Structure – Property Relations in Materials
5291Direction: MaterialsSpecialization: Functional and Multiscale Materials
Course Description
The aim of the course is to study and interpret the macroscopic properties (mechanical, thermal, electrical, magnetic, optical, transport) of the solid phase (mainly crystalline solids) with reference to its microscopic and fundamental structure. Introduction: Recent achievements of Materials Science and Engineering. Categories of materials and properties. Crystal Structure: Introduction to crystallography. Crystal systems, Bravais lattices, unit cells, close packing. Miller indices and direction indices. Calculations of density from the crystalline structure for metallic, ceramic, and polymer crystals. Theory and applications of X-ray diffraction. Crystal lattice energy: Calculation from the lattice geometry and the interaction potential between molecules in crystals held together by dispersion forces. Cohesive energy of ionic crystals, Madelung constant. Calculation of the bulk modulus from the lattice energy. Cohesive energy of covalently bonded crystals (e.g., diamond). Diffusion in the solid state via vacant sites and via interstitial sites. Transition state theory for the calculation of jump rate constants. The diffusion path as a random walk. Calculation of the diffusivity and its temperature dependence from atomic-level information. Solution of the diffusion equation under various initial and boundary conditions. Crystal vibrations: Determination of normal modes from the potential energy function of a crystal and the atomic masses. Vibrations of a simple cubic crystal. Propagation of elastic waves in a linear chain: dispersion relation, Brillouin zones. Thermal properties of crystalline solids: Phonons. Einstein and Debye models. Ideal Fermi gas model for the free electrons in a metal. Density of electronic states. Fermi energy and Fermi temperature. Calculation of the contribution of free electrons to the heat capacity of metals. Anharmonic interactions in crystals and coefficient of thermal expansion. Lindemann criterion for melting of solids. Debye equation of state for solids, Grüneisen parameter. Thermal conductivity of non-metallic and metallic solids. Electical properties: Derivation of the electrical conductivity of a metal from the simple ideal Fermi gas model for the free electrons. Mobility of electrons. Relation between electrical and thermal conductivities in a pure metal: Wiedemann-Franz law. Dependence of the electrical conductivity of metals on temperature. Role of impurities and of plastic deformation. Nearly free electron model. Energy bands and energy gaps. Electronic properties of metals, insulators, and semiconductors. Intrinsic and extrinsic semiconductors – calculation of the conductivity and its dependence on temperature. Motion of carriers in a magnetic field – the Hall effect. Mechanical properties: Stress-strain, elastic behavior, anisotropy, plastic behavior, strength, ductility.
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