Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

Yang Sun; Feng Zhang; Lin Yang; Zhuo Ye; Huajing Song; Mikhail I. Mendelev; Cai Zhuang Wang; Kai Ming Ho

doi:10.1016/j.scriptamat.2018.06.001

Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

Yang Sun^*, Feng Zhang, Lin Yang, Zhuo Ye, Huajing Song, Mikhail I. Mendelev, Cai Zhuang Wang, Kai Ming Ho

^*Corresponding author for this work

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

8 Citations (Scopus)

Abstract

The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (x_Sm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method. Systematically computing the nucleation rate with different x_Sm (x_Sm = 0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with minor contribution from suppression of the attachment to the nucleus caused by Sm doping.

Original language	English
Pages (from-to)	202-206
Number of pages	5
Journal	Scripta Materialia
Volume	154
DOIs	https://doi.org/10.1016/j.scriptamat.2018.06.001
Publication status	Published - Sept 2018
Externally published	Yes

Keywords

Al-Sm
Crystal nucleation
Metallic liquid and glass
Molecular dynamics simulation
Phase transformation

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10.1016/j.scriptamat.2018.06.001

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Sun, Y., Zhang, F., Yang, L., Ye, Z., Song, H., Mendelev, M. I., Wang, C. Z., & Ho, K. M. (2018). Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids. Scripta Materialia, 154, 202-206. https://doi.org/10.1016/j.scriptamat.2018.06.001

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title = "Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids",

abstract = "The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method. Systematically computing the nucleation rate with different xSm (xSm = 0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with minor contribution from suppression of the attachment to the nucleus caused by Sm doping.",

keywords = "Al-Sm, Crystal nucleation, Metallic liquid and glass, Molecular dynamics simulation, Phase transformation",

author = "Yang Sun and Feng Zhang and Lin Yang and Zhuo Ye and Huajing Song and Mendelev, {Mikhail I.} and Wang, {Cai Zhuang} and Ho, {Kai Ming}",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier Ltd.",

year = "2018",

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doi = "10.1016/j.scriptamat.2018.06.001",

language = "English",

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AU - Sun, Yang

AU - Zhang, Feng

AU - Yang, Lin

AU - Ye, Zhuo

AU - Song, Huajing

AU - Mendelev, Mikhail I.

AU - Wang, Cai Zhuang

AU - Ho, Kai Ming

PY - 2018/9

Y1 - 2018/9

N2 - The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method. Systematically computing the nucleation rate with different xSm (xSm = 0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with minor contribution from suppression of the attachment to the nucleus caused by Sm doping.

AB - The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method. Systematically computing the nucleation rate with different xSm (xSm = 0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with minor contribution from suppression of the attachment to the nucleus caused by Sm doping.

KW - Al-Sm

KW - Crystal nucleation

KW - Metallic liquid and glass

KW - Molecular dynamics simulation

KW - Phase transformation

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DO - 10.1016/j.scriptamat.2018.06.001

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SN - 1359-6462

VL - 154

SP - 202

EP - 206

JO - Scripta Materialia

JF - Scripta Materialia

ER -

Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

Abstract

Keywords

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