Academics

Course Introduction

Computational materials science is an interdisciplinary field that has developed over the past two decades. It employs theories from solid-state physics, theoretical chemistry, and computer algorithms to investigate topics in materials research that are difficult to address experimentally. In essence, it functions as a form of "computer experiment" within materials science.

This course primarily introduces commonly used simulation methods at the atomic and nanoscale levels, such as atomic interaction potentials, minimum energy methods, molecular dynamics, and Monte Carlo methods. It will also briefly cover simulation approaches at other scales, including electron–atom scale, micro–meso scale, meso–macro scale, and multiscale simulation techniques. Real-world examples from materials research will be used throughout the course to demonstrate the practical application of these methods.

References

(1) Teaching materials from Georgia Institute of Technology, self-compiled lecture notes. Luo, D. (Ed.), Computational Materials Science, Chemical Industry Press, 2002.

(2) Dierk Raabe, Computational Materials Science: The Simulation of Materials Microstructures and Properties, Wiley-VCH, 1998.

(3) K. Ohno, K. Esfarjani, Y. Kawazoe, Computational Materials Science: From Ab Initio to Monte Carlo Methods, Springer, 1999.

(4) Andrew R. Leach, Molecular Modeling: Principles and Applications, Longman, 1996.

(5) Xiong Jiajiong (Ed.), Materials Design, Tianjin University Press, 2000.

(6) Ma Wengan, Computational Physics, University of Science and Technology of China Press, 2001.