Foundations of Computational Materials Modelling

back

Course Contents

Structure of metals and ceramics: Crystal lattice, principles of symmetry (rotation, mirror planes, inversion, rotoinversion and compound symmetry operations), point groups (the 32 point groups, crystal symmetry) and space groups, generating crystals using international tables for crystallography for use in atomistic simulations

Material properties from molecular simulations: Introduction to equilibrium statistical mechanics (microstates and macrostates, different ensembles and application to einstein model of a crystal to introduce ensemble averages of some material properties), atomistic foundations of continuum concepts, empirical atomistic models of materials, equilibrium and non-equilibrium techniques to determine elastic stiffness tensor (from interatomic potentials and by direct computational tensile, compressive and shear tests), thermal conductivity of materials (Green-kubo and direct methods), point defect formation energies, formation volumes and migration barriers, structure-property correlation in materials (relation between crystal symmetry and property symmetry), introduction to ab-initio methods

Atomistically fed phenomenological models: Stress-defect transport interaction in solid oxide fuel cells and Li-ion batteries, radiation induced amorphization in ceramics, grain boundary elasticity on diffusion of defects, predicting phase changes, elastic and thermal properties of nano-materials

Text Books

1. Ellad B. Tadmor, Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale techniques, Cambridge University Press, 2011

Reference Books

1. Walter Borchardt-Ott, Crystallography: An Introduction – third edition, Springer, 2011.
2. Robert DeHoff, Thermodynamics in materials science second edition, Taylor and Francis, 2006
3. Nye, J. F, Physical properties of crystals: Their representation by tensors and matrices, Oxford Science Publications, 1985