Diffusion equations expressed in molar fractions: Theory and application to ionic diffusion and demixing

Geng Zhang, Yong Du, Udo Schwingenschlögl

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1 Scopus citations


Molar fractions are used in applied diffusion kinetics for incorporating thermodynamic and kinetic databases. Molar quantities (molar concentration and molar flux) and reduced molar quantities (molar fraction and reduced molar flux) usually are regarded to be equivalent; i.e., molar quantities are replaced with their reduced forms. However, as the fluxes are related to material properties, the diffusion equations expressed in molar fractions are not consistent with the normalization condition of molar fractions. We develop diffusion kinetics consistent with this condition. Our method is applicable to diffusion with total reduced flux, such as diffusion in an external field or flow field. As two case studies, the developed method is used to investigate ionic diffusion in an electrolyte solution and ionic demixing in a semiconductor oxide.
Original languageEnglish (US)
JournalPhysical Review E
Issue number4
StatePublished - Oct 17 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors thank the referees of this paper for their
helpful comments and suggestions. Financial support from the
National Natural Science Foundation of China (Grants No.
51531009 and No. 51671219) is greatly acknowledged. The
research reported in this publication was supported by funding
from King Abdullah University of Science and Technology (KAUST)


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