Modeling Materials courses

Shanghai Jiao Tong University, Shanghai, China July 1-5,2013

Written by Wei Guo, guomao1990@gmail.com

This is an introduction to the theory underlying materials modeling and simulation at all scales. The authors have talked about the Elastic theory, the concepts for Molecular Dynamics(MD), Finite Element Method (FEM), Density Function Theory(DFT) and Quasicontinuum(QC). More about the contents can be found in this link.

The courses are given by Professors Ellad B. Tadmor and Ronald E. Miller.

About the books

They have authored two books on this topic.

Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, 2011.

Ellad B. Tadmor, Ronald E. Miller and Ryan S. Elliott, Continuum Mechanics and Thermodynamics: From Fundamental Concepts to Governing Equations, Cambridge University Press, 2012.

(NOTE:I have the account that can view the copy of the second book on-line, if you need, I can give you.)

The authors have also privided the participants these two books, and they can be contributed to MPC library.

The abstract of the contents:


Day1: The introduction and continuum mechanics.

Day2: Continuum mechanics and FEM. And design problem about the using FEM to design a beam.

Day3: Crystal structure, DFT and Molecular Statics(MS). Using LAMMPS of MS, the authors have provided many scripts of vancancy,dislocation, surface, boundary, melting and stacking fault. These scripts will can be found in the following links.

Day4: MD related physics theory and simulations.

Day5: QC method and a beam design using QC code.


I have summarized a brief introduction of these contents, which contains the outline of the books and some nice examples, QC and KIM. The short scan can be found in this link.

More contents from the authors can be found in the link.


The resourses:

  • QC code and Exercises: link

  • Some LAMMPS input about vacancy, dislocation, surface, GB, and melting : link


    Some related websites: