| Description |
1 online resource (563 p.) |
| Contents |
Cover -- Title Page -- Copyright -- Contents -- List of Contributors -- Preface -- List of Abbreviations -- Part I Fundamentals of Atomistic Simulations -- Chapter 1 Classical Simulation Methods -- 1.1 Introduction -- 1.2 Simulation Techniques -- 1.2.1 Molecular Dynamics (MD) -- 1.2.1.1 Integrating the Equations of Motion -- 1.2.1.2 Thermostats and Barostats -- 1.2.2 Monte Carlo (MC) Simulations -- 1.2.2.1 Kinetic Monte Carlo -- 1.2.2.2 Reverse Monte Carlo -- 1.3 The Born Model -- 1.3.1 Ewald Summation -- 1.3.2 Potentials |
|
1.3.2.1 Transferability of Potential Parameters: Self-consistent Sets -- 1.3.2.2 Ion Polarizability -- 1.3.2.3 Potential Models for Borates -- 1.3.2.4 Modeling Reactivity: Electron Transfer -- 1.4 Calculation of Observables -- 1.4.1 Atomic Structure -- 1.4.2 Hyperdynamics and Peridynamics -- 1.5 Glass Formation -- 1.5.1 Bulk Structure -- 1.5.2 Surfaces and Fibers -- 1.6 Geometry Optimization and Property Calculations -- References -- Chapter 2 Ab Initio Simulation of Amorphous Materials -- 2.1 Introduction -- 2.1.1 Big Picture -- 2.1.2 The Limits of Experiment -- 2.1.2.1 The Scourge of Averaging |
|
2.1.2.2 Diffraction -- 2.1.2.3 Spectroscopic Information -- 2.1.3 Synergy Between Experiment and Modeling -- 2.1.4 History of Simulations and the Need for Ab Initio Methods -- 2.1.5 The Difference Between Ab Initio and Classical MD -- 2.1.6 Ingredients of DFT -- 2.1.7 What DFT Can Provide -- 2.1.8 The Emerging Solution for Large Systems and Long Times: Machine Learning -- 2.1.9 A Practical Aid: Databases -- 2.2 Methods to Produce Models -- 2.2.1 Simulation Paradigm: Melt Quench -- 2.2.2 Information Paradigm -- 2.2.3 Teaching Chemistry to RMC: FEAR -- 2.2.4 Gap Sculpting |
|
2.3 Analyzing the Models -- 2.3.1 Structure -- 2.3.1.1 Radial Distribution Function -- 2.3.1.2 Voronoi Analysis -- 2.3.2 Electronic Structure -- 2.3.2.1 Electronic Density of States -- 2.3.2.2 Inverse Participation Ratio -- 2.3.2.3 Space Projected Conductivity -- 2.3.3 Vibrational Properties -- 2.4 Conclusion -- Acknowledgments -- References -- Chapter 3 Reverse Monte Carlo Simulations of Noncrystalline Solids -- 3.1 Introduction - Why RMC Is Needed? -- 3.2 Reverse Monte Carlo Modeling -- 3.2.1 The Basic RMC Algorithm -- 3.2.2 Information Deficiency |
|
3.2.3 Preparation of Reference Structures: Hard Sphere Monte Carlo -- 3.2.4 Other Methods for Preparing Suitable Structural Models -- 3.3 Topological Analyses -- 3.3.1 Ring Statistics -- 3.3.2 Cavity Analysis -- 3.3.3 Persistent Homology Analysis -- 3.4 Applications -- 3.4.1 Single Component Liquid and Amorphous Materials: Amorphous (A)- and Liquid (L-) Silicon (Si), and L-Phosphorous (P) Under High Pressure and High Temperature -- 3.4.1.1 l-Si and a-Si -- 3.4.1.2 l-P Under High Pressure and High Temperature -- 3.4.2 Oxide Glasses -- 3.4.2.1 SiO2 Glass -- 3.4.2.2 R2O-SiO2 Glass (R &equals |
| Notes |
Description based upon print version of record |
|
Na, K) |
| Subject |
Glass -- Analysis -- Mathematics
|
|
Chemical structure.
|
|
Molecules -- Computer simulation
|
|
Molecular dynamics -- Data processing
|
|
Chemical structure
|
|
Molecular dynamics -- Data processing
|
| Form |
Electronic book
|
| Author |
Cormack, Alastair N
|
| ISBN |
1118940237 |
|
9781118940235 |
|
