In-vitro materials design : modern atomistic simulation methods for engineers /

• Κύριοι συγγραφείς: Leitsmann, Roman (Συγγραφέας), Planitz, Philipp (Συγγραφέας), Schreiber, Michael, 1954- (Συγγραφέας)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Weinheim, Germany : Wiley-VCH, [2015]
• Θέματα: Materials science.; Materials > Design.; Materials > Simulation methods.; Materials > Models.; TECHNOLOGY & ENGINEERING / Engineering (General); TECHNOLOGY & ENGINEERING / Reference; Electronic books.

Πίνακας περιεχομένων:

• Machine generated contents note: pt. I Basic Physical and Mathematical Principles
• 1.Introduction
• 2.Newtonian Mechanics and Thermodynamics
• 2.1.Equation of Motion
• 2.2.Energy Conservation
• 2.3.Many Body Systems
• 2.4.Thermodynamics
• 3.Operators and Fourier Transformations
• 3.1.Complex Numbers
• 3.2.Operators
• 3.3.Fourier Transformation
• 4.Quantum Mechanical Concepts
• 4.1.Heuristic Derivation
• 4.2.Stationary Schrodinger Equation
• 4.3.Expectation Value and Uncertainty Principle
• 5.Chemical Properties and Quantum Theory
• 5.1.Atomic Model
• 5.2.Molecular Orbital Theory
• 6.Crystal Symmetry and Bravais Lattice
• 6.1.Symmetry in Nature
• 6.2.Symmetry in Molecules
• 6.3.Symmetry in Crystals
• 6.4.Bloch Theorem and Band Structure
• pt. II Computational Methods
• 7.Introduction
• 8.Classical Simulation Methods
• 8.1.Molecular Mechanics
• 8.2.Simple Force-Field Approach
• 8.3.Reactive Force-Field Approach
• 9.Quantum Mechanical Simulation Methods
• 9.1.Born
• Oppenheimer Approximation and Pseudopotentials
• 9.2.Hartree
• Fock Method
• 9.3.Density Functional Theory
• 9.4.Meaning of the Single-Electron Energies within DFT and HF
• 9.5.Approximations for the Exchange
• Correlation Functional Exc
• 9.5.1.Local Density Approximation
• 9.5.2.Generalized Gradient Approximation
• 9.5.3.Hybrid Functionals
• 9.6.Wave Function Representations
• 9.6.1.Real-Space Representation
• 9.6.2.Plane Wave Representation
• 9.6.3.Local Basis Sets
• 9.6.4.Combined Basis Sets
• 9.7.Concepts Beyond HF and DFT
• 9.7.1.Quasiparticle Shift and the GW Approximation
• 9.7.2.Scissors Shift
• 9.7.3.Excitonic Effects
• 9.7.4.TDDFT
• 9.7.5.Post-Hartree
• Fock Methods
• 9.7.5.1.Configuration Interaction (CI)
• 9.7.5.2.Coupled Cluster (CC)
• 9.7.5.3.Møller
• Plesset Perturbation Theory (MPn)
• 10.Multiscale Approaches
• 10.1.Coarse-Grained Approaches
• 10.2.QM/MM Approaches
• 11.Chemical Reactions
• 11.1.Transition State Theory
• 11.2.Nudged Elastic Band Method
• pt. III Industrial Applications
• 12.Introduction
• 13.Microelectronic CMOS Technology
• 13.1.Introduction
• 13.2.Work Function Tunability in High-K Gate Stacks
• 13.2.1.Concrete Problem and Goal
• 13.2.2.Simulation Approach
• 13.2.3.Modeling of the Bulk Materials
• 13.2.4.Construction of the HKMG Stack Model
• 13.2.5.Calculation of the Band Alignment
• 13.2.6.Simulation Results and Practical Impact
• 13.3.Influence of Defect States in High-K Gate Stacks
• 13.3.1.Concrete Problem and Goal
• 13.3.2.Simulation Approach and Model System
• 13.3.3.Calculation of the Charge Transition Level
• 13.3.4.Simulation Results and Practical Impact
• 13.4.Ultra-Low-K Materials in the Back-End-of-Line
• 13.4.1.Concrete Problem and Goal
• 13.4.2.Simulation Approach
• 13.4.3.The Silylation Process: Preliminary Considerations
• 13.4.4.Simulation Results and Practical Impact
• 14.Modeling of Chemical Processes
• 14.1.Introduction
• 14.2.GaN Crystal Growth
• 14.2.1.Concrete Problem and Goal
• 14.2.2.Simulation Approach
• 14.2.3.ReaxFF Parameter Training Scheme
• 14.2.4.Set of Training Structures: ab initio Modeling
• 14.2.5.Model System for the Growth Simulations
• 14.2.6.Results and Practical Impact
• 14.3.Intercalation of Ions into Cathode Materials
• 14.3.1.Concrete Problem and Goal
• 14.3.2.Simulation Approach
• 14.3.3.Calculation of the Cell Voltage
• 14.3.4.Obtained Structural Properties of Lix V2 O5
• 14.3.5.Results for the Cell Voltage
• 15.Properties of Nanostructured Materials
• 15.1.Introduction
• 15.2.Embedded PbTe Quantum Dots
• 15.2.1.Concrete Problem and Goal
• 15.2.2.Simulation Approach
• 15.2.3.Equilibrium Crystal Shape and Wulff Construction
• 15.2.4.Modeling of the Embedded PbTe Quantum Dots
• 15.2.5.Obtained Structural Properties
• 15.2.6.Internal Electric Fields and the Quantum Confined Stark Effect
• 15.3.Nanomagnetism
• 15.3.1.Concrete Problem and Goal
• 15.3.2.Construction of the Silicon Quantum Dots
• 15.3.3.Ab initio Simulation Approach
• 15.3.4.Calculation of the Formation Energy
• 15.3.5.Resulting Stability Properties
• 15.3.6.Obtained Magnetic Properties.