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

Sun, Yang; Zhang, Feng; Ye, Zhuo; Ding, Zejun; Mendelev, Mikhail I.; Kramer, Matthew J.; Wang, Cai -Zhuang; Ho, Kai -Ming

doi:10.1016/j.matlet.2016.07.046

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

Journal Article · Tue Jul 12 00:00:00 EDT 2016 · Materials Letters

DOI:https://doi.org/10.1016/j.matlet.2016.07.046· OSTI ID:1321965

Sun, Yang ^[1]; Zhang, Feng ^[2]; Ye, Zhuo ^[2]; Ding, Zejun ^[3]; Mendelev, Mikhail I. ^[2]; Kramer, Matthew J. ^[2]; Wang, Cai -Zhuang ^[4]; Ho, Kai -Ming ^[5]

Univ. of Science and Technology of China, Anhui (China); Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States)
Univ. of Science and Technology of China, Anhui (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Univ. of Science and Technology of China, Anhui (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: No. 11274288; 2011CB932801; 2012CB933702; AC02-07CH11358; AC02–07CH11358

OSTI ID:: 1321965

Alternate ID(s):: OSTI ID: 1397517

Report Number(s):: IS-J-9027; PII: S0167577X16311399

Journal Information:: Materials Letters, Journal Name: Materials Letters; ISSN 0167-577X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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