Local structure order in Pd78Cu6Si16 liquid

Yue, G. Q.; Zhang, Y.; Sun, Y.; Shen, B.; Dong, F.; Wang, Z. Y.; Zhang, R. J.; Zheng, Y. X.; Kramer, M. J.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

doi:10.1038/srep08277

Title: Local structure order in Pd₇₈Cu₆Si₁₆ liquid

Journal Article · Thu Feb 05 00:00:00 EST 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep08277· OSTI ID:1178848

Yue, G. Q. ^[1]; Zhang, Y. ^[2]; Sun, Y. ^[2]; Shen, B. ^[3]; Dong, F. ^[3]; Wang, Z. Y. ^[3]; Zhang, R. J. ^[3]; Zheng, Y. X. ^[3]; Kramer, M. J. ^[2]; Wang, S. Y. ^[4]; Wang, C. Z. ^[2]; Ho, K. M. ^[2]; Chen, L. Y. ^[3]

Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering; Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy
Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy
Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering
Fudan Univ., Shanghai (China). Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Dept. of Optical Science and Engineering; Ames Lab., Ames, IA (United States). Iowa State Univ., Dept. of Physics and Astronomy; Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)

The short-range order (SRO) in Pd₇₈Cu₆Si₁₆ liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd₉Si₂ motif, namely the structure of which motif is similar to the structure of Pd-centered clusters in the Pd₉Si₂ crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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

OSTI ID:: 1178848

Alternate ID(s):: OSTI ID: 1188375

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 26 works

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References (33)

Structural Analysis of Pd-Cu-Si Metallic Glassy Alloy Thin Films with Varying Glass Transition Temperature Kajita, Susumu; Kohara, Shinji; Onodera, Yohei MATERIALS TRANSACTIONS, Vol. 52, Issue 7 https://doi.org/10.2320/matertrans.M2011023	journal	January 2011
Hydrogen sensing ability of Pd-based amorphous alloys Kajita, Susumu; Yamaura, Shin-ichi; Kimura, Hisamichi Sensors and Actuators B: Chemical, Vol. 150, Issue 1 https://doi.org/10.1016/j.snb.2010.07.003	journal	September 2010
Anomalous Viscoelastic Behavior of Metallic Glasses of Pd–Si‐Based Alloys Chen, H. S.; Goldstein, M. Journal of Applied Physics, Vol. 43, Issue 4 https://doi.org/10.1063/1.1661374	journal	April 1972
Ab initio simulations of geometrical frustration in supercooled liquid Fe and Fe-based metallic glass Ganesh, P.; Widom, M. Physical Review B, Vol. 77, Issue 1 https://doi.org/10.1103/PhysRevB.77.014205	journal	January 2008
Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al Shen, B.; Liu, C. Y.; Jia, Y. Journal of Non-Crystalline Solids, Vol. 383 https://doi.org/10.1016/j.jnoncrysol.2013.05.004	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Fragility, thermodynamic properties, and thermal stability of Pd-rich glass forming liquids Wilde, G.; Lu, I. R.; Willnecker, R. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.218	journal	July 2004
Thermodynamic properties of the Pd77.5Cu6Si16.5 undercooled liquid Fiore, Gianluca; Battezzati, Livio Journal of Alloys and Compounds, Vol. 483, Issue 1-2 https://doi.org/10.1016/j.jallcom.2008.07.170	journal	August 2009
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters Honeycutt, J. Dana.; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963 https://doi.org/10.1021/j100303a014	journal	September 1987
Bergman-type medium-range order in rapidly quenched Ag0.74Ge0.26 eutectic alloy studied by ab initio molecular dynamics simulation Ke, F. S.; Yue, G. Q.; Shen, B. Acta Materialia, Vol. 80 https://doi.org/10.1016/j.actamat.2014.06.049	journal	November 2014
Non-crystalline Structure in Solidified Gold–Silicon Alloys Klement, W.; Willens, R. H.; Duwez, Pol Nature, Vol. 187, Issue 4740 https://doi.org/10.1038/187869b0	journal	September 1960
Acoustic properties of amorphous SiO2 and PdSiCu, and of crystalline Ag, NbTi and Ta at very low temperatures Esquinazi, P.; K�nig, R.; Pobell, F. Zeitschrift f�r Physik B Condensed Matter, Vol. 87, Issue 3 https://doi.org/10.1007/BF01309284	journal	October 1992
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Activation volume of microscopic processes in amorphous Pd77.5Cu6.0Si16.5 due to stress and temperature Schwabe, Moritz; Küchemann, Stefan; Wagner, Hannes Journal of Non-Crystalline Solids, Vol. 357, Issue 2 https://doi.org/10.1016/j.jnoncrysol.2010.08.019	journal	January 2011
Modelling the structures of amorphous metals and alloys Finney, J. L. Nature, Vol. 266, Issue 5600 https://doi.org/10.1038/266309a0	journal	March 1977
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
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
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
Superductile bulk metallic glass Yao, K. F.; Ruan, F.; Yang, Y. Q. Applied Physics Letters, Vol. 88, Issue 12 https://doi.org/10.1063/1.2187516	journal	March 2006
A new structural model for amorphous transition metal silicides, borides, phosphides and carbides Gaskell, P. H. Journal of Non-Crystalline Solids, Vol. 32, Issue 1-3 https://doi.org/10.1016/0022-3093(79)90073-5	journal	February 1979
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Mechanical properties of Pd–Cu–Si bulk metallic glass Yao, Ke-Fu; Yang, Yi-Qiang; Chen, Na Intermetallics, Vol. 15, Issue 5-6 https://doi.org/10.1016/j.intermet.2007.03.005	journal	May 2007
The pdsi (palladiumsilicon) system Baxi, H. C.; Massalski, T. B. Journal of Phase Equilibria, Vol. 12, Issue 3 https://doi.org/10.1007/BF02649925	journal	June 1991
Role of chemical bonding in metallic glasses Chen, H. S.; Park, B. K. Acta Metallurgica, Vol. 21, Issue 4 https://doi.org/10.1016/0001-6160(73)90196-X	journal	April 1973
Calculation of the critical cooling rate for amorphous Pd _77.5 Si _16.5 Cu ₆ Steinberg, J.; Tyagi, S.; Lord, A. E. Applied Physics Letters, Vol. 38, Issue 11 https://doi.org/10.1063/1.92206	journal	June 1981
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Viscosity of eutectic Pd78Cu6Si16 measured by the oscillating drop technique in microgravity Egry, I.; Lohöfer, G.; Seyhan, I. Applied Physics Letters, Vol. 73, Issue 4 https://doi.org/10.1063/1.121900	journal	July 1998
Structural and dynamical properties of liquid ${Cu}_{80} {Si}_{20}$ alloy studied experimentally and by $ab initio$ molecular dynamics simulations Wu, S.; Kramer, M. J.; Fang, X. W. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134208	journal	October 2011
Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass Fang, X. W.; Wang, C. Z.; Hao, S. G. Scientific Reports, Vol. 1, Issue 1 https://doi.org/10.1038/srep00194	journal	December 2011
Tracer diffusion in amorphous Pd-Cu-Si Bo/ttiger, J.; Dyrbye, K.; Pampus, K. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/physrevb.37.9951	journal	June 1988
Radiation-enhanced diffusion in amorphous Pd-Cu-Si Dyrbye, K.; Bo/ttiger, J.; Pampus, K. Physical Review B, Vol. 38, Issue 13 https://doi.org/10.1103/physrevb.38.8562	journal	November 1988
Effect of Composition and Microstructure of Pd-Cu-Si Metallic Glassy Alloy Thin Films on Hydrogen Absorbing Properties Kajita, Susumu; Kohara, Shinji; Onodera, Yohei MATERIALS TRANSACTIONS, Vol. 52, Issue 9 https://doi.org/10.2320/matertrans.m2011105	journal	January 2011

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