## Computer simulation in materials science: nano/meso/macroscopic space & time scalesFor decades to come, the limits to computing power will not allow atomistic simulations of macroscopic specimens. Simulations can only be performed on various scales (nano, meso, micro and macro) using the input provided by simulations (or data) on the next smaller scale. The resulting hierarchy has been the focus of many seminars and lectures. Necessarily, special emphasis has been placed on mesoscopic simulations, bridging the gaps between nano (atomic) and micro space and time scales. The contributors to Computer Simulation in Materials Science consider both fundamental problems and applications. Papers on the evolution of morphological patterns in phase transformations and plastic deformation, irradiation effects, mass transport and mechanical properties of materials in general highlight what has already been achieved. It is concluded that computer simulations must be based on realistic and efficient models: the fundamental equations controlling the dynamical evolution of microstructures, stochastic field kinetic models, being a case in point. The mesoscopic approach has proved particularly effective in plastic deformation and work hardening. On the mesoscopic scale, the contributions made to the deformation of polycrystals and localized plastic flow show the importance of computing power in ongoing and future research. |

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### Contents

Balance and Flow Laws at Different Scales | 17 |

by Goryachev S B 17 | 41 |

Atomistic Simulations | 63 |

Copyright | |

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Acta metall algorithm alloys anisotropy applied approach approximation atoms average behaviour boundary conditions Burgers vector calculated cascade cell Cellular Automata clusters coefficient computer simulation configuration considered constant continuum crack tip defined deformation depends described diffusion dipolar dislocation line dislocation structures displacement effect elastic electronic equations equilibrium example experimental field Figure finite force formation fractal fracture free energy function glide grain boundary grain growth homogeneous initial instability interaction interface kinetic kinks lattice length scales linear loops martensitic transformation Materials Science matrix mechanical mesoscopic mesoscopic scale method microscopic moduli Molecular Dynamics Monte Carlo morphology nodes nucleation order parameter orientation parallel particles phase transformations phenomena Phys physical plastic potential precipitation predicted problem propagation properties recrystallization segments shear shown single crystals slip plane slip systems solid solution space spinodal decomposition strain rate stress substrate surface temperature tensor texture theory thermal thermodynamic transition vector velocity