Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study
Abstract
Despite numerous studies on the atomic structures of Cu-Zr metallic glasses (MGs), their inherent structural ordering, e.g., medium-range order (MRO), remains difficult to describe. Specifically lacking is an understanding of how the MRO responds to deformation and the associated changes in atomic mobility. In this paper, we focus on the impact of deformation on MRO and associated effect on diffusion in a well-relaxed Cu64.5Zr35.5 MG by molecular dynamics simulations. The Cu-Zr MG exhibits a larger elastic limit of 0.035 and a yield stress of 3.5 GPa. The cluster alignment method was employed to characterize the icosahedral short-range order (ISRO) and Bergman-type medium-range order (BMRO) in the models upon loading and unloading. From this analysis, we find the disruption of both ISRO and BMRO occurs as the strain reaches about 0.02, well below the elastic limit. Within the elastic limit, the total fractions of ISRO or BMRO can be fully recovered upon unloading. The diffusivity increases six to eight times in regions undergoing plastic deformation, which is due to the dramatic disruption of the ISRO and BMRO. As a result, by mapping the spatial distributions of the mobile atoms, we demonstrate the increase in atomic mobility is due to the extendedmore »
- Authors:
-
- Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1225542
- Alternate Identifier(s):
- OSTI ID: 1181029
- Report Number(s):
- IS-J-8551
Journal ID: ISSN 1098-0121; PRBMDO
- Grant/Contract Number:
- AC02-07CH11358; CHE1111500; AC02–07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 17; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zhang, Y., Mendelev, M. I., Wang, C. Z., Ott, R., Zhang, F., Besser, M. F., Ho, K. M., and Kramer, M. J. Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.174101.
Zhang, Y., Mendelev, M. I., Wang, C. Z., Ott, R., Zhang, F., Besser, M. F., Ho, K. M., & Kramer, M. J. Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study. United States. https://doi.org/10.1103/PhysRevB.90.174101
Zhang, Y., Mendelev, M. I., Wang, C. Z., Ott, R., Zhang, F., Besser, M. F., Ho, K. M., and Kramer, M. J. Mon .
"Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study". United States. https://doi.org/10.1103/PhysRevB.90.174101. https://www.osti.gov/servlets/purl/1225542.
@article{osti_1225542,
title = {Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study},
author = {Zhang, Y. and Mendelev, M. I. and Wang, C. Z. and Ott, R. and Zhang, F. and Besser, M. F. and Ho, K. M. and Kramer, M. J.},
abstractNote = {Despite numerous studies on the atomic structures of Cu-Zr metallic glasses (MGs), their inherent structural ordering, e.g., medium-range order (MRO), remains difficult to describe. Specifically lacking is an understanding of how the MRO responds to deformation and the associated changes in atomic mobility. In this paper, we focus on the impact of deformation on MRO and associated effect on diffusion in a well-relaxed Cu64.5Zr35.5 MG by molecular dynamics simulations. The Cu-Zr MG exhibits a larger elastic limit of 0.035 and a yield stress of 3.5 GPa. The cluster alignment method was employed to characterize the icosahedral short-range order (ISRO) and Bergman-type medium-range order (BMRO) in the models upon loading and unloading. From this analysis, we find the disruption of both ISRO and BMRO occurs as the strain reaches about 0.02, well below the elastic limit. Within the elastic limit, the total fractions of ISRO or BMRO can be fully recovered upon unloading. The diffusivity increases six to eight times in regions undergoing plastic deformation, which is due to the dramatic disruption of the ISRO and BMRO. As a result, by mapping the spatial distributions of the mobile atoms, we demonstrate the increase in atomic mobility is due to the extended regions of disrupted ISRO and more importantly BMRO.},
doi = {10.1103/PhysRevB.90.174101},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 17,
volume = 90,
place = {United States},
year = {Mon Nov 03 00:00:00 EST 2014},
month = {Mon Nov 03 00:00:00 EST 2014}
}
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Works referenced in this record:
The activation energy and volume of flow units of metallic glasses
journal, July 2012
- Liu, S. T.; Wang, Z.; Peng, H. L.
- Scripta Materialia, Vol. 67, Issue 1
Mechanical behavior of amorphous alloys
journal, July 2007
- Schuh, C.; Hufnagel, T.; Ramamurty, U.
- Acta Materialia, Vol. 55, Issue 12
Atomic-level structure and structure–property relationship in metallic glasses
journal, May 2011
- Cheng, Y. Q.; Ma, E.
- Progress in Materials Science, Vol. 56, Issue 4
Plastic deformation in metallic glasses
journal, January 1979
- Argon, A. S.
- Acta Metallurgica, Vol. 27, Issue 1
Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000
- Inoue, Akihisa
- Acta Materialia, Vol. 48, Issue 1
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
Binary Cu–Zr Bulk Metallic Glasses
journal, May 2004
- Mei-Bo, Tang; De-Qian, Zhao; Ming-Xiang, Pan
- Chinese Physics Letters, Vol. 21, Issue 5
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
Super Plastic Bulk Metallic Glasses at Room Temperature
journal, March 2007
- Liu, Y. H.; Wang, G.; Wang, R. J.
- Science, Vol. 315, Issue 5817
Processing of bulk metallic glasses with high strength and large compressive plasticity in Cu50Zr50
journal, March 2006
- Zhu, Z. W.; Zhang, H. F.; Sun, W. S.
- Scripta Materialia, Vol. 54, Issue 6
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
Molecular dynamics study of the binary metallic glass motivated by experiments: Glass formation and atomic-level structure
journal, June 2005
- Duan, Gang; Xu, Donghua; Zhang, Qing
- Physical Review B, Vol. 71, Issue 22
On the microstructure of the Cu65Zr35 and Cu35Zr65 metallic glasses
journal, January 2010
- Almyras, G. A.; Lekka, Ch. E.; Mattern, N.
- Scripta Materialia, Vol. 62, Issue 1
Indicators of internal structural states for metallic glasses: Local order, free volume, and configurational potential energy
journal, August 2008
- Cheng, Y. Q.; Ma, E.
- Applied Physics Letters, Vol. 93, Issue 5
Icosahedral order in Cu-Zr amorphous alloys studied by means of X-ray absorption fine structure and molecular dynamics simulations
journal, May 2012
- Antonowicz, J.; Pietnoczka, A.; Drobiazg, T.
- Philosophical Magazine, Vol. 92, Issue 15
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
Icosahedral ordering in Cu60Zr40 metallic glass: Molecular dynamics simulations
journal, September 2009
- Sun, Y. L.; Shen, J.
- Journal of Non-Crystalline Solids, Vol. 355, Issue 31-33
Local order and dynamic properties of liquid and undercooled alloys by ab initio molecular dynamics
journal, December 2008
- Jakse, N.; Pasturel, A.
- Physical Review B, Vol. 78, Issue 21
Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid
journal, May 2014
- Ding, Jun; Cheng, Yong-Qiang; Ma, Evan
- Acta Materialia, Vol. 69
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
Icosahedral clustering with medium-range order and local elastic properties of amorphous metals
journal, June 2010
- Wakeda, M.; Shibutani, Y.
- Acta Materialia, Vol. 58, Issue 11
Networked interpenetrating connections of icosahedra: Effects on shear transformations in metallic glass
journal, January 2011
- Lee, Mirim; Lee, Chang-Myeon; Lee, Kwang-Ryeol
- Acta Materialia, Vol. 59, Issue 1
Connectivity of icosahedral network and a dramatically growing static length scale in Cu-Zr binary metallic glasses
journal, May 2013
- Soklaski, Ryan; Nussinov, Zohar; Markow, Zachary
- Physical Review B, Vol. 87, 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
Structural processes that initiate shear localization in metallic glass
journal, October 2009
- Cao, A. J.; Cheng, Y. Q.; Ma, E.
- Acta Materialia, Vol. 57, Issue 17
Local order influences initiation of plastic flow in metallic glass: Effects of alloy composition and sample cooling history
journal, October 2008
- Cheng, Y. Q.; Cao, A. J.; Sheng, H. W.
- Acta Materialia, Vol. 56, Issue 18
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64Zr36 studied by molecular dynamics simulations
journal, October 2011
- Ritter, Yvonne; Albe, Karsten
- Acta Materialia, Vol. 59, Issue 18
Effect of uniaxial loading on the structural anisotropy and the dynamics of atoms of Cu50Zr50 metallic glasses within the elastic regime studied by molecular dynamics simulation
journal, June 2011
- Zhang, Y.; Mattern, N.; Eckert, J.
- Acta Materialia, Vol. 59, Issue 11
Structural disordering process of an amorphous alloy driven by the elastostatic compression at room temperature
journal, April 2008
- Lee, Sang-Chul; Lee, Chang-Myeon; Lee, Jae-Chul
- Applied Physics Letters, Vol. 92, Issue 15
Elastostatically induced structural disordering in amorphous alloys
journal, November 2008
- Park, Kyoung-Won; Lee, Chang-Myeon; Wakeda, Masato
- Acta Materialia, Vol. 56, Issue 19
Does metallic glass have a backbone? The role of percolating short range order in strength and failure
journal, February 2006
- Shi, Y.; Falk, M.
- Scripta Materialia, Vol. 54, Issue 3
Molecular dynamics simulation of diffusion in supercooled Cu–Zr alloys
journal, January 2009
- Mendelev, M. I.; Kramer, M. J.; Ott, R. T.
- Philosophical Magazine, Vol. 89, Issue 2
Microscopic origin of slow dynamics at the good glass forming composition range in Zr1−xCux metallic liquids
journal, March 2010
- Hao, S. G.; Wang, C. Z.; Kramer, M. J.
- Journal of Applied Physics, Vol. 107, Issue 5
Energetics of local clusters in Cu64.5Zr35.5 metallic liquid and glass
journal, July 2010
- Wu, S. Q.; Wang, C. Z.; Hao, S. G.
- Applied Physics Letters, Vol. 97, Issue 2
Effect of local structures and atomic packing on glass forming ability in CuxZr100−x metallic glasses
journal, January 2010
- Peng, H. L.; Li, M. Z.; Wang, W. H.
- Applied Physics Letters, Vol. 96, Issue 2
Effects of sub- T g annealing on Cu 64.5 Zr 35.5 glasses: A molecular dynamics study
journal, February 2014
- Zhang, Feng; Mendelev, M. I.; Zhang, Yue
- Applied Physics Letters, Vol. 104, Issue 6
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
Local elastic properties of a metallic glass
journal, May 2011
- Wagner, Hannes; Bedorf, Dennis; Küchemann, Stefan
- Nature Materials, Vol. 10, Issue 6
Atomic-Scale Heterogeneity of a Multicomponent Bulk Metallic Glass with Excellent Glass Forming Ability
journal, August 2009
- Fujita, T.; Konno, K.; Zhang, W.
- Physical Review Letters, Vol. 103, Issue 7
Power-law scaling and fractal nature of medium-range order in metallic glasses
journal, December 2008
- Ma, D.; Stoica, A. D.; Wang, X. -L.
- Nature Materials, Vol. 8, Issue 1
Deformation behavior of an amorphous Cu64.5Zr35.5 alloy: A combined computer simulation and experimental study
journal, December 2008
- Mendelev, M. I.; Ott, R. T.; Heggen, M.
- Journal of Applied Physics, Vol. 104, Issue 12
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
How Reproducible Are Dynamic Heterogeneities in a Supercooled Liquid?
journal, September 2004
- Widmer-Cooper, Asaph; Harrowell, Peter; Fynewever, H.
- Physical Review Letters, Vol. 93, Issue 13
Tensile deformation accommodation in microscopic metallic glasses via subnanocluster reconstructions
journal, November 2007
- Lekka, Ch. E.; Ibenskas, A.; Yavari, A. R.
- Applied Physics Letters, Vol. 91, Issue 21
Atomic structure and diffusion in Cu60Zr40 metallic liquid and glass: molecular dynamics simulations
journal, October 2009
- Sun, Yong Li; Shen, Jun; Valladares, Ariel A.
- Journal of Applied Physics, Vol. 106, Issue 7
Diffusion and jump-length distribution in liquid and amorphous
journal, December 2004
- Kluge, M.; Schober, H. R.
- Physical Review B, Vol. 70, Issue 22
Diffusion mechanisms in under-cooled binary liquids of Zr67Cu33
journal, August 1999
- Gaukel, C.; Kluge, M.; Schober, H. R.
- Journal of Non-Crystalline Solids, Vol. 250-252
Testing mode-coupling theory for a supercooled binary Lennard-Jones mixture I: The van Hove correlation function
journal, May 1995
- Kob, Walter; Andersen, Hans C.
- Physical Review E, Vol. 51, Issue 5
Works referencing / citing this record: