 Introduction
8.1.1 Interaction of Ion Beams with Materials
8.1.2 Ion Beams in Material Analysis: RBS and RBS/C
8.1.3 Studying of Defects by Ion Channeling
8.1.4 Computer Simulations for Ion Beam Analysis
8.2 McChasy—The Principles
8.2.1 Structure Preparation
8.2.1.1 Virtual Channel of Motion
8.2.2 Deflections
8.2.3 Energy Loss
8.2.4 Thermal Vibrations
8.3 McChasy—3D Interactions
8.3.1 Impact Parameters in 2- and 3-Dimensions
8.4 McChasy—Defects
8.4.1 Point Defects
8.4.1.1 Substitutional Atoms
8.4.1.2 Interstitials
8.4.1.3 Vacancies
8.4.2 Edge Dislocations
8.4.2.1 The Model
8.4.2.2 Implementation in the McChasy Code
8.4.3 Grain Boundaries
8.4.4 Stacking Faults
8.4.5 Xe-Bubbles in UO2
8.5 Selected Examples
8.5.1 Interstitials and Dislocations
8.5.2 Xe-Bubbles
8.6 Summary
Acknowledgements
References
Part III Recent Progress in Electronic Transport and Device Simulation, Optical Properties
9 Electronic and Optical Properties of Polypyrrole as a Toxic Carbonyl Gas Sensor
Abstract
9.1 Introduction
9.2 Materials and Methods
9.3 Results and Discussion
9.3.1 Structural Parameters for the nPy–X Complexes
9.3.2 Vibrational Analysis of the nPy–X Complexes
9.3.3 nPy–X Binding Energies
9.3.4 Charge Transfer Analysis
9.3.5 Effect of Carbonyl Gases on the Electronic Properties of Pyrrole
9.3.6 Density of States
9.3.7 Simulated UV–Vis Absorption Spectra of the nPy–X Complexes
9.4 Conclusions
Acknowledgements
References
10 Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb
Abstract
10.1 Introduction
10.2 Methods
10.2.1 Boltzmann Transport Theory
10.2.2 Ab Initio Electronic Structure Calculations
10.2.3 Relaxation Time Approximation
10.2.4 Temperature Dependent Carrier Relaxation Time
10.3 Results and Discussion
10.4 Conclusion
Acknowledgements
References
Part IV Surfaces, Interfaces in Low–Dimensional Systems
11 Prediction of Energy Gaps in Graphene—Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks
11.1 Introduction
11.2 Description of Systems and Computational Methods
11.3 Results and Discussion
11.4 Conclusions
References
12 Hydrogen in Silicon: Evidence of Independent Monomeric States
Abstract
12.1 Introduction
12.2 Hydrogen Loss from Saturated/Quenched Samples
12.3 Depth Profiles of Hydrogen in Plasma-Exposed Lightly Doped n-Si
12.4 Boron Passivation by H+(BC) Ions
12.4.1 A Lower Doping Level: An Involvement of He Neutral Species
12.4.2 A Higher Doping Level
12.4.3 A Depth Profile of Holes: An Effect of Boron Compensation
12.5 Boron Passivation by H+ Ions Different from H+(BC)
12.6 Two Kinds of H+ Ions Present Simultaneously
12.7 Summary
References
13 Architecture and Function of Biohybrid Solar Cell and Solar-to-Fuel Nanodevices
Abstract
13.1 Introduction
13.2 Biohybrid Interfaces in Photosynthesis
13.2.1 Mechanism of Action
13.2.2 Competing Pathways
13.3 Proof-of-Concept System: Components
13.3.1 Light Harvesting Proteins (LHP)
13.3.1.1 Cyanobacterial PSI Complex
13.3.1.2 Highly Robust PSI-LHCI Supercomplex from an Extremophilic Microalga Cyanidioschyzon Merolae
13.3.2 Photoelectrodes
13.3.2.1 Metal Oxides
13.3.2.2 Single Layer Graphene (SLG)
13.3.3 Self-Assembled Monolayers (SAM)
13.4 Computation at Work: A Case Study
13.4.1 Multiscale Approach
13.4.2 Docking and Molecular Dynamics: Conformational Search
13.4.3 Quantum Mechanics: Electronic Properties
13.4.4 Quantum Mechanics: Transport Properties
13.4.4.1 Transfer Integral and Coupling
13.4.4.2 Charge Transport Rate
13.5 Conclusions, Challenges and Perspectives
Acknowledgements
References
14 Mathematical Modeling of the Kinetics of Counter Diffusion During the Formation of Boron-Containing Coatings on Steels
Abstract
14.1 Introduction
14.2 Physical Model of Boriding Process
14.3 Conclusion
References
Index