Effect of solute atoms on glass-forming ability for Fe-Y-B alloy

An ab initio molecular dynamics study

J. J. Han, W. Y. Wang, X. J. Liu, C. P. Wang, X. D. Hui, Zi-kui Liu

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The glass-forming abilities of Fe78B22, Fe 70Y6B24, Fe72Y6B 22 and Fe72.5Y3.5B24 alloys were characterized comprehensively using ab initio molecular dynamics simulations. The calculated results were correlated with the properties and atomic structures. It was found that the Fe72Y6B22 alloy consists of both the most stable and the least deformed body centered cubic atomic packing structures in the supercooled liquid and glassy states. It was observed that the local compositions in the Fe72Y 6B22 alloy significantly deviate from the compositions of stable crystalline phases, indicating that the Fe72Y 6B22 alloy has the best glass-forming ability among the alloys studied. However, Fe72Y6B22 alloy has two flaws in terms of glass-forming ability, i.e. relatively large atomic diffusivity and insufficiently close atomic packing. The best performance in these two aspects is observed in the Fe72.5Y3.5B 24 alloy. Thus, the theoretical study predicts that the best glass former for the Fe-Y-B system is within the compositional range of 22-24 at.% B and 3.5-6 at.% Y.

Original languageEnglish (US)
Pages (from-to)96-110
Number of pages15
JournalActa Materialia
Volume77
DOIs
StatePublished - Sep 15 2014

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Molecular dynamics
Glass
Atoms
Chemical analysis
Crystalline materials
Defects
Computer simulation
Liquids

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Han, J. J. ; Wang, W. Y. ; Liu, X. J. ; Wang, C. P. ; Hui, X. D. ; Liu, Zi-kui. / Effect of solute atoms on glass-forming ability for Fe-Y-B alloy : An ab initio molecular dynamics study. In: Acta Materialia. 2014 ; Vol. 77. pp. 96-110.
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abstract = "The glass-forming abilities of Fe78B22, Fe 70Y6B24, Fe72Y6B 22 and Fe72.5Y3.5B24 alloys were characterized comprehensively using ab initio molecular dynamics simulations. The calculated results were correlated with the properties and atomic structures. It was found that the Fe72Y6B22 alloy consists of both the most stable and the least deformed body centered cubic atomic packing structures in the supercooled liquid and glassy states. It was observed that the local compositions in the Fe72Y 6B22 alloy significantly deviate from the compositions of stable crystalline phases, indicating that the Fe72Y 6B22 alloy has the best glass-forming ability among the alloys studied. However, Fe72Y6B22 alloy has two flaws in terms of glass-forming ability, i.e. relatively large atomic diffusivity and insufficiently close atomic packing. The best performance in these two aspects is observed in the Fe72.5Y3.5B 24 alloy. Thus, the theoretical study predicts that the best glass former for the Fe-Y-B system is within the compositional range of 22-24 at.{\%} B and 3.5-6 at.{\%} Y.",
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Effect of solute atoms on glass-forming ability for Fe-Y-B alloy : An ab initio molecular dynamics study. / Han, J. J.; Wang, W. Y.; Liu, X. J.; Wang, C. P.; Hui, X. D.; Liu, Zi-kui.

In: Acta Materialia, Vol. 77, 15.09.2014, p. 96-110.

Research output: Contribution to journalArticle

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AU - Han, J. J.

AU - Wang, W. Y.

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AU - Hui, X. D.

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N2 - The glass-forming abilities of Fe78B22, Fe 70Y6B24, Fe72Y6B 22 and Fe72.5Y3.5B24 alloys were characterized comprehensively using ab initio molecular dynamics simulations. The calculated results were correlated with the properties and atomic structures. It was found that the Fe72Y6B22 alloy consists of both the most stable and the least deformed body centered cubic atomic packing structures in the supercooled liquid and glassy states. It was observed that the local compositions in the Fe72Y 6B22 alloy significantly deviate from the compositions of stable crystalline phases, indicating that the Fe72Y 6B22 alloy has the best glass-forming ability among the alloys studied. However, Fe72Y6B22 alloy has two flaws in terms of glass-forming ability, i.e. relatively large atomic diffusivity and insufficiently close atomic packing. The best performance in these two aspects is observed in the Fe72.5Y3.5B 24 alloy. Thus, the theoretical study predicts that the best glass former for the Fe-Y-B system is within the compositional range of 22-24 at.% B and 3.5-6 at.% Y.

AB - The glass-forming abilities of Fe78B22, Fe 70Y6B24, Fe72Y6B 22 and Fe72.5Y3.5B24 alloys were characterized comprehensively using ab initio molecular dynamics simulations. The calculated results were correlated with the properties and atomic structures. It was found that the Fe72Y6B22 alloy consists of both the most stable and the least deformed body centered cubic atomic packing structures in the supercooled liquid and glassy states. It was observed that the local compositions in the Fe72Y 6B22 alloy significantly deviate from the compositions of stable crystalline phases, indicating that the Fe72Y 6B22 alloy has the best glass-forming ability among the alloys studied. However, Fe72Y6B22 alloy has two flaws in terms of glass-forming ability, i.e. relatively large atomic diffusivity and insufficiently close atomic packing. The best performance in these two aspects is observed in the Fe72.5Y3.5B 24 alloy. Thus, the theoretical study predicts that the best glass former for the Fe-Y-B system is within the compositional range of 22-24 at.% B and 3.5-6 at.% Y.

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