U.S. Department of EnergyOffice of Scientific and Technical Information
Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids
Abstract
Using molecular dynamics simulations, we have studied the atomic correlations characterizing the second peak in the radial distribution function (RDF) of metallic glasses and liquids. The analysis was conducted from the perspective of different connection schemes of atomic packing motifs, based on the number of shared atoms between two linked coordination polyhedra. The results demonstrate that the cluster connections by face-sharing, specifically with three common atoms, are most favored when transitioning from the liquid to glassy state, and exhibit the stiffest elastic response during shear deformation. These properties of the connections and the resultant atomic correlations are generally the same for different types of packing motifs in different alloys. Splitting of the second RDF peak was observed for the inherent structure of the equilibrium liquid, originating solely from cluster connections; this trait can then be inherited in the metallic glass formed via subsequent quenching of the parent liquid through the glass transition, in the absence of any additional type of local structural order. Increasing ordering and cluster connection during cooling, however, may tune the position and intensity of the split peaks.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Johns Hopkins Univ., Baltimore, MD (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1256063
- Alternate Identifier(s):
- OSTI ID: 1378659
- Grant/Contract Number:
- AC02-05CH11231; DMR-1505621
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 5; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Ding, Jun, Ma, Evan, Asta, Mark, and Ritchie, Robert O. Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids. United States: N. p., 2015.
Web. doi:10.1038/srep17429.
Ding, Jun, Ma, Evan, Asta, Mark, & Ritchie, Robert O. Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids. United States. https://doi.org/10.1038/srep17429
Ding, Jun, Ma, Evan, Asta, Mark, and Ritchie, Robert O. 2015.
"Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids". United States. https://doi.org/10.1038/srep17429. https://www.osti.gov/servlets/purl/1256063.
@article{osti_1256063,
title = {Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids},
author = {Ding, Jun and Ma, Evan and Asta, Mark and Ritchie, Robert O.},
abstractNote = {Using molecular dynamics simulations, we have studied the atomic correlations characterizing the second peak in the radial distribution function (RDF) of metallic glasses and liquids. The analysis was conducted from the perspective of different connection schemes of atomic packing motifs, based on the number of shared atoms between two linked coordination polyhedra. The results demonstrate that the cluster connections by face-sharing, specifically with three common atoms, are most favored when transitioning from the liquid to glassy state, and exhibit the stiffest elastic response during shear deformation. These properties of the connections and the resultant atomic correlations are generally the same for different types of packing motifs in different alloys. Splitting of the second RDF peak was observed for the inherent structure of the equilibrium liquid, originating solely from cluster connections; this trait can then be inherited in the metallic glass formed via subsequent quenching of the parent liquid through the glass transition, in the absence of any additional type of local structural order. Increasing ordering and cluster connection during cooling, however, may tune the position and intensity of the split peaks.},
doi = {10.1038/srep17429},
url = {https://www.osti.gov/biblio/1256063},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 5,
place = {United States},
year = {Mon Nov 30 00:00:00 EST 2015},
month = {Mon Nov 30 00:00:00 EST 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 69 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
On the origin of second-peak splitting in the static structure factor of metallic glasses
journal, August 1995
- van de Waal, Benjamin W.
- Journal of Non-Crystalline Solids, Vol. 189, Issue 1-2
Amorphous systems in athermal, quasistatic shear
journal, July 2006
- Maloney, Craig E.; Lemaître, Anaël
- Physical Review E, Vol. 74, Issue 1
Pair correlation functions and structural building schemes in amorphous alloys
journal, September 2006
- Luo, W. K.; Sheng, H. W.; Ma, E.
- Applied Physics Letters, Vol. 89, Issue 13
Charge-transfer-enhanced prism-type local order in amorphous Mg65Cu25Y10: Short-to-medium-range structural evolution underlying liquid fragility and heat capacity
journal, May 2013
- Ding, Jun; Cheng, Yongqiang; Ma, Evan
- Acta Materialia, Vol. 61, Issue 8
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
Quantitative measure of local solidity/liquidity in metallic glasses
journal, July 2013
- Ding, Jun; Cheng, Yong Qiang; Ma, Evan
- Acta Materialia, Vol. 61, Issue 12
Structural aspects of elastic deformation of a metallic glass
journal, February 2006
- Hufnagel, T. C.; Ott, R. T.; Almer, J.
- Physical Review B, Vol. 73, Issue 6
Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000
- Inoue, Akihisa
- Acta Materialia, Vol. 48, Issue 1
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
A Topographic View of Supercooled Liquids and Glass Formation
journal, March 1995
- Stillinger, F. H.
- Science, Vol. 267, Issue 5206
Hidden topological order and its correlation with glass-forming ability in metallic glasses
journal, January 2015
- Wu, Z. W.; Li, M. Z.; Wang, W. H.
- Nature Communications, Vol. 6, Issue 1
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
Measuring strain distributions in amorphous materials
journal, December 2004
- Poulsen, Henning F.; Wert, John A.; Neuefeind, Jörg
- Nature Materials, Vol. 4, Issue 1
Temperature effects on atomic pair distribution functions of melts
journal, February 2014
- Ding, J.; Xu, M.; Guan, P. F.
- The Journal of Chemical Physics, Vol. 140, Issue 6
Formation of monatomic metallic glasses through ultrafast liquid quenching
journal, August 2014
- Zhong, Li; Wang, Jiangwei; Sheng, Hongwei
- Nature, Vol. 512, Issue 7513
Charge transfer and atomic-level pressure in metallic glasses
journal, February 2014
- Ding, Jun; Cheng, Yongqiang
- Applied Physics Letters, Vol. 104, Issue 5
AtomEye: an efficient atomistic configuration viewer
journal, January 2003
- Li, Ju
- Modelling and Simulation in Materials Science and Engineering, Vol. 11, Issue 2
Rheology and Ultrasonic Properties of Metallic Glass-Forming Liquids: A Potential Energy Landscape Perspective
journal, August 2007
- Johnson, William L.; Demetriou, Marios D.; Harmon, John S.
- MRS Bulletin, Vol. 32, Issue 8
Geometric Frustration of Icosahedron in Metallic Glasses
journal, July 2013
- Hirata, A.; Kang, L. J.; Fujita, T.
- Science, Vol. 341, Issue 6144
Computer simulation of local order in condensed phases of silicon
journal, April 1985
- Stillinger, Frank H.; Weber, Thomas A.
- Physical Review B, Vol. 31, Issue 8
Bulk Metallic Glasses: At the Cutting Edge of Metals Research
journal, August 2007
- Greer, A. L.; Ma, E.
- MRS Bulletin, Vol. 32, Issue 8
Dynamics of viscoplastic deformation in amorphous solids
journal, June 1998
- Falk, M. L.; Langer, J. S.
- Physical Review E, Vol. 57, Issue 6
Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids
journal, August 2013
- Wu, Z. W.; Li, M. Z.; Wang, W. H.
- Physical Review B, Vol. 88, Issue 5
Analogies and differences between the crystalline and the disordered state
journal, November 2004
- Häussler, P.
- physica status solidi (c), Vol. 1, Issue 11
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
Origin of splitting of the second peak in the pair-distribution function for metallic glasses
journal, September 2011
- Pan, S. P.; Qin, J. Y.; Wang, W. M.
- Physical Review B, Vol. 84, Issue 9
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
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
Correlating local structure with inhomogeneous elastic deformation in a metallic glass
journal, September 2012
- Ding, J.; Cheng, Y. Q.; Ma, E.
- Applied Physics Letters, Vol. 101, Issue 12
A structural model for metallic glasses
journal, September 2004
- Miracle, Daniel B.
- Nature Materials, Vol. 3, Issue 10
Short-range structural signature of excess specific heat and fragility of metallic-glass-forming supercooled liquids
journal, February 2012
- Ding, Jun; Cheng, Yong-Qiang; Sheng, Hongwei
- Physical Review B, Vol. 85, Issue 6
A Universal Criterion for Plastic Yielding of Metallic Glasses with a Temperature Dependence
journal, November 2005
- Johnson, W. L.; Samwer, K.
- Physical Review Letters, Vol. 95, Issue 19
Compositional landscape for glass formation in metal alloys
journal, June 2014
- Na, J. H.; Demetriou, M. D.; Floyd, M.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 25
Cooling rates dependence of medium-range order development in metallic glass
journal, February 2015
- Zhang, Y.; Zhang, F.; Wang, C. Z.
- Physical Review B, Vol. 91, Issue 6
Atomic level stresses
journal, August 2011
- Egami, T.
- Progress in Materials Science, Vol. 56, Issue 6
A damage-tolerant glass
journal, January 2011
- Demetriou, Marios D.; Launey, Maximilien E.; Garrett, Glenn
- Nature Materials, Vol. 10, Issue 2
Supercooled liquids and the glass transition
journal, March 2001
- Debenedetti, Pablo G.; Stillinger, Frank H.
- Nature, Vol. 410, Issue 6825
Direct observation of local atomic order in a metallic glass
journal, November 2010
- Hirata, Akihiko; Guan, Pengfei; Fujita, Takeshi
- Nature Materials, Vol. 10, Issue 1
Serially Deposited Amorphous Aggregates of Hard Spheres
journal, June 1972
- Bennett, Charles H.
- Journal of Applied Physics, Vol. 43, Issue 6
Local Order of Liquid and Supercooled Zirconium by Ab Initio Molecular Dynamics
journal, November 2003
- Jakse, Noël; Pasturel, Alain
- Physical Review Letters, Vol. 91, Issue 19
Packing Structures and Transitions in Liquids and Solids
journal, September 1984
- Stillinger, F. H.; Weber, T. A.
- Science, Vol. 225, Issue 4666
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
Measurements of metallic glass structures under conditions of high spatial resolution
journal, April 1985
- Gardner, P. P.; Cowlam, N.; Davies, H. A.
- Journal of Physics F: Metal Physics, Vol. 15, Issue 4
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
Soft spots and their structural signature in a metallic glass
journal, September 2014
- Ding, Jun; Patinet, Sylvain; Falk, Michael L.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 39
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
Atomic packing symmetry in the metallic liquid and glass states
journal, September 2011
- Liu, X. J.; Xu, Y.; Lu, Z. P.
- Acta Materialia, Vol. 59, Issue 16
Analogies and differences between the crystalline and the disordered state
journal, November 2004
- Häussler, P.
- physica status solidi (c), Vol. 1, Issue 11
On the origin of second-peak splitting in the static structure factor of metallic glasses
journal, August 1995
- van de Waal, Benjamin W.
- Journal of Non-Crystalline Solids, Vol. 189, Issue 1-2
Interrelations between atomic and electronic structures—Liquid and amorphous metals as model systems
journal, December 1992
- Häussler, P.
- Physics Reports, Vol. 222, Issue 2
Atomic level stresses
journal, August 2011
- Egami, T.
- Progress in Materials Science, Vol. 56, Issue 6
Supercooled liquids and the glass transition
journal, March 2001
- Debenedetti, Pablo G.; Stillinger, Frank H.
- Nature, Vol. 410, Issue 6825
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
Compositional landscape for glass formation in metal alloys
journal, June 2014
- Na, J. H.; Demetriou, M. D.; Floyd, M.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 25
Soft spots and their structural signature in a metallic glass
journal, September 2014
- Ding, Jun; Patinet, Sylvain; Falk, Michael L.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 39
Icosahedral Order, Frustration, and the Glass Transition: Evidence from Time-Dependent Nucleation and Supercooled Liquid Structure Studies
journal, February 2009
- Shen, Y. T.; Kim, T. H.; Gangopadhyay, A. K.
- Physical Review Letters, Vol. 102, Issue 5
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
Metallic Liquids and Glasses: Atomic Order and Global Packing
journal, October 2010
- Liu, X. J.; Xu, Y.; Hui, X.
- Physical Review Letters, Vol. 105, Issue 15
Elastic Heterogeneity in Metallic Glasses
journal, November 2010
- Dmowski, W.; Iwashita, T.; Chuang, C. -P.
- Physical Review Letters, Vol. 105, Issue 20
Universal Fractional Noncubic Power Law for Density of Metallic Glasses
journal, May 2014
- Zeng, Qiaoshi; Kono, Yoshio; Lin, Yu
- Physical Review Letters, Vol. 112, Issue 18
Icosahedral Ordering in the Lennard-Jones Liquid and Glass
journal, May 1988
- Jónsson, Hannes; Andersen, Hans C.
- Physical Review Letters, Vol. 60, Issue 22
Packing Structures and Transitions in Liquids and Solids
journal, September 1984
- Stillinger, F. H.; Weber, T. A.
- Science, Vol. 225, Issue 4666
A Topographic View of Supercooled Liquids and Glass Formation
journal, March 1995
- Stillinger, F. H.
- Science, Vol. 267, Issue 5206
Works referencing / citing this record:
Polyamorphic Transformations in Fe-Ni-C Liquids: Implications for Chemical Evolution of Terrestrial Planets: Fe-Ni-C liquid structural change
journal, December 2017
- Lai, Xiaojing; Chen, Bin; Wang, Jianwei
- Journal of Geophysical Research: Solid Earth, Vol. 122, Issue 12
Dependence of fullerene aggregation on lipid saturation due to a balance between entropy and enthalpy
journal, January 2019
- Nalakarn, Pornkamon; Boonnoy, Phansiri; Nisoh, Nililla
- Scientific Reports, Vol. 9, Issue 1
Signatures of structural differences in Pt–P- and Pd–P-based bulk glass-forming liquids
journal, July 2019
- Gross, Oliver; Neuber, Nico; Kuball, Alexander
- Communications Physics, Vol. 2, Issue 1
A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases
journal, January 2018
- Lv, Xiaobao; Ye, Zhuo; Sun, Yang
- Philosophical Magazine Letters, Vol. 98, Issue 1
Signatures of structural differences in Pt–P- and Pd–P-based bulk glass-forming liquids
text, January 2019
- Gross, Oliver; Neuber, Nico; Kuball, Alexander
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Dependence of fullerene aggregation on lipid saturation due to a balance between entropy and enthalpy
journal, January 2019
- Nalakarn, Pornkamon; Boonnoy, Phansiri; Nisoh, Nililla
- Scientific Reports, Vol. 9, Issue 1
Proposed correlation of structure network inherited from producing techniques and deformation behavior for Ni-Ti-Mo metallic glasses via atomistic simulations
journal, July 2016
- Yang, M. H.; Li, J. H.; Liu, B. X.
- Scientific Reports, Vol. 6, Issue 1