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2 - Fundamentals of Atomistic Simulation Methods

Published online by Cambridge University Press:  29 June 2023

Yong Du ,
Rainer Schmid-Fetzer ,
Jincheng Wang ,
Shuhong Liu ,
Jianchuan Wang  and
Zhanpeng Jin
Yong Du
Affiliation:
Central South University, China
Rainer Schmid-Fetzer
Affiliation:
Clausthal University of Technology, Germany
Jincheng Wang
Affiliation:
Northwestern Polytechnical University, China
Shuhong Liu
Affiliation:
Central South University, China
Jianchuan Wang
Affiliation:
Central South University, China
Zhanpeng Jin
Affiliation:
Central South University, China
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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.

Keywords

First-principles calculationdensity functional theorymolecular dynamicsthermodynamic propertieselastic propertiespoint defectsMg–Li alloys
Type
Chapter
Information
Computational Design of Engineering Materials
Fundamentals and Case Studies
 , pp. 12 - 45
Publisher: Cambridge University Press
Print publication year: 2023

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