MSE 27000 Atomistic Materials Science

Credits and Contact Hours: 3 credits. Weekly Schedule for 15 weeks: three 50 minute lectures.

Instructors or Course Coordinators: Alejandro Strachan, Peilin Liao.

Textbook: Richard J.D. Tilley, “Crystals and Crystal Structures,” 1st edition, 2006, Wiley, New York.

Specific Course Information

  1. Catalog Description: Introductory course with an atomistic viewpoint on material properties. Two primary class sections: i) Electronic structure & bonding and ii) crystallography.  The first section includes and introduction to quantum mechanics, electronic structure and its relationship to bonding and atomic structure and basic properties in molecules and crystals. Crystallography topics include the classification of crystals based on their symmetry, diffraction, and how symmetry relates to materials properties.
  2. Corequisites: MSE 23000, MA 26100, MA 26500 (or MA 26200).
  3. Course Status: MSE 27000 is a required course.

Specific Goals for the Course

1. All Students

A. Be familiar with principles of quantum mechanics and electronic structure of atoms

  • Understand the concept of electronic energy levels and transitions

B. Understand the origin of bonding and its relationship with structure

  • Understand the role of atomic orbitals in the structure of molecules and crystals
  • Differentiate between covalent, van der Waals, metallic and ionic bonding

C. Understand the principles of electronic structure in crystals

  • Understand the concept of electronic band structure
  • Be able to differentiate a metal, semiconductor and insulator based on electronic structure

D. Understand how symmetry in crystal structures and resulting properties

  • Be able to identify symmetry elements, such as mirror planes, rotation axes, glide planes and screw axes.
  • Identity the underlying symmetry elements in specific crystallographic point and space groups.

E. To be able to describe crystals, crystal directions and lattice planes.

  • Be able to construct a crystal structure from crystallographic information and the International Tables of Crystallography
  • Describe crystal directions and lattice planes using Miller indices.
  • Describe unit cells and lattices.
  • Identify a monoatomic crystal structures based on diffraction data

2. Most Students

A. Have an understanding of the underlying origins of electronic structure and bonding

  • Show how solution of the Schrödinger equation for the hydrogen atom can be expanded to atoms with more than one proton, leading to the periodic table of the elements.
  • Understand the origin of cohesive energy in ionic crystals.
  • Understand how wave function overlaps lead to molecular orbitals and covalent bonding, and why these bonds are both directional and strong.

B. Be able to predict simple properties based on electronic structure

  • Predict optical absorption for direct and indirect bandgap semiconductors
  • Trends of covalency and metallicity across the periodic table
  • Ionization potentials

C. Understand dependent and independent symmetry operations and how they relate to space groups

D. Understand the relationships between the real space lattice and reciprocal lattice

  • Predict the intensity of diffraction peaks from knowledge of the unit cell of a crystalline material

Relation of Course to Student Outcomes:

(MSE-1, ABET-1) an ability to identify, formulate, and solve complex materials engineering problems by applying principles of engineering, science, and mathematics.

Topics Covered: Introduction to quantum mechanics, Schrodinger equation, electronic structure of atoms, covalent, ionic and van der Waals bonds, structure of molecules and crystals from electron orbitals, electronic band structures, Bravais lattices and crystal structures, symmetry operations, important crystal structures in materials science, x-ray and electron diffraction, Miller indices and lattice directions.