عنوان

Computer Simulation in Materials Science Interatomic Potentials, Simulation Techniques and Applications.

(Number (ISBN

9401135460

(Number (ISBN

9789401135467

Number

b595829

Title Proper

Computer Simulation in Materials Science Interatomic Potentials, Simulation Techniques and Applications.

General Material Designation

[Book]

First Statement of Responsibility

Meyer, M.

Place of Publication, Distribution, etc.

Springer Verlag

Date of Publication, Distribution, etc.

2013

Text of Note

1. Classical Simulations.- 1.1 - An Introduction to Molecular Dynamics, with Applications to the Glass Transition.- 1.2 - Molecular Dynamics Simulations at Constant Temperature and Pressure.- 1.3 - Molecular Dynamics of Polyatomic Systems.- 1.4 - Monte Carlo: Choosing which Game to Play.- 1.5 - Lecture Notes on Free-Energy Calculations.- 1.6 - Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events.- 1.7 - Transport Properties Computed Linear Response through Weak Coupling to a Bath.- 2. Potentials.- 2.1 - Interionic Potentials: A User's Guide.- 2.2 - Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermolecular Potentials.- 2.3 - The Pseudopotential Approach to the Interatomic Interaction Problem.- 2.4 - Tight-Binding Potentials.- 3. First-Principles Simulations.- 3.1 - Calculating the Properties of Materials from Scratch.- 3.2 - Ab-initio Molecular Dynamics: Principles and Practical Implementation.- 3.3 - Quantum Simulation Using Path Integrals.- 3.4 - The Application of Quantum Monte Carlo to Problems in Electronic Structure.- 4. Applications (I): Atomic Systems.- 4.1 - The Determination of the Elastic Properties of Inhomogeneous Systems Computer Simulation.- 4.2 - Microscopic Modeling of Amorphization Solid State Reactions: Role of Chemical Disorder and Elastic Softening in the Intermetallic Alloy NiZr2.- 4.3 - Atomic Structure and Stability of Quasicrystals.- 5. Applications (II): Molecular systems.- 5.1 - Orientational Disorder and Structural Phase Transitions in Plastic Molecular Crystals.- 5.2 - Structural Organization in Self-Assembled Monolayers.- 6. Applications (III): Potentials.- 6.1 - The Design of Convergent and Transferable Ab-initio Pseudopotentials.- 6.2 - Effect of Specific Features of Electronic Structure on Elastic and Structural Properties of Metals and Alloys.- 6.3 - Density Functional Calculations-a Database for Parameterizing Interatomic Potentials.- 7. Applications (IV): Quantum simulations.- 7.1- Quantum Simulation of Metallic Microclusters.- 7.2 - Plasma Simulations Using the Car-Parrinello Method.- 8. Applications (V): Large time-space scales.- 8.1 - Dissipative and Fluctuating Hydrodynamic Interactions Between Suspended Solid Particles via Lattice-Gas Cellular Automata.- 8.2 - Molecular Simulations of Non-equilibrium Large Scale Phenomena in Fluids.- 8.3 - Simulation of Dislocation Microstructures.- Scientific Committee/Participants.

Meyer, M.

Meyer, M.

Pontikis, Vassilis

Electronic name

[Book]

Y