Spatially resolved distribution function and the medium-range order in metallic liquid and glass

Fang, Xiaowei; Wang, Cai-Zhuang; Hao, Shaogang; Kramer, Matthew J.; Yao, Yongxin; Mendelev, Mikhail I.; Ding, Z. J.; Napolitano, Ralph E.; Ho, Kai-Ming

doi:10.1038/srep00194

Title: Spatially resolved distribution function and the medium-range order in metallic liquid and glass

Abstract

The structural description of disordered systems has been a longstanding challenge in physical science. We propose an atomic cluster alignment method to reveal the development of three-dimensional topological ordering in a metallic liquid as it undercools to form a glass. By analyzing molecular dynamic (MD) simulation trajectories of a Cu_64.5Zr_35.5 alloy, we show that medium-range order (MRO) develops in the liquid as it approaches the glass transition. Specifically, around Cu sites, we observe 'Bergman triacontahedron' packing (icosahedron, dodecahedron and icosahedron) that extends out to the fourth shell, forming an interpenetrating backbone network in the glass. The discovery of Bergman-type MRO from our order-mining technique provides unique insights into the topological ordering near the glass transition and the relationship between metallic glasses and quasicrystals.

Authors:

Fang, Xiaowei ^[1]; Wang, Cai-Zhuang ^[2]; Hao, Shaogang ^[2]; Kramer, Matthew J. ^[2]; Yao, Yongxin ^[2]; Mendelev, Mikhail I. ^[2]; Ding, Z. J. ^[3]; Napolitano, Ralph E. ^[2]; Ho, Kai-Ming ^[2]

Ames Lab., and Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale; Univ. of Science and Technology of China, Hefei (China). Dept. of Physics
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale; Univ. of Science and Technology of China, Hefei (China). Dept. of Physics

Publication Date:: Fri Dec 23 00:00:00 EST 2011

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1033597

Report Number(s):: IS-J-7648
Journal ID: ISSN 2045-2322; TRN: US1200586

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALIGNMENT; ATOMIC CLUSTERS; COPPER ALLOYS; DISTRIBUTION FUNCTIONS; GLASS; LIQUID METALS; METALLIC GLASSES; MOLECULAR DYNAMICS METHOD; ORDER PARAMETERS; SIMULATION; TRAJECTORIES; ZIRCONIUM ALLOYS

Citation Formats


                    Fang, Xiaowei, Wang, Cai-Zhuang, Hao, Shaogang, Kramer, Matthew J., Yao, Yongxin, Mendelev, Mikhail I., Ding, Z. J., Napolitano, Ralph E., and Ho, Kai-Ming. Spatially resolved distribution function and the medium-range order in metallic liquid and glass.  United States: N. p., 2011. 
Web.  doi:10.1038/srep00194.

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                    Fang, Xiaowei, Wang, Cai-Zhuang, Hao, Shaogang, Kramer, Matthew J., Yao, Yongxin, Mendelev, Mikhail I., Ding, Z. J., Napolitano, Ralph E., & Ho, Kai-Ming. Spatially resolved distribution function and the medium-range order in metallic liquid and glass.  United States.  https://doi.org/10.1038/srep00194

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                    Fang, Xiaowei, Wang, Cai-Zhuang, Hao, Shaogang, Kramer, Matthew J., Yao, Yongxin, Mendelev, Mikhail I., Ding, Z. J., Napolitano, Ralph E., and Ho, Kai-Ming. Fri .  
"Spatially resolved distribution function and the medium-range order in metallic liquid and glass".  United States.  https://doi.org/10.1038/srep00194.  https://www.osti.gov/servlets/purl/1033597.

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@article{osti_1033597,

  title        = {Spatially resolved distribution function and the medium-range order in metallic liquid and glass},

  author       = {Fang, Xiaowei and Wang, Cai-Zhuang and Hao, Shaogang and Kramer, Matthew J. and Yao, Yongxin and Mendelev, Mikhail I. and Ding, Z. J. and Napolitano, Ralph E. and Ho, Kai-Ming},

  abstractNote = {The structural description of disordered systems has been a longstanding challenge in physical science. We propose an atomic cluster alignment method to reveal the development of three-dimensional topological ordering in a metallic liquid as it undercools to form a glass. By analyzing molecular dynamic (MD) simulation trajectories of a Cu64.5Zr35.5 alloy, we show that medium-range order (MRO) develops in the liquid as it approaches the glass transition. Specifically, around Cu sites, we observe 'Bergman triacontahedron' packing (icosahedron, dodecahedron and icosahedron) that extends out to the fourth shell, forming an interpenetrating backbone network in the glass. The discovery of Bergman-type MRO from our order-mining technique provides unique insights into the topological ordering near the glass transition and the relationship between metallic glasses and quasicrystals.},

  doi          = {10.1038/srep00194},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 1,

  place        = {United States},

  year         = {Fri Dec 23 00:00:00 EST 2011},

  month        = {Fri Dec 23 00:00:00 EST 2011}

}

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Works referencing / citing this record:

Two-way tuning of structural order in metallic glasses
journal, January 2020

Lou, Hongbo; Zeng, Zhidan; Zhang, Fei
Nature Communications, Vol. 11, Issue 1
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Local structure order in Pd78Cu6Si16 liquid
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Yue, G. Q.; Zhang, Y.; Sun, Y.
Scientific Reports, Vol. 5, Issue 1
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Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids
journal, November 2015

Ding, Jun; Ma, Evan; Asta, Mark
Scientific Reports, Vol. 5, Issue 1
DOI: 10.1038/srep17429

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Title: Spatially resolved distribution function and the medium-range order in metallic liquid and glass

Abstract

Citation Formats

Finding order in disorder journal, October 2004

Variable Coherence Microscopy: a Rich Source of Structural Information from Disordered Materials journal, March 1996

Direct observation of icosahedral cluster in Zr70Pd30 binary glassy alloy journal, July 2001

Atomic packing and short-to-medium-range order in metallic glasses journal, January 2006

A structural model for metallic glasses journal, September 2004

Structural heterogeneity and medium-range order in Zr x Cu 100 − x metallic glasses journal, November 2009

Short- and medium-range order in a Zr 73 Pt 27 glass: Experimental and simulation studies journal, November 2008

Medium-range structural order in covalent amorphous solids journal, December 1991

Icosahedral Short-Range Order in Amorphous Alloys journal, April 2004

Evidence of icosahedral short-range order in Zr70Cu30 and Zr70Cu29Pd1 metallic glasses journal, November 2003

Short-range and medium-range order in liquid and amorphous Al90Fe5Ce5 alloys journal, February 2000

Bond-orientational order in liquids and glasses journal, July 1983

Molecular dynamics study of melting and freezing of small Lennard-Jones clusters journal, September 1987

Signature of nearly icosahedral structures in liquid and supercooled liquid copper journal, October 2006

Modelling the structures of amorphous metals and alloys journal, March 1977

Atomic structure of binary Cu[sub 64.5]Zr[sub 35.5] bulk metallic glass journal, January 2008

Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys journal, July 2008

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys journal, April 2009

Atomistic cluster alignment method for local order mining in liquids and glasses journal, November 2010

Study of amorphous alloy structures with medium range atomic ordering journal, February 1998

Evidence of icosahedral short-range order in Zr70Cu30 and Zr70Cu29Pd1 metallic glasses journal, November 2003

Two-way tuning of structural order in metallic glasses journal, January 2020

Local structure order in Pd78Cu6Si16 liquid journal, February 2015

Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids journal, November 2015

Finding order in disorder
journal, October 2004

Variable Coherence Microscopy: a Rich Source of Structural Information from Disordered Materials
journal, March 1996

Direct observation of icosahedral cluster in Zr70Pd30 binary glassy alloy
journal, July 2001

Atomic packing and short-to-medium-range order in metallic glasses
journal, January 2006

A structural model for metallic glasses
journal, September 2004

Structural heterogeneity and medium-range order in ${Zr}_{x} {Cu}_{100 - x}$ metallic glasses
journal, November 2009

Short- and medium-range order in a ${Zr}_{73} {Pt}_{27}$ glass: Experimental and simulation studies
journal, November 2008

Medium-range structural order in covalent amorphous solids
journal, December 1991

Icosahedral Short-Range Order in Amorphous Alloys
journal, April 2004

Evidence of icosahedral short-range order in Zr70Cu30 and Zr70Cu29Pd1 metallic glasses
journal, November 2003

Short-range and medium-range order in liquid and amorphous Al90Fe5Ce5 alloys
journal, February 2000

Bond-orientational order in liquids and glasses
journal, July 1983

Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
journal, September 1987

Signature of nearly icosahedral structures in liquid and supercooled liquid copper
journal, October 2006

Modelling the structures of amorphous metals and alloys
journal, March 1977

Atomic structure of binary Cu[sub 64.5]Zr[sub 35.5] bulk metallic glass
journal, January 2008

Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys
journal, July 2008

Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
journal, April 2009

Atomistic cluster alignment method for local order mining in liquids and glasses
journal, November 2010

Study of amorphous alloy structures with medium range atomic ordering
journal, February 1998

Evidence of icosahedral short-range order in Zr70Cu30 and Zr70Cu29Pd1 metallic glasses
journal, November 2003

Two-way tuning of structural order in metallic glasses
journal, January 2020

Local structure order in Pd78Cu6Si16 liquid
journal, February 2015

Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids
journal, November 2015