Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys

William Yi Wang; Shun Li Shang; Hua Zhi Fang; Hui Zhang; Yi Wang; Suveen Nigel Mathaudhu; Xi Dong Hui; Zi Kui Liu

doi:10.1007/s11661-011-1054-8

Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys

William Yi Wang, Shun Li Shang, Hua Zhi Fang, Hui Zhang, Yi Wang, Suveen Nigel Mathaudhu, Xi Dong Hui, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

The diffusion coefficients and viscosity of four Al _1-xZr _x (x = 0.4, 0.5. 0.6, and 0.67) alloys are predicted by ab initio molecular dynamic simulations via the Einstein and Darken equations. It is observed that the addition of Zr to Al reduces the self-diffusion coefficient of Al drastically, whereas the addition of Al to Zr has little effect on the self-diffusion coefficient of Zr. The interdiffusion coefficient and viscosity are predicted with both being close to those of pure Al extrapolated to high temperatures. Based on the analysis of atomic structures, the observations are attributed to clustering in liquid so that the migration of Al and Zr are correlated strongly and viscous flow is affected by Al-Al bonding between clusters.

Original language	English
Pages (from-to)	3471-3480
Number of pages	10
Journal	Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume	43
Issue number	10
DOIs	https://doi.org/10.1007/s11661-011-1054-8
State	Published - Oct 2012
Externally published	Yes

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title = "Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys",

abstract = "The diffusion coefficients and viscosity of four Al 1-xZr x (x = 0.4, 0.5. 0.6, and 0.67) alloys are predicted by ab initio molecular dynamic simulations via the Einstein and Darken equations. It is observed that the addition of Zr to Al reduces the self-diffusion coefficient of Al drastically, whereas the addition of Al to Zr has little effect on the self-diffusion coefficient of Zr. The interdiffusion coefficient and viscosity are predicted with both being close to those of pure Al extrapolated to high temperatures. Based on the analysis of atomic structures, the observations are attributed to clustering in liquid so that the migration of Al and Zr are correlated strongly and viscous flow is affected by Al-Al bonding between clusters.",

author = "Wang, {William Yi} and Shang, {Shun Li} and Fang, {Hua Zhi} and Hui Zhang and Yi Wang and Mathaudhu, {Suveen Nigel} and Hui, {Xi Dong} and Liu, {Zi Kui}",

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T1 - Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys

AU - Wang, William Yi

AU - Shang, Shun Li

AU - Fang, Hua Zhi

AU - Zhang, Hui

AU - Wang, Yi

AU - Mathaudhu, Suveen Nigel

AU - Hui, Xi Dong

AU - Liu, Zi Kui

PY - 2012/10

Y1 - 2012/10

N2 - The diffusion coefficients and viscosity of four Al 1-xZr x (x = 0.4, 0.5. 0.6, and 0.67) alloys are predicted by ab initio molecular dynamic simulations via the Einstein and Darken equations. It is observed that the addition of Zr to Al reduces the self-diffusion coefficient of Al drastically, whereas the addition of Al to Zr has little effect on the self-diffusion coefficient of Zr. The interdiffusion coefficient and viscosity are predicted with both being close to those of pure Al extrapolated to high temperatures. Based on the analysis of atomic structures, the observations are attributed to clustering in liquid so that the migration of Al and Zr are correlated strongly and viscous flow is affected by Al-Al bonding between clusters.

AB - The diffusion coefficients and viscosity of four Al 1-xZr x (x = 0.4, 0.5. 0.6, and 0.67) alloys are predicted by ab initio molecular dynamic simulations via the Einstein and Darken equations. It is observed that the addition of Zr to Al reduces the self-diffusion coefficient of Al drastically, whereas the addition of Al to Zr has little effect on the self-diffusion coefficient of Zr. The interdiffusion coefficient and viscosity are predicted with both being close to those of pure Al extrapolated to high temperatures. Based on the analysis of atomic structures, the observations are attributed to clustering in liquid so that the migration of Al and Zr are correlated strongly and viscous flow is affected by Al-Al bonding between clusters.

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SN - 1073-5623

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JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science

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Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys

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