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Title: Investigation of partitionless growth of ε -Al 60 Sm 11 phase in Al-10 at% Sm liquid

Abstract

Recent experiments on devitrification of Al 90Sm 10 amorphous alloys revealed an unusual polymorphic transformation to a complex cubic crystal structure called the ε-Al 60Sm 11 phase. Molecular dynamics simulations of the growth of the stoichiometric ε-phase seed in contact with an undercooled Al-10 at% Sm liquid are performed to elucidate the microscopic process of transformation. The as-grown crystal and undercooled liquid possess similar local order around Al atoms whereas a rigid network defined by the Sm sub-lattice develops during the growth. Using a template-cluster alignment method, we define an order parameter to characterize the structural evolution in the system. Estimates of the attachment rate is $${R}_{{\rm{a}}}=8.70\times {10}^{-4}$$ Å-2 ns-1 and detachment rate is $${R}_{{\rm{d}}}=3.83\times {10}^{-4}$$ Å-2 ns-1 at the interface between ε-Al 60Sm 11 and Al-10 at% Sm liquid at 800 K.

Authors:
ORCiD logo [1];  [2];  [2];  [3]; ORCiD logo [4];  [2];  [5]
  1. Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale
  2. Ames Lab., Ames, IA (United States)
  3. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale
  4. Ames Lab., Ames, IA (United States) ; Iowa State Univ., Ames, IA (United States). Dept. of Physics
  5. Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale; Iowa State Univ., Ames, IA (United States). Dept. of Physics
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1411952
Report Number(s):
IS-J 9500
Journal ID: ISSN 0965-0393; TRN: US1800288
Grant/Contract Number:  
AC02-07CH11358; 11574289
Resource Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 26; Journal Issue: 1; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English

Citation Formats

Sun, Yang, Ye, Zhuo, Zhang, Feng, Jun Ding, Ze, Wang, Cai-Zhuang, Kramer, Matthew J., and Ho, Kai-Ming. Investigation of partitionless growth of ε -Al 60 Sm 11 phase in Al-10 at% Sm liquid. United States: N. p., 2017. Web. doi:10.1088/1361-651X/aa9747.
Sun, Yang, Ye, Zhuo, Zhang, Feng, Jun Ding, Ze, Wang, Cai-Zhuang, Kramer, Matthew J., & Ho, Kai-Ming. Investigation of partitionless growth of ε -Al 60 Sm 11 phase in Al-10 at% Sm liquid. United States. doi:10.1088/1361-651X/aa9747.
Sun, Yang, Ye, Zhuo, Zhang, Feng, Jun Ding, Ze, Wang, Cai-Zhuang, Kramer, Matthew J., and Ho, Kai-Ming. Fri . "Investigation of partitionless growth of ε -Al 60 Sm 11 phase in Al-10 at% Sm liquid". United States. doi:10.1088/1361-651X/aa9747. https://www.osti.gov/servlets/purl/1411952.
@article{osti_1411952,
title = {Investigation of partitionless growth of ε -Al 60 Sm 11 phase in Al-10 at% Sm liquid},
author = {Sun, Yang and Ye, Zhuo and Zhang, Feng and Jun Ding, Ze and Wang, Cai-Zhuang and Kramer, Matthew J. and Ho, Kai-Ming},
abstractNote = {Recent experiments on devitrification of Al90Sm10 amorphous alloys revealed an unusual polymorphic transformation to a complex cubic crystal structure called the ε-Al60Sm11 phase. Molecular dynamics simulations of the growth of the stoichiometric ε-phase seed in contact with an undercooled Al-10 at% Sm liquid are performed to elucidate the microscopic process of transformation. The as-grown crystal and undercooled liquid possess similar local order around Al atoms whereas a rigid network defined by the Sm sub-lattice develops during the growth. Using a template-cluster alignment method, we define an order parameter to characterize the structural evolution in the system. Estimates of the attachment rate is ${R}_{{\rm{a}}}=8.70\times {10}^{-4}$ Å-2 ns-1 and detachment rate is ${R}_{{\rm{d}}}=3.83\times {10}^{-4}$ Å-2 ns-1 at the interface between ε-Al60Sm11 and Al-10 at% Sm liquid at 800 K.},
doi = {10.1088/1361-651X/aa9747},
journal = {Modelling and Simulation in Materials Science and Engineering},
number = 1,
volume = 26,
place = {United States},
year = {2017},
month = {12}
}

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Figures / Tables:

Figure 1 Figure 1: Summary of the different 29Si chemical shifts previously assigned to various silicon and silica surface species. 9, 14, 16-18, 21-22, 32-34, 39-45, 47-53 “Q Sites” refer to (Si-O)4-xSi(OH)x and “T Sites” refer to (Si-O)3-x(OH)xSiR

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