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

Abstract

In this paper, 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. Finally, 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.

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3]
  1. Ames Lab., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics; Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale. Dept. of Physics
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Ames Laboratory Directed Research and Development (LDRD) Program; 1000-Talents Program B (China)
OSTI Identifier:
1459535
Report Number(s):
IS-J-9676
Journal ID: ISSN 1359-6462; PII: S1359646218303476
Grant/Contract Number:
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 154; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
crystal nucleation; molecular dynamics simulation; Al-Sm; metallic liquid and glass; phase transformation

Citation Formats

Sun, Yang, Zhang, Feng, Yang, Lin, Ye, Zhuo, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids. United States: N. p., 2018. Web. doi:10.1016/j.scriptamat.2018.06.001.
Sun, Yang, Zhang, Feng, Yang, Lin, Ye, Zhuo, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, & Ho, Kai-Ming. Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids. United States. doi:10.1016/j.scriptamat.2018.06.001.
Sun, Yang, Zhang, Feng, Yang, Lin, Ye, Zhuo, Song, Huajing, Mendelev, Mikhail I., Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri . "Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids". United States. doi:10.1016/j.scriptamat.2018.06.001.
@article{osti_1459535,
title = {Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids},
author = {Sun, Yang and Zhang, Feng and Yang, Lin and Ye, Zhuo and Song, Huajing and Mendelev, Mikhail I. and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {In this paper, 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. Finally, 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.},
doi = {10.1016/j.scriptamat.2018.06.001},
journal = {Scripta Materialia},
number = ,
volume = 154,
place = {United States},
year = {Fri Jun 15 00:00:00 EDT 2018},
month = {Fri Jun 15 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 15, 2019
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