• Computational Materials Science
    • School of Materials Science & Engineering
    • Credit. 3
    • MT309
    • Enroll
    • Spring , 2015
    • 5680
    • Course Description:
    • ( Exchange Programme )
    • Materials Modeling and Computation aims to solve the problems in materials science and engineering by means of scientific computations based on physical models. This course covers three parts, namely, Molecular Dynamics (MD), Monte Carlo (MC), and Finite Element Method (FEM). Based on the understanding of the principles and techniques of these three methods, popular software packages such as LAMMPS and ABAQUS will be introduced and applied to solve issues in materials science and engineering.
    • Course Syllabus:
    • After completing the course, students should:
      1. Understand the space and time scales of a fundamental problem in Materials Science and Engineering, and decide which technique might be used to handle this problem.
      2. Understand the basic principles and simulation procedures of MD, MC and FEM.
      3. Understand the advantages and shortcomings of MD, MC and FEM
      4. Understand how to use the most popular software packages to realize the simulations of MD, MC and FEM.
      5. Understand how to calculate or analyze the elastic constant and bulk modulus of crystalline materials, the physical properties (including specific heat, enthalpy, diffusion coefficient, and viscosity) and the structure of liquid metals, as well as its rapid solidification.
    • Schedule:
    • Topics/ Credit hours / Teaching methodology / Tasks / Intended learning outcomes / Assessment methods

      1.Introduction /2/lectures/To have a general scenario of CMS and MD/
      2.Periodical Boundary Condition in MD/2/lectures/to know PBC and Minimum image criterion / Assignments
      3.Force fields and calculation of forces/4/2 Lectures+ 2 Tutorials/Have a general idea of force fields and know how to calculate forces/Assignments +experimental reports
      4.Integration of Newton's equation of motion/4/2 L
  • Reading list
  • Other Materials
  • Discussion
  • Homework download/submit
    • Han Xiujun
    • Associate Professor
    • Read more
    • Male
    • E-mail:
    • xjhan@sjtu.edu.cn
    • Profile
    • Peng Xiongqi
    • Professor
    • Read more
    • Male
    • E-mail:
    • xqpeng@sjtu.edu.cn
    • Profile
  • Prerequisite Course:

    Mechanics of Materials, Fundamentals of Materials Science and Engineering

  • Textbooks:

    1. D.C. Rapaport, The art of Molecular Dynamics Simulation, Cambridge University Press, 2004.
    2.D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd edition, Academic Press, 2002.
  • Grading:

    Experimental reports
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