Introduction to Materials ModellingZoe Barber 'Materials modelling' describes the use of computer simulation for the prediction and understanding of the structure and properties of materials. The book covers a wide range of techniques, from the atomistic and quantum scale up to the continuum level, and introduces their applications in metals, ceramics, polymers and alloys. It has been based upon the Masters course in 'Materials Modelling' 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. |
Contents
P D Bristowe P J Hasnip | 1 |
A H Cottrell | 15 |
P J Hasnip | 29 |
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Common terms and phrases
algorithm alloy approximation atomistic atoms band behaviour Boltzmann bonds Brownian calculations chain chemical potential coarse-grained coefficient complex components composition concentration configuration constant crystal d³r defined Density Functional Theory described diffusion dissipative distribution energy of mixing ensemble enthalpy enthalpy of mixing entropy entropy of mixing equation equilibrium example Fermi finite element flux force Gaussian Gibbs free energy given by eqn gradient groundstate Hamiltonian hydrodynamic illustrated in Fig input interactions interface ions k₂ kinetic Kuhn length lattice linear liquid macroscopic materials modelling matrix mesoscale metal method 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 simple simulation space specific heat capacity structure techniques temperature theory thermal thermodynamic transformation variables vector volume wave wavefunction