Computational Materials Science: The Simulation of Materials, Microstructures and PropertiesModeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled. This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers. |
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Page 89
... classical method of using empirical potentials and the equation of motion is justified on the basis of some assumptions . These are the separation of the time - dependent from the time - independent solution of the complete Schrödinger ...
... classical method of using empirical potentials and the equation of motion is justified on the basis of some assumptions . These are the separation of the time - dependent from the time - independent solution of the complete Schrödinger ...
Page 90
... classical potential functions the interaction energy and force between an atom and its neighbors is given by the sum of each of the pair- wise contributions , but no additional cohesive pseudopotential contributions are involved . The ...
... classical potential functions the interaction energy and force between an atom and its neighbors is given by the sum of each of the pair- wise contributions , but no additional cohesive pseudopotential contributions are involved . The ...
Page 322
... classical scientific modeling consists in extracting from a real system those variables that are assumed to be of particular relevance in the context addressed , rather than using all available data . Finally , one must admit that there ...
... classical scientific modeling consists in extracting from a real system those variables that are assumed to be of particular relevance in the context addressed , rather than using all available data . Finally , one must admit that there ...
Contents
Material Constants | 1 |
Fundamentals and Solution of Differential Equations | 3 |
Molecular Dynamics | 7 |
Copyright | |
15 other sections not shown
Common terms and phrases
algorithm analytical approach approximate atomistic atoms automaton average boundary conditions calculated cell cellular automata Chapter classical coefficients components computational materials science continuum coordinates crystal plasticity deformation dependent derivatives described deterministic diffusion discrete dislocation dynamics displacement elastic electron ensemble equations of motion equilibrium Euler method Figure finite difference method finite element method formulation free energy gradient grain boundary grain growth Hamiltonian independent variables initial-value integral interaction interface Ising model isotropic Khachaturyan kinetic Kocks Kubin large number lattice defects linear macroscopic matrix mechanics mesoscale mesoscopic Metall Metropolis Monte Carlo microstructure evolution microstructure simulation molecular dynamics Monte Carlo methods nodes nucleation orientation parameters particle phase field phase space phenomenological Phys physical polycrystal polynomial Potts model predictions problem Raabe random numbers recrystallization referred Rönnpagel sampling scale solution solving spatial spin Srolovitz statistical stochastic strain rate stress structure techniques tensor texture theory thermodynamic two-dimensional typically Ui+1 values vector velocity volume