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

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:

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)

Publication Date:: 2016-07-12

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.

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                    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

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                    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.

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@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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Observation of five-fold local symmetry in liquid lead
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Works referencing / citing this record:

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
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Wang, Lei; Hoyt, Jeffrey J.; Wang, Nan
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Microstructure evolution during near- $T_{g}$ annealing and its effect on shear banding in model alloys
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Title: Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

Abstract

Citation Formats

Atomistic modeling of interfaces and their impact on microstructure and properties journal, February 2010

Structural Order in Liquids Induced by Interfaces with Crystals journal, August 2006

Simulation of the hard-sphere crystal–melt interface journal, June 1998

Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations journal, October 2008

Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys journal, April 2006

Atomistic Underpinnings for Orientation Selection in Alloy Dendritic Growth journal, March 2007

Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg journal, January 2006

Direct observation of order in the liquid at a solid–liquid interface by high-resolution transmission electron microscopy journal, September 1996

Observation of a Liquid Phase with an Orthorhombic Orientational Order journal, February 2006

Ordered Liquid Aluminum at the Interface with Sapphire journal, October 2005

Substrate-enhanced supercooling in AuSi eutectic droplets journal, April 2010

Ordering in a Fluid Inert Gas Confined by Flat Surfaces journal, March 2002

Observation of five-fold local symmetry in liquid lead journal, December 2000

In situ high resolution electron microscopy/electron energy loss spectroscopy observation of wetting of a Si surface by molten Al journal, July 2001

A structural model for the solid-liquid interface in monatomic systems journal, June 1975

The fcc (111) and (100) crystal–melt interfaces: A comparison by molecular dynamics simulation journal, April 1981

Density-functional theory of the solid-liquid interface journal, September 1987

Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation journal, October 2000

Layering of a liquid metal in contact with a hard wall journal, November 1997

Anomalously slow crystal growth of the glass-forming alloy CuZr journal, April 2013

Atomistic characterization of the chemically heterogeneous Al–Pb solid–liquid interface journal, July 2012

Local Atomic Order in the Melt and Solid-Liquid Interface Effect on the Growth Kinetics in a Metallic Alloy Model journal, February 2013

Supercool order journal, January 2006

Crystallization behavior in a highly driven marginal glass forming alloy journal, May 2008

Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy journal, April 2015

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

The Stability of Al11Sm3 (Al4Sm) Phases in the Al-Sm Binary System journal, June 2007

Atomistic modeling of interfaces and their impact on microstructure and properties journal, February 2010

Observation of five-fold local symmetry in liquid lead journal, December 2000

Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation journal, October 2000

Weighted-density approximation for general nonuniform fluid mixtures journal, September 1999

Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface journal, September 2008

Ordering in a Fluid Inert Gas Confined by Flat Surfaces journal, March 2002

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid journal, February 2020

Microstructure evolution during near- T g annealing and its effect on shear banding in model alloys journal, December 2019

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid preprint, January 2018

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid journal, February 2020

Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010

Structural Order in Liquids Induced by Interfaces with Crystals
journal, August 2006

Simulation of the hard-sphere crystal–melt interface
journal, June 1998

Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations
journal, October 2008

Equilibrium adsorption at crystal-melt interfaces in Lennard-Jones alloys
journal, April 2006

Atomistic Underpinnings for Orientation Selection in Alloy Dendritic Growth
journal, March 2007

Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg
journal, January 2006

Direct observation of order in the liquid at a solid–liquid interface by high-resolution transmission electron microscopy
journal, September 1996

Observation of a Liquid Phase with an Orthorhombic Orientational Order
journal, February 2006

Ordered Liquid Aluminum at the Interface with Sapphire
journal, October 2005

Substrate-enhanced supercooling in AuSi eutectic droplets
journal, April 2010

Ordering in a Fluid Inert Gas Confined by Flat Surfaces
journal, March 2002

Observation of five-fold local symmetry in liquid lead
journal, December 2000

In situ high resolution electron microscopy/electron energy loss spectroscopy observation of wetting of a Si surface by molten Al
journal, July 2001

A structural model for the solid-liquid interface in monatomic systems
journal, June 1975

The fcc (111) and (100) crystal–melt interfaces: A comparison by molecular dynamics simulation
journal, April 1981

Density-functional theory of the solid-liquid interface
journal, September 1987

Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation
journal, October 2000

Layering of a liquid metal in contact with a hard wall
journal, November 1997

Anomalously slow crystal growth of the glass-forming alloy CuZr
journal, April 2013

Atomistic characterization of the chemically heterogeneous Al–Pb solid–liquid interface
journal, July 2012

Local Atomic Order in the Melt and Solid-Liquid Interface Effect on the Growth Kinetics in a Metallic Alloy Model
journal, February 2013

Supercool order
journal, January 2006

Crystallization behavior in a highly driven marginal glass forming alloy
journal, May 2008

Development of interatomic potentials appropriate for simulation of devitrification of Al ₉₀ Sm ₁₀ alloy
journal, April 2015

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

The Stability of Al11Sm3 (Al4Sm) Phases in the Al-Sm Binary System
journal, June 2007

Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010

Observation of five-fold local symmetry in liquid lead
journal, December 2000

Structure and dynamics at the aluminum solid–liquid interface: An ab initio simulation
journal, October 2000

Weighted-density approximation for general nonuniform fluid mixtures
journal, September 1999

Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface
journal, September 2008

Ordering in a Fluid Inert Gas Confined by Flat Surfaces
journal, March 2002

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
journal, February 2020

Microstructure evolution during near- $T_{g}$ annealing and its effect on shear banding in model alloys
journal, December 2019

Controlling solid-liquid interfacial energy anisotropy through the isotropic liquid
preprint, January 2018

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