## Introduction to materials modellingIntroduction to materials modelling describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. It has been based upon the Materials Modelling Masters course given at the Department of Materials Science and Metallurgy, University of Cambridge, UK, which is aimed particularly at graduate students with a background in any of the physical sciences. |

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### Contents

P D Bristowe P J Hasnip | 1 |

A H Cottrell | 15 |

P J Hasnip | 29 |

Copyright | |

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algorithm alloy approximation atomistic atoms band behaviour Boltzmann bonds Brownian calculations chain chemical potential coarse-grained coefficient complex components composition concentration constant crystal defined Density Functional Theory described diffusion dissipative distribution energy of mixing ensemble enthalpy enthalpy of mixing entropy of mixing equation equilibrium example Fermi finite element flux force free energy Gaussian Gibbs free energy given by eqn gradient groundstate Hamiltonian hydrodynamic illustrated in Fig input interactions interface involves ions lattice linear liquid macroscopic materials modelling matrix mesoscale metal methods microstates microstructure minimisation molecular dynamics molecules Monte Carlo motion neighbours nodes nucleation parameters particle partition function phase Phys physical polymer potential energy predicted problem quantum mechanical random regular solution represent scales Section shape functions simple simulation solution model space specific heat capacity structure techniques temperature theory thermal thermodynamic transformation valence electrons variables vector velocity volume wave wavefunction