Diffusion is a key kinetic factor determining chemical mixing and phase formation in liquids. In multicomponent systems, the presence of different elements makes it experimentally challenging to measure diffusivities and understand their mechanisms. Using a molecular dynamics simulation, we obtain the diffusion constants and the atomic process of a model Cantor alloy liquid made of five equimolar components. We show that the diffusivities conform remarkably well to the Arrhenius law in a wide range of temperature covering both the equilibrium and undercooled liquid regions. The activation energies for all the alloy elements with different bonding energies and atomic sizes are close to each other. The results suggest that the diffusivity in the multicomponent liquid tends to be homogenized by the components with marginal differences. This finding allows us to treat the different elements as a single type of atom, the pseudo-atom, for diffusional and maybe structural and physical properties in multicomponent liquids.
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28 December 2022
Research Article|
December 22 2022
Homogenization of diffusion in multicomponent liquids Available to Purchase
Guoying Zhang
;
Guoying Zhang
a)
(Data curation, Formal analysis, Investigation, Methodology, Writing – original draft, Writing – review & editing)
1
State Key Laboratory for Advance Metals and Materials, University of Science and Technology
, Beijing 10083, People’s Republic of China
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Qi Zhang
;
Qi Zhang
a)
(Data curation, Formal analysis, Writing – review & editing)
2
Qian Xuesen Laboratory of Space Technology
, Chinese Academy of Space Technology, Beijing 100094, China
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Qikai Li
;
Qikai Li
a)
(Data curation, Investigation, Software, Writing – review & editing)
3
School of Chemistry, Tsinghua University
, Beijing 100084, China
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Yuan Wu;
Yuan Wu
(Data curation, Funding acquisition, Writing – review & editing)
1
State Key Laboratory for Advance Metals and Materials, University of Science and Technology
, Beijing 10083, People’s Republic of China
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Chuanyi Ji
;
Chuanyi Ji
(Conceptualization, Formal analysis, Writing – original draft)
4
School of Electrical and Computer Engineering, Georgia Institute of Technology
, Atlanta, Georgia 30332, USA
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Mo Li
Mo Li
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – original draft, Writing – review & editing)
5
School of Materials Science and Engineering, Georgia Institute of Technology
, Atlanta, Georgia 30332, USA
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Guoying Zhang
1,a)
Qi Zhang
2,a)
Qikai Li
3,a)
Yuan Wu
1
Chuanyi Ji
4
Mo Li
5,a)
1
State Key Laboratory for Advance Metals and Materials, University of Science and Technology
, Beijing 10083, People’s Republic of China
2
Qian Xuesen Laboratory of Space Technology
, Chinese Academy of Space Technology, Beijing 100094, China
3
School of Chemistry, Tsinghua University
, Beijing 100084, China
4
School of Electrical and Computer Engineering, Georgia Institute of Technology
, Atlanta, Georgia 30332, USA
5
School of Materials Science and Engineering, Georgia Institute of Technology
, Atlanta, Georgia 30332, USA
J. Chem. Phys. 157, 244503 (2022)
Article history
Received:
October 13 2022
Accepted:
December 01 2022
Citation
Guoying Zhang, Qi Zhang, Qikai Li, Yuan Wu, Chuanyi Ji, Mo Li; Homogenization of diffusion in multicomponent liquids. J. Chem. Phys. 28 December 2022; 157 (24): 244503. https://doi.org/10.1063/5.0130697
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