Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

doi:10.1088/0953-8984/28/8/085102

Title: Ab initio molecular dynamics simulations of short-range order in Zr₅₀Cu₄₅Al₅ and Cu₅₀Zr₄₅Al₅ metallic glasses

Journal Article · Mon Feb 01 00:00:00 EST 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/8/085102· OSTI ID:1240747

Huang, Yuxiang ^[1]; Huang, Li ^[2]; Wang, C. Z. ^[3]; Kramer, M. J. ^[3]; Ho, K. M. ^[3]

South Univ. of Science and Technology of China, Guangdong (China)
South Univ. of Science and Technology of China, Guangdong (China); Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Comparative analysis between Zr-rich Zr₅₀Cu₄₅Al₅ and Cu-rich Cu₅₀Zr₄₅Al₅ metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr₅₀Cu₄₅Al₅ and Cu₅₀Zr₄₅Al₅ MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons < 0,0,12,0 > is dominant, and in the Cu-rich one the distorted icosahedral orders, especially < 0,2,8,2 > and < 0,2,8,1 >, are prominent. And the < 0,2,8,2 > polyhedra in Cu₅₀Zr₄₅Al₅ MG mainly originate from Al-centered clusters, while the < 0,0,12,0 > in Zr₅₀Cu₄₅Al₅ derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. Lastly, the relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr₅₀Cu₄₅Al₅.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357; AC02-07CH11358; 11404160

OSTI ID:: 1240747

Alternate ID(s):: OSTI ID: 1236520

Report Number(s):: IS-J-8880

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 8; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

References (40)

Bulk metallic glass formation in binary Cu-rich alloy series – Cu100−xZrx (x=34, 36, 38.2, 40 at.%) and mechanical properties of bulk Cu64Zr36 glass Xu, Donghua; Lohwongwatana, Boonrat; Duan, Gang Acta Materialia, Vol. 52, Issue 9 https://doi.org/10.1016/j.actamat.2004.02.009	journal	May 2004
Bulk metallic glass formation in the binary Cu–Zr system Wang, D.; Li, Y.; Sun, B. B. Applied Physics Letters, Vol. 84, Issue 20 https://doi.org/10.1063/1.1751219	journal	May 2004
Matching Glass-Forming Ability with the Density of the Amorphous Phase Li, Y.; Guo, Q.; Kalb, J. A. Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1163062	journal	December 2008
Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods Inoue, Akihisa; Zhang, Wei MATERIALS TRANSACTIONS, Vol. 45, Issue 2 https://doi.org/10.2320/matertrans.45.584	journal	January 2004
Stabilization of metallic supercooled liquid and bulk amorphous alloys Inoue, Akihisa Acta Materialia, Vol. 48, Issue 1 https://doi.org/10.1016/S1359-6454(99)00300-6	journal	January 2000
Atomic packing density and its influence on the properties of Cu–Zr amorphous alloys Park, Kyoung-Won; Jang, Jae-il; Wakeda, Masato Scripta Materialia, Vol. 57, Issue 9 https://doi.org/10.1016/j.scriptamat.2007.07.019	journal	November 2007
Structural heterogeneity and medium-range order in ${Zr}_{x} {Cu}_{100 - x}$ metallic glasses Li, Maozhi; Wang, C. Z.; Hao, S. G. Physical Review B, Vol. 80, Issue 18 https://doi.org/10.1103/PhysRevB.80.184201	journal	November 2009
Atomic Level Structure in Multicomponent Bulk Metallic Glass Cheng, Y. Q.; Ma, E.; Sheng, H. W. Physical Review Letters, Vol. 102, Issue 24 https://doi.org/10.1103/PhysRevLett.102.245501	journal	June 2009
Short- and medium-range order in amorphous ${Zr}_{2} Ni$ metallic alloy Huang, Li; Wang, C. Z.; Hao, S. G. Physical Review B, Vol. 81, Issue 9 https://doi.org/10.1103/PhysRevB.81.094118	journal	March 2010
Medium-range icosahedral order in quasicrystal-forming Zr2Pd binary metallic glass Huang, Li; Fang, X. W.; Wang, C. Z. Applied Physics Letters, Vol. 98, Issue 23 https://doi.org/10.1063/1.3597302	journal	June 2011
Excellent glass-forming ability in simple Cu50Zr50-based alloys Yu, P.; Bai, H. Y.; Tang, M. B. Journal of Non-Crystalline Solids, Vol. 351, Issue 14-15 https://doi.org/10.1016/j.jnoncrysol.2005.03.012	journal	May 2005
Plasticity and microstructure of Zr–Cu–Al bulk metallic glasses Kumar, G.; Ohkubo, T.; Mukai, T. Scripta Materialia, Vol. 57, Issue 2 https://doi.org/10.1016/j.scriptamat.2007.02.013	journal	July 2007
Recent development and application products of bulk glassy alloys☆ Inoue, A.; Takeuchi, A. Acta Materialia, Vol. 59, Issue 6 https://doi.org/10.1016/j.actamat.2010.11.027	journal	April 2011
How can a minor element added to a binary amorphous alloy simultaneously improve the plasticity and glass-forming ability? Kim, Hong-Kyu; Lee, Mirim; Lee, Kwang-Ryeol Acta Materialia, Vol. 61, Issue 17 https://doi.org/10.1016/j.actamat.2013.07.044	journal	October 2013
Formation, microstructure and mechanical properties of ternary ZrxCu90−xAl10 metallic glasses Deb Nath, S. K. Journal of Non-Crystalline Solids, Vol. 409 https://doi.org/10.1016/j.jnoncrysol.2014.11.004	journal	February 2015
Interpenetrating networks in Zr–Cu–Al and Zr–Cu metallic glasses Wang, C. C.; Wong, C. H. Intermetallics, Vol. 22 https://doi.org/10.1016/j.intermet.2011.10.022	journal	March 2012
Formation, Thermal Stability and Mechanical Properties of Cu-Zr-Al Bulk Glassy Alloys Inoue, Akihisa; Zhang, Wei MATERIALS TRANSACTIONS, Vol. 43, Issue 11 https://doi.org/10.2320/matertrans.43.2921	journal	January 2002
Glassy Formability and Structural Variation of Zr_50−xCu₅₀Al_x (x=0∼25) Alloys with Respect to Icosahedral Short-Range Ordering Xu, Yong; Chen, Guoliang; Zhang, Yong MATERIALS TRANSACTIONS, Vol. 51, Issue 7 https://doi.org/10.2320/matertrans.M2009363	journal	January 2010
Multiple maxima of GFA in three adjacent eutectics in Zr–Cu–Al alloy system – A metallographic way to pinpoint the best glass forming alloys Wang, D.; Tan, H.; Li, Y. Acta Materialia, Vol. 53, Issue 10 https://doi.org/10.1016/j.actamat.2005.03.012	journal	June 2005
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
Structural changes accompanying densification of random hard-sphere packings Clarke, Andrew S.; Jónsson, Hannes Physical Review E, Vol. 47, Issue 6 https://doi.org/10.1103/PhysRevE.47.3975	journal	June 1993
Random Packings and the Structure of Simple Liquids. I. The Geometry of Random Close Packing Finney, J. L. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 319, Issue 1539 https://doi.org/10.1098/rspa.1970.0189	journal	November 1970
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
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
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
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
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
Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling Wang, Yue; Perdew, John P. Physical Review B, Vol. 44, Issue 24 https://doi.org/10.1103/PhysRevB.44.13298	journal	December 1991
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
Classification of Bulk Metallic Glasses by Atomic Size Difference, Heat of Mixing and Period of Constituent Elements and Its Application to Characterization of the Main Alloying Element Takeuchi, Akira; Inoue, Akihisa MATERIALS TRANSACTIONS, Vol. 46, Issue 12 https://doi.org/10.2320/matertrans.46.2817	journal	January 2005
Atomic size effect on the formability of metallic glasses Egami, T.; Waseda, Y. Journal of Non-Crystalline Solids, Vol. 64, Issue 1-2 https://doi.org/10.1016/0022-3093(84)90210-2	journal	April 1984
Efficient local packing in metallic glasses Miracle, D. B. Journal of Non-Crystalline Solids, Vol. 342, Issue 1-3 https://doi.org/10.1016/j.jnoncrysol.2004.05.017	journal	August 2004
Structure and dynamics of liquid Ni $_{36}$ Zr $_{64}$ by ab initio molecular dynamics Huang, Li; Wang, C. Z.; Ho, K. M. Physical Review B, Vol. 83, Issue 18 https://doi.org/10.1103/PhysRevB.83.184103	journal	May 2011
Nanoscale Structure and Structural Relaxation in ${Zr}_{50} {Cu}_{45} {Al}_{5}$ Bulk Metallic Glass Hwang, Jinwoo; Melgarejo, Z. H.; Kalay, Y. E. Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.195505	journal	May 2012
Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys Kaban, I.; Jóvári, P.; Kokotin, V. Acta Materialia, Vol. 61, Issue 7 https://doi.org/10.1016/j.actamat.2013.01.027	journal	April 2013
The effect of primary crystallizing phases on mechanical properties of Cu ₄₆ Zr ₄₇ Al ₇ bulk metallic glass composites Jiang, F.; Zhang, Z. B.; He, L. Journal of Materials Research, Vol. 21, Issue 10 https://doi.org/10.1557/jmr.2006.0315	journal	October 2006
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Local atomic arrangements and their topology in Ni-Zr and Cu-Zr glassy and crystalline alloys Kaban, I.; Jóvári, P.; Kokotin, V. Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/phppubdb-26288	text	January 2013

Cited By (3)

Fast Li-Ion Transport in Amorphous Li ₂ Si ₂ O ₅ : An Ab Initio Molecular Dynamics Simulation Lei, Xueling; Wang, Jie; Huang, Kevin Journal of The Electrochemical Society, Vol. 163, Issue 7 https://doi.org/10.1149/2.1291607jes	journal	January 2016
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses Evertz, Simon; Schnabel, Volker; Köhler, Mathias Frontiers in Materials, Vol. 7 https://doi.org/10.3389/fmats.2020.00089	journal	April 2020
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses Evertz, Simon; Schnabel, Volker; Köhler, Mathias RWTH Aachen University https://doi.org/10.18154/rwth-2020-04356	text	January 2020

Similar Records

Medium-range structure and glass forming ability in Zr–Cu–Al bulk metallic glasses

Journal Article · Sat Mar 05 00:00:00 EST 2016 · Acta Materialia · OSTI ID:1240747

Zhang, Pei; Maldonis, Jason J.; Besser, M. F.; +2 more

EXAFS and molecular dynamics simulation studies of Cu-Zr metallic glass: Short-to-medium range order and glass forming ability

Journal Article · Sun Jul 15 00:00:00 EDT 2018 · Materials Characterization · OSTI ID:1240747

Lu, B. F.; Kong, L. T.; Laws, K. J.; +5 more

Cooling rate dependence of simulated Cu{sub 64.5}Zr{sub 35.5} metallic glass structure

Journal Article · Thu Jul 21 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1240747

Ryltsev, R. E.; Klumov, B. A.; Chtchelkatchev, N. M.; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

Citation Formats

References (40)

Cited By (3)

Similar Records

Related Subjects

Title: Ab initio molecular dynamics simulations of short-range order in Zr₅₀Cu₄₅Al₅ and Cu₅₀Zr₄₅Al₅ metallic glasses