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:
-
- 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)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), 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. doi: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}
}
Web of Science
Works referenced in this record:
Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010
- Mishin, Y.; Asta, M.; Li, Ju
- Acta Materialia, Vol. 58, Issue 4
Structural Order in Liquids Induced by Interfaces with Crystals
journal, August 2006
- Kaplan, Wayne D.; Kauffmann, Yaron
- Annual Review of Materials Research, Vol. 36, Issue 1
Simulation of the hard-sphere crystal–melt interface
journal, June 1998
- Davidchack, Ruslan L.; Laird, Brian B.
- The Journal of Chemical Physics, Vol. 108, Issue 22
Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations
journal, October 2008
- Amini, Majeed; Laird, Brian B.
- Physical Review B, Vol. 78, Issue 14
Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys
journal, April 2006
- Becker, C. A.; Asta, M.; Hoyt, J. J.
- The Journal of Chemical Physics, Vol. 124, Issue 16
Atomistic Underpinnings for Orientation Selection in Alloy Dendritic Growth
journal, March 2007
- Becker, C. A.; Olmsted, D.; Asta, M.
- Physical Review Letters, Vol. 98, Issue 12
Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg
journal, January 2006
- Sun, D. Y.; Mendelev, M. I.; Becker, C. A.
- Physical Review B, Vol. 73, Issue 2
Direct observation of order in the liquid at a solid–liquid interface by high-resolution transmission electron microscopy
journal, September 1996
- How, James M.
- Philosophical Magazine A, Vol. 74, Issue 3
Observation of a Liquid Phase with an Orthorhombic Orientational Order
journal, February 2006
- Kaminski, D.; Poodt, P.; Aret, E.
- Physical Review Letters, Vol. 96, Issue 5
Ordered Liquid Aluminum at the Interface with Sapphire
journal, October 2005
- Oh, S. H.
- Science, Vol. 310, Issue 5748
Substrate-enhanced supercooling in AuSi eutectic droplets
journal, April 2010
- Schülli, T. U.; Daudin, R.; Renaud, G.
- Nature, Vol. 464, Issue 7292
Ordering in a Fluid Inert Gas Confined by Flat Surfaces
journal, March 2002
- Donnelly, S. E.
- Science, Vol. 296, Issue 5567
Observation of five-fold local symmetry in liquid lead
journal, December 2000
- Reichert, H.; Klein, O.; Dosch, H.
- Nature, Vol. 408, Issue 6814
In situ high resolution electron microscopy/electron energy loss spectroscopy observation of wetting of a Si surface by molten Al
journal, July 2001
- Tsukimoto, S.; Arai, S.; Konno, M.
- Journal of Microscopy, Vol. 203, Issue 1
A structural model for the solid-liquid interface in monatomic systems
journal, June 1975
- Spaepen, Frans
- Acta Metallurgica, Vol. 23, Issue 6
The fcc (111) and (100) crystal–melt interfaces: A comparison by molecular dynamics simulation
journal, April 1981
- Broughton, J. Q.; Bonissent, A.; Abraham, F. F.
- The Journal of Chemical Physics, Vol. 74, Issue 7
Density-functional theory of the solid-liquid interface
journal, September 1987
- Curtin, W. A.
- Physical Review Letters, Vol. 59, Issue 11
Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation
journal, October 2000
- Jesson, Ben J.; Madden, Paul A.
- The Journal of Chemical Physics, Vol. 113, Issue 14
Layering of a liquid metal in contact with a hard wall
journal, November 1997
- Huisman, Willem Jan; Peters, Joost F.; Zwanenburg, Michel J.
- Nature, Vol. 390, Issue 6658
Anomalously slow crystal growth of the glass-forming alloy CuZr
journal, April 2013
- Tang, Chunguang; Harrowell, Peter
- Nature Materials, Vol. 12, Issue 6
Atomistic characterization of the chemically heterogeneous Al–Pb solid–liquid interface
journal, July 2012
- Yang, Yang; Olmsted, David L.; Asta, Mark
- Acta Materialia, Vol. 60, Issue 12
Local Atomic Order in the Melt and Solid-Liquid Interface Effect on the Growth Kinetics in a Metallic Alloy Model
journal, February 2013
- Guerdane, M.; Teichler, H.; Nestler, B.
- Physical Review Letters, Vol. 110, Issue 8
Crystallization behavior in a highly driven marginal glass forming alloy
journal, May 2008
- Kalay, Y. E.; Chumbley, L. S.; Anderson, I. E.
- Journal of Non-Crystalline Solids, Vol. 354, Issue 26
Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy
journal, April 2015
- Mendelev, M. I.; Zhang, F.; Ye, Z.
- Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
The Stability of Al11Sm3 (Al4Sm) Phases in the Al-Sm Binary System
journal, June 2007
- Zhou, S. H.; Napolitano, R. E.
- Metallurgical and Materials Transactions A, Vol. 38, Issue 6
Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010
- Mishin, Y.; Asta, M.; Li, Ju
- Acta Materialia, Vol. 58, Issue 4
Observation of five-fold local symmetry in liquid lead
journal, December 2000
- Reichert, H.; Klein, O.; Dosch, H.
- Nature, Vol. 408, Issue 6814
Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation
journal, October 2000
- Jesson, Ben J.; Madden, Paul A.
- The Journal of Chemical Physics, Vol. 113, Issue 14
Weighted-density approximation for general nonuniform fluid mixtures
journal, September 1999
- Davidchack, Ruslan L.; Laird, Brian B.
- Physical Review E, Vol. 60, Issue 3
Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface
journal, September 2008
- Buta, Dorel; Asta, Mark; Hoyt, Jeffrey J.
- Physical Review E, Vol. 78, Issue 3
Ordering in a Fluid Inert Gas Confined by Flat Surfaces
journal, March 2002
- Donnelly, S. E.
- Science, Vol. 296, Issue 5567
Works referencing / citing this record:
Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
journal, February 2020
- Wang, Lei; Hoyt, Jeffrey J.; Wang, Nan
- Nature Communications, Vol. 11, Issue 1
Microstructure evolution during near- annealing and its effect on shear banding in model alloys
journal, December 2019
- Yang, Meng-Hao; Cai, Bei; Sun, Yang
- Physical Review Materials, Vol. 3, Issue 12
Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
preprint, January 2018
- Wang, Lei; Hoyt, Jeff; Wang, Nan
- arXiv
Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
journal, February 2020
- Wang, Lei; Hoyt, Jeffrey J.; Wang, Nan
- Nature Communications, Vol. 11, Issue 1