‘Crystal Genes’ in Metallic Liquids and Glasses

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

doi:10.1038/srep23734

‘Crystal Genes’ in Metallic Liquids and Glasses

Journal Article · Thu Mar 31 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep23734· OSTI ID:1253758

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

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

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: 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

Grant/Contract Number:: AC02-07CH11358; AC02-06CH11357

OSTI ID:: 1253758

Report Number(s):: IS-J--8956; srep23734

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Local Order of Liquid and Supercooled Zirconium by Ab Initio Molecular Dynamics Jakse, Noël; Pasturel, Alain Physical Review Letters, Vol. 91, Issue 19 https://doi.org/10.1103/PhysRevLett.91.195501	journal	November 2003
Icosahedral Short-Range Order in Amorphous Alloys Luo, W. K.; Sheng, H. W.; Alamgir, F. M. Physical Review Letters, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevLett.92.145502	journal	April 2004
Signature of nearly icosahedral structures in liquid and supercooled liquid copper Ganesh, P.; Widom, M. Physical Review B, Vol. 74, Issue 13 https://doi.org/10.1103/physrevb.74.134205	journal	October 2006
Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys Cheng, Y. Q.; Sheng, H. W.; Ma, E. Physical Review B, Vol. 78, Issue 1 https://doi.org/10.1103/physrevb.78.014207	journal	July 2008
Local order and dynamic properties of liquid and undercooled Cu x Zr 1 − x alloys by ab initio molecular dynamics Jakse, N.; Pasturel, A. Physical Review B, Vol. 78, Issue 21 https://doi.org/10.1103/physrevb.78.214204	journal	December 2008
Atomistic cluster alignment method for local order mining in liquids and glasses Fang, X. W.; Wang, C. Z.; Yao, Y. X. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/physrevb.82.184204	journal	November 2010
Structural and dynamic origin of the boson peak in a Cu-Zr metallic glass Jakse, N.; Nassour, A.; Pasturel, A. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/physrevb.85.174201	journal	May 2012
Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses Soklaski, Ryan; Nussinov, Zohar; Markow, Zachary Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/physrevb.87.184203	journal	May 2013
sp 3 -hybridized framework structure of group-14 elements discovered by genetic algorithm Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai-Zhuang Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/physrevb.89.184112	journal	May 2014
Icosahedral superclusters in Cu 64 Zr 36 metallic glass Zemp, J.; Celino, M.; Schönfeld, B. Physical Review B, Vol. 90, Issue 14 https://doi.org/10.1103/physrevb.90.144108	journal	October 2014
Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass Zhang, Y.; Zhang, F.; Wang, C. Z. Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/physrevb.91.064105	journal	February 2015
Metallic Phase with Long-Range Orientational Order and No Translational Symmetry Shechtman, D.; Blech, I.; Gratias, D. Physical Review Letters, Vol. 53, Issue 20, p. 1951-1953 https://doi.org/10.1103/physrevlett.53.1951	journal	November 1984
Molecular Geometry Optimization with a Genetic Algorithm Deaven, D. M.; Ho, K. M. Physical Review Letters, Vol. 75, Issue 2 https://doi.org/10.1103/physrevlett.75.288	journal	July 1995
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Thermodynamic signature of growing amorphous order in glass-forming liquids Biroli, G.; Bouchaud, J. -P.; Cavagna, A. arXiv https://doi.org/10.48550/arxiv.0805.4427	text	January 2008
Connectivity of the Icosahedral Network and a Dramatically Growing Static Length Scale in Cu-Zr Binary Metallic Glasses Soklaski, Ryan; Nussinov, Zohar; Markow, Zachary arXiv https://doi.org/10.48550/arxiv.1302.1895	text	January 2013
Signature of nearly icosahedral structures in liquid and supercooled liquid Copper Ganesh, P.; Widom, M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0602239	text	January 2006

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