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6 - Fundamentals of Thermophysical Properties

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

Chapter 6 starts with a definition of thermophysical properties, followed by detailed descriptions of important terms and equations in diffusion, including Fick’s laws on diffusion; four types of diffusion coefficients (self-diffusion, impurity diffusion, intrinsic diffusion, and interdiffusion); atomic mechanisms of diffusion; diffusion equations in binary, ternary, and multicomponent phases; as well as phases with narrow homogeneity range. Short-circuit diffusion is also briefly mentioned. Subsequently, several computational methods, including first-principles calculations, MD simulation, semi-empirical approaches, and DICTRA software, are presented to calculate or estimate diffusivity and atomic mobilities from which various diffusivities can be computed. Modeling of selected important thermophysical properties, including interfacial energy, viscosity, volume, and thermal conductivity, is briefly introduced. A procedure to establish thermophysical databases is described from a materials design point of view. A case study for simulating age hardening in AA6005 Al alloys is demonstrated mainly using thermophysical properties as input to show their importance for materials design.

Keywords

Thermophysical propertiesdiffusion coefficientatomic diffusion mechanismsgrain boundary diffusionshort-circuit diffusionthermal conductivityinterfacial energymolar volumeage hardening
Type
Chapter
Information
Computational Design of Engineering Materials
Fundamentals and Case Studies
 , pp. 198 - 263
Publisher: Cambridge University Press
Print publication year: 2023

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