DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: ‘Crystal Genes’ in Metallic Liquids and Glasses

Abstract

We analyze the underlying structural order that transcends liquid, glass and crystalline states in metallic systems. A genetic algorithm is applied to search for the most common energetically favorable packing motifs in crystalline structures. These motifs are in turn compared to the observed packing motifs in the actual liquid or glass structures using a cluster-alignment method. Using this method, we have revealed the nature of the short-range order in Cu64Zr36 glasses. More importantly, we identified a novel structural order in the Al90Sm10 system. In addition, our approach brings new insight into understanding the origin of vitrification and describing mesoscopic order-disorder transitions in condensed matter systems.

Authors:
 [1];  [2];  [2];  [2];  [1];  [3];  [4];  [2];  [2];  [2];  [5]
  1. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale and Dept. of Physics; Ames Lab., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States)
  3. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale and Dept. of Physics
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics
  5. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale, Dept. of Physics and International Center for Quantum Design of Functional Materials (ICQD), and Synergetic Innovation Center of Quantum Information and Quantum Physics; Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); National Basic Research Program of China
OSTI Identifier:
1253758
Report Number(s):
IS-J-8956
Journal ID: ISSN 2045-2322; srep23734
Grant/Contract Number:  
AC02-07CH11358; AC02-06CH11357; 11274288; 11574289; 2012CB933702
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; materials science; structure of solids and liquids

Citation Formats

Sun, Yang, Zhang, Feng, Ye, Zhuo, Zhang, Yue, Fang, Xiaowei, Ding, Zejun, Wang, Cai-Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., and Ho, Kai-Ming. ‘Crystal Genes’ in Metallic Liquids and Glasses. United States: N. p., 2016. Web. doi:10.1038/srep23734.
Sun, Yang, Zhang, Feng, Ye, Zhuo, Zhang, Yue, Fang, Xiaowei, Ding, Zejun, Wang, Cai-Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., & Ho, Kai-Ming. ‘Crystal Genes’ in Metallic Liquids and Glasses. United States. https://doi.org/10.1038/srep23734
Sun, Yang, Zhang, Feng, Ye, Zhuo, Zhang, Yue, Fang, Xiaowei, Ding, Zejun, Wang, Cai-Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., and Ho, Kai-Ming. Thu . "‘Crystal Genes’ in Metallic Liquids and Glasses". United States. https://doi.org/10.1038/srep23734. https://www.osti.gov/servlets/purl/1253758.
@article{osti_1253758,
title = {‘Crystal Genes’ in Metallic Liquids and Glasses},
author = {Sun, Yang and Zhang, Feng and Ye, Zhuo and Zhang, Yue and Fang, Xiaowei and Ding, Zejun and Wang, Cai-Zhuang and Mendelev, Mikhail I. and Ott, Ryan T. and Kramer, Matthew J. and Ho, Kai-Ming},
abstractNote = {We analyze the underlying structural order that transcends liquid, glass and crystalline states in metallic systems. A genetic algorithm is applied to search for the most common energetically favorable packing motifs in crystalline structures. These motifs are in turn compared to the observed packing motifs in the actual liquid or glass structures using a cluster-alignment method. Using this method, we have revealed the nature of the short-range order in Cu64Zr36 glasses. More importantly, we identified a novel structural order in the Al90Sm10 system. In addition, our approach brings new insight into understanding the origin of vitrification and describing mesoscopic order-disorder transitions in condensed matter systems.},
doi = {10.1038/srep23734},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Thu Mar 31 00:00:00 EDT 2016},
month = {Thu Mar 31 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 43 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014


Metallic Phase with Long-Range Orientational Order and No Translational Symmetry
journal, November 1984


Pair correlation functions and structural building schemes in amorphous alloys
journal, September 2006

  • Luo, W. K.; Sheng, H. W.; Ma, E.
  • Applied Physics Letters, Vol. 89, Issue 13
  • DOI: 10.1063/1.2356473

Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014


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

  • Honeycutt, J. Dana.; Andersen, Hans C.
  • The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963
  • DOI: 10.1021/j100303a014

A geometric model for atomic configurations in amorphous Al alloys
journal, May 2003


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


Icosahedral Ordering in the Lennard-Jones Liquid and Glass
journal, May 1988


sp 3 -hybridized framework structure of group-14 elements discovered by genetic algorithm
journal, May 2014


Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
journal, September 2007

  • Coslovich, D.; Pastore, G.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2773716

Thermodynamic signature of growing amorphous order in glass-forming liquids
journal, August 2008

  • Biroli, G.; Bouchaud, J. -P.; Cavagna, A.
  • Nature Physics, Vol. 4, Issue 10
  • DOI: 10.1038/nphys1050

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

  • Sheng, H. W.; Luo, W. K.; Alamgir, F. M.
  • Nature, Vol. 439, Issue 7075
  • DOI: 10.1038/nature04421

A simple empirical N -body potential for transition metals
journal, July 1984


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


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


A Structural Model for Metallic Glasses
journal, August 2004


High-resolution X-ray luminescence extension imaging
journal, February 2021


Statistical composition-structure-property correlation and glass-forming ability based on the full icosahedra in Cu–Zr metallic glasses
journal, February 2010

  • Sha, Z. D.; Feng, Y. P.; Li, Y.
  • Applied Physics Letters, Vol. 96, Issue 6
  • DOI: 10.1063/1.3310278

Structure of liquid Al and Al 67 Mg 33 alloy: comparison between experiment and simulation
journal, May 2014


Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems
journal, December 1998


Discovery of a metastable Al20Sm4 phase
journal, March 2015

  • Ye, Z.; Zhang, F.; Sun, Y.
  • Applied Physics Letters, Vol. 106, Issue 10
  • DOI: 10.1063/1.4914399

A new structural model for transition metal–metalloid glasses
journal, November 1978


An adaptive genetic algorithm for crystal structure prediction
journal, December 2013


Initial crystallization in a nanostructured Al–Sm rare earth alloy
journal, June 2010


Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods
journal, January 2004


Al-Sm (Aluminum-Samarium)
journal, March 2012


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


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


A structural model for metallic glasses
journal, September 2004


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Mapping the Protein Universe
journal, August 1996


Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts
journal, July 2002


Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass
journal, February 2015


Matching Glass-Forming Ability with the Density of the Amorphous Phase
journal, December 2008


Phase selection in Al–TM–RE alloys: nanocrystalline Al versus intermetallics
journal, May 2001


Direct observation of local atomic order in a metallic glass
journal, November 2010

  • Hirata, Akihiko; Guan, Pengfei; Fujita, Takeshi
  • Nature Materials, Vol. 10, Issue 1
  • DOI: 10.1038/nmat2897

Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995


Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass
journal, May 2012


The rapid solidification processing of materials: science, principles, technology, advances, and applications
journal, December 2009

  • Lavernia, Enrique J.; Srivatsan, T. S.
  • Journal of Materials Science, Vol. 45, Issue 2, p. 287-325
  • DOI: 10.1007/s10853-009-3995-5

Metallic Liquids and Glasses: Atomic Order and Global Packing
journal, October 2010


Local Order of Liquid and Supercooled Zirconium by Ab Initio Molecular Dynamics
journal, November 2003


Binary Cu–Zr Bulk Metallic Glasses
journal, May 2004


Direct observation of a local structural mechanism for dynamic arrest
journal, June 2008

  • Patrick Royall, C.; Williams, Stephen R.; Ohtsuka, Takehiro
  • Nature Materials, Vol. 7, Issue 7
  • DOI: 10.1038/nmat2219

Networked interpenetrating connections of icosahedra: Effects on shear transformations in metallic glass
journal, January 2011


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

  • Wang, X. D.; Yin, S.; Cao, Q. P.
  • Applied Physics Letters, Vol. 92, Issue 1
  • DOI: 10.1063/1.2828694

Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses
journal, May 2013


Atomic-level structure and structure–property relationship in metallic glasses
journal, May 2011


Icosahedral superclusters in Cu 64 Zr 36 metallic glass
journal, October 2014


Glass forming ability and short-range order in a binary bulk metallic glass by ab initio molecular dynamics
journal, September 2008

  • Jakse, N.; Pasturel, A.
  • Applied Physics Letters, Vol. 93, Issue 11
  • DOI: 10.1063/1.2976428

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


Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy
journal, March 2010


Al-Sm (Aluminum-Samarium)
journal, February 2008


Thermodynamic signature of growing amorphous order in glass-forming liquids
text, January 2008


Al-Sm (Aluminum-Samarium)
journal, March 2012


Thermodynamic signature of growing amorphous order in glass-forming liquids
journal, August 2008

  • Biroli, G.; Bouchaud, J. -P.; Cavagna, A.
  • Nature Physics, Vol. 4, Issue 10
  • DOI: 10.1038/nphys1050

Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
journal, September 2007

  • Coslovich, D.; Pastore, G.
  • The Journal of Chemical Physics, Vol. 127, Issue 12
  • DOI: 10.1063/1.2773716

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

  • Wang, X. D.; Yin, S.; Cao, Q. P.
  • Applied Physics Letters, Vol. 92, Issue 1
  • DOI: 10.1063/1.2828694

Glass forming ability and short-range order in a binary bulk metallic glass by ab initio molecular dynamics
journal, September 2008

  • Jakse, N.; Pasturel, A.
  • Applied Physics Letters, Vol. 93, Issue 11
  • DOI: 10.1063/1.2976428

Statistical composition-structure-property correlation and glass-forming ability based on the full icosahedra in Cu–Zr metallic glasses
journal, February 2010

  • Sha, Z. D.; Feng, Y. P.; Li, Y.
  • Applied Physics Letters, Vol. 96, Issue 6
  • DOI: 10.1063/1.3310278

Discovery of a metastable Al20Sm4 phase
journal, March 2015

  • Ye, Z.; Zhang, F.; Sun, Y.
  • Applied Physics Letters, Vol. 106, Issue 10
  • DOI: 10.1063/1.4914399

Geometry of Slow Structural Fluctuations in a Supercooled Binary Alloy
journal, March 2010


Metallic Liquids and Glasses: Atomic Order and Global Packing
journal, October 2010


Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014


Icosahedral Ordering in the Lennard-Jones Liquid and Glass
journal, May 1988


Matching Glass-Forming Ability with the Density of the Amorphous Phase
journal, December 2008


Mapping the Protein Universe
journal, August 1996


Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods
journal, January 2004


Works referencing / citing this record:

Nucleation instability in supercooled Cu–Zr–Al glass-forming liquids
journal, October 2018

  • Ryltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.
  • The Journal of Chemical Physics, Vol. 149, Issue 16
  • DOI: 10.1063/1.5054631

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


Cooling rate dependence of simulated Cu 64.5 Zr 35.5 metallic glass structure
journal, July 2016

  • Ryltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.
  • The Journal of Chemical Physics, Vol. 145, Issue 3
  • DOI: 10.1063/1.4958631

Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys
journal, April 2019


Structural hierarchy as a key to complex phase selection in Al-Sm
journal, October 2017


Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds
journal, November 2019


A scheme for the generation of Fe–P networks to search for low-energy LiFePO 4 crystal structures
journal, January 2017

  • Lv, Xiaobao; Zhao, Xin; Wu, Shunqing
  • Journal of Materials Chemistry A, Vol. 5, Issue 28
  • DOI: 10.1039/c7ta02532g

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass
journal, January 2018

  • Wen, Tongqi; Sun, Yang; Ye, Beilin
  • Journal of Applied Physics, Vol. 123, Issue 4
  • DOI: 10.1063/1.5019681

Assessing the utility of structure in amorphous materials
journal, March 2019

  • Wei, Dan; Yang, Jie; Jiang, Min-Qiang
  • The Journal of Chemical Physics, Vol. 150, Issue 11
  • DOI: 10.1063/1.5064531

A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases
journal, January 2018


Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys
journal, December 2019

  • Mendelev, M. I.; Sun, Y.; Zhang, F.
  • The Journal of Chemical Physics, Vol. 151, Issue 21
  • DOI: 10.1063/1.5131500

Cooling rate dependence of simulated ${\rm Cu_{64.5}Zr_{35.5}}$ metallic glass structure
text, January 2016


Nucleation instability in super-cooled Cu-Zr-Al glass-forming liquids
text, January 2018