Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1240747
- Alternate Identifier(s):
- OSTI ID: 1236520
- Report Number(s):
- IS-J-8880
Journal ID: ISSN 0953-8984
- Grant/Contract Number:
- AC02-06CH11357; AC02-07CH11358; 11404160
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 8; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Huang, Yuxiang, Huang, Li, Wang, C. Z., Kramer, M. J., and Ho, K. M. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses. United States: N. p., 2016.
Web. doi:10.1088/0953-8984/28/8/085102.
Huang, Yuxiang, Huang, Li, Wang, C. Z., Kramer, M. J., & Ho, K. M. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses. United States. https://doi.org/10.1088/0953-8984/28/8/085102
Huang, Yuxiang, Huang, Li, Wang, C. Z., Kramer, M. J., and Ho, K. M. Mon .
"Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses". United States. https://doi.org/10.1088/0953-8984/28/8/085102. https://www.osti.gov/servlets/purl/1240747.
@article{osti_1240747,
title = {Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses},
author = {Huang, Yuxiang and Huang, Li and Wang, C. Z. and Kramer, M. J. and Ho, K. M.},
abstractNote = {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.},
doi = {10.1088/0953-8984/28/8/085102},
journal = {Journal of Physics. Condensed Matter},
number = 8,
volume = 28,
place = {United States},
year = {Mon Feb 01 00:00:00 EST 2016},
month = {Mon Feb 01 00:00:00 EST 2016}
}
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Works referenced in this record:
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
journal, May 2004
- Xu, Donghua; Lohwongwatana, Boonrat; Duan, Gang
- Acta Materialia, Vol. 52, Issue 9
Bulk metallic glass formation in the binary Cu–Zr system
journal, May 2004
- Wang, D.; Li, Y.; Sun, B. B.
- Applied Physics Letters, Vol. 84, Issue 20
Matching Glass-Forming Ability with the Density of the Amorphous Phase
journal, December 2008
- Li, Y.; Guo, Q.; Kalb, J. A.
- Science, Vol. 322, Issue 5909
Formation, Thermal Stability and Mechanical Properties of Cu-Zr and Cu-Hf Binary Glassy Alloy Rods
journal, January 2004
- Inoue, Akihisa; Zhang, Wei
- MATERIALS TRANSACTIONS, Vol. 45, Issue 2
Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000
- Inoue, Akihisa
- Acta Materialia, Vol. 48, Issue 1
Atomic packing density and its influence on the properties of Cu–Zr amorphous alloys
journal, November 2007
- Park, Kyoung-Won; Jang, Jae-il; Wakeda, Masato
- Scripta Materialia, Vol. 57, Issue 9
Structural heterogeneity and medium-range order in metallic glasses
journal, November 2009
- Li, Maozhi; Wang, C. Z.; Hao, S. G.
- Physical Review B, Vol. 80, Issue 18
Atomic Level Structure in Multicomponent Bulk Metallic Glass
journal, June 2009
- Cheng, Y. Q.; Ma, E.; Sheng, H. W.
- Physical Review Letters, Vol. 102, Issue 24
Short- and medium-range order in amorphous metallic alloy
journal, March 2010
- Huang, Li; Wang, C. Z.; Hao, S. G.
- Physical Review B, Vol. 81, Issue 9
Medium-range icosahedral order in quasicrystal-forming Zr2Pd binary metallic glass
journal, June 2011
- Huang, Li; Fang, X. W.; Wang, C. Z.
- Applied Physics Letters, Vol. 98, Issue 23
Excellent glass-forming ability in simple Cu50Zr50-based alloys
journal, May 2005
- Yu, P.; Bai, H. Y.; Tang, M. B.
- Journal of Non-Crystalline Solids, Vol. 351, Issue 14-15
Plasticity and microstructure of Zr–Cu–Al bulk metallic glasses
journal, July 2007
- Kumar, G.; Ohkubo, T.; Mukai, T.
- Scripta Materialia, Vol. 57, Issue 2
Recent development and application products of bulk glassy alloys☆
journal, April 2011
- Inoue, A.; Takeuchi, A.
- Acta Materialia, Vol. 59, Issue 6
How can a minor element added to a binary amorphous alloy simultaneously improve the plasticity and glass-forming ability?
journal, October 2013
- Kim, Hong-Kyu; Lee, Mirim; Lee, Kwang-Ryeol
- Acta Materialia, Vol. 61, Issue 17
Formation, microstructure and mechanical properties of ternary ZrxCu90−xAl10 metallic glasses
journal, February 2015
- Deb Nath, S. K.
- Journal of Non-Crystalline Solids, Vol. 409
Interpenetrating networks in Zr–Cu–Al and Zr–Cu metallic glasses
journal, March 2012
- Wang, C. C.; Wong, C. H.
- Intermetallics, Vol. 22
Formation, Thermal Stability and Mechanical Properties of Cu-Zr-Al Bulk Glassy Alloys
journal, January 2002
- Inoue, Akihisa; Zhang, Wei
- MATERIALS TRANSACTIONS, Vol. 43, Issue 11
Glassy Formability and Structural Variation of Zr50−xCu50Alx (x=0∼25) Alloys with Respect to Icosahedral Short-Range Ordering
journal, January 2010
- Xu, Yong; Chen, Guoliang; Zhang, Yong
- MATERIALS TRANSACTIONS, Vol. 51, Issue 7
Multiple maxima of GFA in three adjacent eutectics in Zr–Cu–Al alloy system – A metallographic way to pinpoint the best glass forming alloys
journal, June 2005
- Wang, D.; Tan, H.; Li, Y.
- Acta Materialia, Vol. 53, Issue 10
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
Structural changes accompanying densification of random hard-sphere packings
journal, June 1993
- Clarke, Andrew S.; Jónsson, Hannes
- Physical Review E, Vol. 47, Issue 6
Random Packings and the Structure of Simple Liquids. I. The Geometry of Random Close Packing
journal, November 1970
- Finney, J. L.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 319, Issue 1539
Modelling the structures of amorphous metals and alloys
journal, March 1977
- Finney, J. L.
- Nature, Vol. 266, Issue 5600
Atomistic cluster alignment method for local order mining in liquids and glasses
journal, November 2010
- Fang, X. W.; Wang, C. Z.; Yao, Y. X.
- Physical Review B, Vol. 82, Issue 18
Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass
journal, December 2011
- Fang, X. W.; Wang, C. Z.; Hao, S. G.
- Scientific Reports, Vol. 1, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling
journal, December 1991
- Wang, Yue; Perdew, John P.
- Physical Review B, Vol. 44, Issue 24
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
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
journal, January 2005
- Takeuchi, Akira; Inoue, Akihisa
- MATERIALS TRANSACTIONS, Vol. 46, Issue 12
Atomic size effect on the formability of metallic glasses
journal, April 1984
- Egami, T.; Waseda, Y.
- Journal of Non-Crystalline Solids, Vol. 64, Issue 1-2
Efficient local packing in metallic glasses
journal, August 2004
- Miracle, D. B.
- Journal of Non-Crystalline Solids, Vol. 342, Issue 1-3
Structure and dynamics of liquid Ni Zr by ab initio molecular dynamics
journal, May 2011
- Huang, Li; Wang, C. Z.; Ho, K. M.
- Physical Review B, Vol. 83, Issue 18
Nanoscale Structure and Structural Relaxation in Bulk Metallic Glass
journal, May 2012
- Hwang, Jinwoo; Melgarejo, Z. H.; Kalay, Y. E.
- Physical Review Letters, Vol. 108, Issue 19
Local atomic arrangements and their topology in Ni–Zr and Cu–Zr glassy and crystalline alloys
journal, April 2013
- Kaban, I.; Jóvári, P.; Kokotin, V.
- Acta Materialia, Vol. 61, Issue 7
The effect of primary crystallizing phases on mechanical properties of Cu 46 Zr 47 Al 7 bulk metallic glass composites
journal, October 2006
- Jiang, F.; Zhang, Z. B.; He, L.
- Journal of Materials Research, Vol. 21, Issue 10
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Local atomic arrangements and their topology in Ni-Zr and Cu-Zr glassy and crystalline alloys
text, January 2013
- Kaban, I.; Jóvári, P.; Kokotin, V.
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Works referencing / citing this record:
Fast Li-Ion Transport in Amorphous Li 2 Si 2 O 5 : An Ab Initio Molecular Dynamics Simulation
journal, January 2016
- Lei, Xueling; Wang, Jie; Huang, Kevin
- Journal of The Electrochemical Society, Vol. 163, Issue 7
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses
journal, April 2020
- Evertz, Simon; Schnabel, Volker; Köhler, Mathias
- Frontiers in Materials, Vol. 7
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses
text, January 2020
- Evertz, Simon; Schnabel, Volker; Köhler, Mathias
- RWTH Aachen University