Computational Materials Science

Course Code: B52004H

Course Name: Computational Materials Science

Credits: 3.0

Level: Undergraduate

Pre-requisite: Foundations of Quantum Mechanics, Foundations of Solid State Physics

Lecture Time: 8 weeks, 2 sessions/week, 2 hours/session


Course Description

Computational materials science is a rapidly developing emerging discipline, which simulates and designs materials composition, structure, property, and service performance by computer. As the computer experiment of material science, this discipline involves multiple subjects such as material, physics, computer, mathematics and chemistry. Through this course, students will learn the use of computer in material science and technology, and understand in depth material property calculation by the first principle and density functional theory, which helps to research and apply materials in science or engineering work at microscopic, mesoscopic and macroscopic levels by computer simulation tools later.

Topics and Schedule

1.            Introduction (2 hrs)

2.            Properties of Materials (~20 hrs)

2.1. Crystal structure

2.2. Symmetry

2.3. Wave diffraction and reciprocal vector

2.4. Crystal combination type and elastic constant

2.5. Phonon I: crystal vibration

2.6. Phonon II: thermal properties

2.7. Free electrons and Fermi gas

2.8. Energy band

2.9. Semiconductor crystal

2.10. The Fermi surface and metal

3.            Material Properties Calculation by Density Functional Method (~20 hrs)

3.1. Material simulation based on density functional theory

3.2. Schrödinger method of many-body theory

3.3 Density functional theory

3.4. The balance structure of material: rudimentary

3.5. The balance structure of material: calculation and experiment

3.6. Elastic properties of materials

3.7. The Vibration of molecules and solid

3.8. Phonon, vibration spectrum and thermodynamics

3.9. Energy band structure and photoelectron spectroscopy

3.10. Dielectric function and optical spectrum

3.11. Density functional theory and the magnetic materials

4.            Material Simulation Method of Microcosmic, Mesoscopic, Macrocosmic Systems(~14 hrs)

4.1. Quantum chemistry calculation: self-consistent field calculation of multi-electron atoms

4.2. Molecular orbital theory, ab initio method and application of quantum chemistry

4.3. Molecular dynamics

4.4. Performance analysis and application of molecular dynamics

4.5. Monte Carlo method

4.6. Application of Monte Carlo method in material science

4.7. Finite element method

5.            Examples of Computational Materials Science (~4 hrs)



Zhang Yue, Fundamentals of Computational Materials Science, Beihang University Press, 2007.(Chinese Version)


[1]   Charles Kittel Introduction to Solid State Physics)

[2]   Feliciano Giustino Materials Modelling using Density Functional Theory