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Title: Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

Abstract

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact with f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.

Authors:
 [1];  [2];  [2];  [3];  [2];  [2];  [4];  [5]
  1. Univ. of Science and Technology of China, Anhui (China); Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States)
  3. Univ. of Science and Technology of China, Anhui (China)
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  5. Univ. of Science and Technology of China, Anhui (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1321965
Alternate Identifier(s):
OSTI ID: 1397517
Report Number(s):
IS-J-9027
Journal ID: ISSN 0167-577X; PII: S0167577X16311399
Grant/Contract Number:  
No. 11274288; 2011CB932801; 2012CB933702; AC02-07CH11358; AC02–07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Materials Letters
Additional Journal Information:
Journal Name: Materials Letters; Journal ID: ISSN 0167-577X
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solid-liquid interfaces; structural ordering; molecular dynamics simulations; Al-Sm

Citation Formats

Sun, Yang, Zhang, Feng, Ye, Zhuo, Ding, Zejun, Mendelev, Mikhail I., Kramer, Matthew J., Wang, Cai -Zhuang, and Ho, Kai -Ming. Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study. United States: N. p., 2016. Web. https://doi.org/10.1016/j.matlet.2016.07.046.
Sun, Yang, Zhang, Feng, Ye, Zhuo, Ding, Zejun, Mendelev, Mikhail I., Kramer, Matthew J., Wang, Cai -Zhuang, & Ho, Kai -Ming. Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study. United States. https://doi.org/10.1016/j.matlet.2016.07.046
Sun, Yang, Zhang, Feng, Ye, Zhuo, Ding, Zejun, Mendelev, Mikhail I., Kramer, Matthew J., Wang, Cai -Zhuang, and Ho, Kai -Ming. Tue . "Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study". United States. https://doi.org/10.1016/j.matlet.2016.07.046. https://www.osti.gov/servlets/purl/1321965.
@article{osti_1321965,
title = {Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study},
author = {Sun, Yang and Zhang, Feng and Ye, Zhuo and Ding, Zejun and Mendelev, Mikhail I. and Kramer, Matthew J. and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact with f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.},
doi = {10.1016/j.matlet.2016.07.046},
journal = {Materials Letters},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}

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