Introduction to Materials
Lecturers: Inna Kurganskaya
The aim of this course is to provide an introduction into chemical and physical properties of solids stemming from their fundamental nature: electronic structure, atomistic/molecular structure and chemical bonding, many-body behavior. The course material is mainly focused on the crystalline solids (minerals and metals). Amorphous materials (glasses), ceramics and nanocomposites are also discussed.
The main topics covered by the course:
- Electronic structure and chemical bonding
- Theoretical foundations of Quantum Chemistry, Molecular Dynamics and Statistical Physics.
- Modelling and computer simulations of materials structure atomic structure and properties by using Quantum Mechanical, Molecular Dynamics and Monte Carlo methods.
- Mechanical properties of solids: stress, strain, defects, deformation, elasticity
- Diffusion and random walk
- Multiscale structure, properties and simulations
Students are anticipated to acquire the following knowledge and skills:
- understanding of the chemical bonding and structure of solids at atomic-nano-micron scales
- easy navigation in modern computer modelling techniques used to calculate properties of solid materials
- ability to recognize potential material properties based on their composition and structure
- ability to formulate research projects dedicated to material properties and design
written exam
Klausur
1. "Physical Chemistry" P. Atkins, 2011 and earlier editions, OUP Oxford
2. Callister "Materials Science and Engineering"
3. “Introduction to Quantum Mechanics in Chemistry, Materials Science, and Biology”, S. M. Blinder, Elsevier Science Publishing Co Inc, 2004
4. “Molecular quantum mechanics”, 2004-2011 editions, P. Atkins, R.S. Friedman, OUP Oxford
5. Richard Lesar, "Introduction to Computational Materials Science. Fundamentals to Applications". MRS, Materials Research Society and Cambridge University Press, 2013
6. Allen and Tildesley, “Computer simulation of liquids”, 1987. Clarendon Press, Oxford.
1st SWS: Prerequisites for the course. Hints and tips for the successful Master’s studies. Now to take lecture notes, work with the literature. Choice of textbooks. Reading research papers. Identifying gaps in your knowledge. Checking your knowledge. Social networ
2nd SWS: The structure of the atom. Historical prerequisites: atomistic views of the ancient Greeks, continuum vs discrete, Dalton`s model of atoms, Bohr`s planetary model, modern quantum models. Particle-wave duality and probabilistic treatment of quantum particl
3rd SWS: The chemical bonding: its electronic nature. Covalent, ionic, and metallic bonding. Bond hybridization. Polar and non-polar molecules. Primary and secondary bonds. Hydrogen bonding and water structure. Pairwise interaction potentials: the Lenard-Jones pot
4th SWS: Basics of crystallography. Symmetries, unit cells, 7 classes of symmetry, 14 Bravais lattices. Translational vectors. Crystallographic coordinates for a point, line and plane. Miller indexes. Pole projections/diagrams. Construction of projections
5th SWS: Basics of programming for Material`s scientists: algorithms, programming languages, boolean logic and boolean operators, types of variables (integers, floats, strings), data structures: scalars, lists, arrays. if-else and do loops. Iteration indexes. Comp
6th SWS: Crystal chemistry. Coordination numbers, closed packed structures, calculation of the atomic packing factor and material density. Polyhedral models. Basic types of silicate structures. Surfaces, interfaces, surface charge, acidity constants. Dislocations.
7th SWS: Linear elasticity theory and deformations. Stress, strain, elastic moduli, tensors. Dislocation hollow cores.
Math prerequisites: function derivatives, matrix and vector multiplication
8th SWS: Transport processes: Fick`s laws, derivation of the diffusion equation from the mass balance. Solution of the diffusion equation. Diffusion in solids. Microscopic random walk model.
Basics of the molecular dynamics simulations. Force fields.
9th SWS: Basics of statistical mechanics. Microscopic and macroscopic states. Microscopic and macroscopic thermodynamic parameters. Phase space. Intensive and extensive thermodynamic parameters. The ergodicity hypothesis. Probabilities of different system’s states
10th SWS: Applications of Molecular Dynamics and Monte Carlo simulations. Development of force fields for calcite-water and barite-water systems. Grand Canonical Monte Carlo and Kinetic Monte Carlo: modelling dissolution of calcite as a function on pH
11th SWS: History of Quantum Mechanics. Black body radiation and ultraviolet catastrophe. Plank’s solution to ultraviolet catastrophe problem. Photoelectric (Einstein’s) effect and threshold light frequency. Bohr model of atom. De Broglie’s waves. Wave equation
12th SWS: Postulates of Quantum Mechanics. Operators and their eigenvalues. Particle in a box model. Normalization of a wavefunction. Expectation value of operators. Expectation value of particle’s position. Wavefunction and probability density of particle’s locati
13th SWS: Quantum Rigid Rotor model. Spherical harmonics. Angular momentum and principal quantum numbers. Visualization of spherical harmonics. The hydrogen model and hydrogenic atoms. Atomic orbitals: angular and radial parts.
14th SWS: Many-electron systems. Hartree-Fock approximation. The Slater determinant. Spin orbitals. Self-consistent approach to solve Hartee-Fock equations. Variational principle. Basis set functions. Gaussian type and Slater type orbitals.
Basic Data
05-MCM-MS-1
Study Program
Master Materials Chemistry and Mineralogy
Module Name
Materials Science
Course Type
Lecture (L)
First Year of Study
3 CP
2 SWS
Winter Term
Course Language
English
Contact Person
Mineralogie
Prof. Dr. Andreas Lüttge
GEO 3110R
Phone: +49 421 218 - 65233
aluttgemarum.deMineralogie
Prof. Dr. Andreas Lüttge
GEO 3110R
Phone: +49 421 218 - 65233
aluttgemarum.deLecturer
Mineralogie
Dr. Inna Kurganskaya
GEO 3140R
Phone: +49 421 218 - 65226
inna.kurganskayauni-bremen.deMineralogie
Dr. Inna Kurganskaya
GEO 3140R
Phone: +49 421 218 - 65226
inna.kurganskayauni-bremen.de