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  • 2 - Fundamentals of Atomistic Simulation Methods

  • Yong Du, Central South University, China, Rainer Schmid-Fetzer, Clausthal University of Technology, Germany, Jincheng Wang, Northwestern Polytechnical University, China, Shuhong Liu, Central South University, China, Jianchuan Wang, Central South University, China, Zhanpeng Jin, Central South University, China
  • Book:
    Computational Design of Engineering Materials
    Published online:
    29 June 2023
    Print publication:
    29 June 2023, pp 12-45

  • Summary

    The basics of atomistic simulation methods, density functional theory and molecular dynamics, are first presented in Chapter 2. Then we demonstrate how to calculate some basic materials properties (including lattice parameter, thermodynamic properties, elastic properties, and defect properties) through first-principles (FP) methods. Because of the remarkable accuracy in predicting such physical and chemical properties of materials, FP is widely used in computational materials science. Finally, we take the design of Mg–Li alloys for ultralightweight application as an example to show the important role of atomistic simulation methods in material design.