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

William Yi Wang, Shunli Shang, Hua Zhi Fang, Hui Zhang, Yi Wang, Suveen Nigel Mathaudhu, Xi Dong Hui, Zi-kui Liu

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)3471-3480
Number of pages10
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume43
Issue number10
DOIs
StatePublished - Oct 1 2012

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Viscosity of liquids
atomic structure
diffusivity
diffusion coefficient
viscosity
liquids
Chemical analysis
Viscosity
viscous flow
Viscous flow
Einstein equations
Molecular dynamics
molecular dynamics
Computer simulation
Liquids
coefficients
simulation
Temperature

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

Cite this

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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 Shunli Shang and Fang, {Hua Zhi} and Hui Zhang and Yi Wang and Mathaudhu, {Suveen Nigel} and Hui, {Xi Dong} and Zi-kui Liu",
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Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys. / Wang, William Yi; Shang, Shunli; Fang, Hua Zhi; Zhang, Hui; Wang, Yi; Mathaudhu, Suveen Nigel; Hui, Xi Dong; Liu, Zi-kui.

In: Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, Vol. 43, No. 10, 01.10.2012, p. 3471-3480.

Research output: Contribution to journalArticle

TY - JOUR

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

AU - Wang, William Yi

AU - Shang, Shunli

AU - Fang, Hua Zhi

AU - Zhang, Hui

AU - Wang, Yi

AU - Mathaudhu, Suveen Nigel

AU - Hui, Xi Dong

AU - Liu, Zi-kui

PY - 2012/10/1

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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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