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 100
... cell wall which is associated with the expansion and contraction of the volume N of the simulation box and po the external pressure . The last two terms in this equation deal with the constant pressure being imposed . The coordinates of ...
... cell wall which is associated with the expansion and contraction of the volume N of the simulation box and po the external pressure . The last two terms in this equation deal with the constant pressure being imposed . The coordinates of ...
Page 102
... cell should be large enough to exclude the possibility that any kinetic disturbance can re - enter the block leading to an artificial perturbation of the lattice defects being in- vestigated . Furthermore , the box must be large enough ...
... cell should be large enough to exclude the possibility that any kinetic disturbance can re - enter the block leading to an artificial perturbation of the lattice defects being in- vestigated . Furthermore , the box must be large enough ...
Page 103
... Cell array and translation vectors for periodic boundary conditions in two dimensions . where L is the length of the cell , t1 the cell translation vector of cell j , ra imj the position vector of the ith image particle in image cell j ...
... Cell array and translation vectors for periodic boundary conditions in two dimensions . where L is the length of the cell , t1 the cell translation vector of cell j , ra imj the position vector of the ith image particle in image cell j ...
Contents
Material Constants | 1 |
Fundamentals and Solution of Differential Equations | 3 |
Molecular Dynamics | 7 |
Copyright | |
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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