A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses
Abstract
When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic heterogeneity remain elusive. Here, we demonstrate that novel site environment features that characterize interstice distributions around atoms combined with machine learning (ML) can reliably identify plastic sites in several Cu-Zr compositions. Using only quenched structural information as input, the ML-based plastic probability estimates ("quench-in softness" metric) can identify plastic sites that could activate at high strains, losing predictive power only upon the formation of shear bands. Moreover, we reveal that a quench-in softness model trained on a single composition and quench rate substantially improves upon previous models in generalizing to different compositions and completely different MG systems (Ni62Nb38, Al90Sm10 and Fe80P20). Our work presents a general, data-centric framework that could potentially be used to address the structural origin of any site-specific property in MGs.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Natural Science Foundation of China (NNSFC)
- OSTI Identifier:
- 1582355
- Grant/Contract Number:
- AC02-05CH11231; 51701190
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Condensed-matter physics; Glasses; Metals and alloys; Structure of solids and liquids; Theory and computation
Citation Formats
Wang, Qi, and Jain, Anubhav. A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses. United States: N. p., 2019.
Web. doi:10.1038/s41467-019-13511-9.
Wang, Qi, & Jain, Anubhav. A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses. United States. doi:https://doi.org/10.1038/s41467-019-13511-9
Wang, Qi, and Jain, Anubhav. Thu .
"A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses". United States. doi:https://doi.org/10.1038/s41467-019-13511-9. https://www.osti.gov/servlets/purl/1582355.
@article{osti_1582355,
title = {A transferable machine-learning framework linking interstice distribution and plastic heterogeneity in metallic glasses},
author = {Wang, Qi and Jain, Anubhav},
abstractNote = {When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic heterogeneity remain elusive. Here, we demonstrate that novel site environment features that characterize interstice distributions around atoms combined with machine learning (ML) can reliably identify plastic sites in several Cu-Zr compositions. Using only quenched structural information as input, the ML-based plastic probability estimates ("quench-in softness" metric) can identify plastic sites that could activate at high strains, losing predictive power only upon the formation of shear bands. Moreover, we reveal that a quench-in softness model trained on a single composition and quench rate substantially improves upon previous models in generalizing to different compositions and completely different MG systems (Ni62Nb38, Al90Sm10 and Fe80P20). Our work presents a general, data-centric framework that could potentially be used to address the structural origin of any site-specific property in MGs.},
doi = {10.1038/s41467-019-13511-9},
journal = {Nature Communications},
number = 1,
volume = 10,
place = {United States},
year = {2019},
month = {12}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 1 work
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:
Amorphous systems in athermal, quasistatic shear
journal, July 2006
- Maloney, Craig E.; Lemaître, Anaël
- Physical Review E, Vol. 74, Issue 1
Accurate determination of crystal structures based on averaged local bond order parameters
journal, September 2008
- Lechner, Wolfgang; Dellago, Christoph
- The Journal of Chemical Physics, Vol. 129, Issue 11
Mechanical properties of bulk metallic glasses
journal, November 2010
- Trexler, Morgana Martin; Thadhani, Naresh N.
- Progress in Materials Science, Vol. 55, Issue 8
Universal scaling between structural relaxation and vibrational dynamics in glass-forming liquids and polymers
journal, December 2007
- Larini, L.; Ottochian, A.; De Michele, C.
- Nature Physics, Vol. 4, Issue 1
Colloquium : The glass transition and elastic models of glass-forming liquids
journal, September 2006
- Dyre, Jeppe C.
- Reviews of Modern Physics, Vol. 78, Issue 3
Connecting Local Yield Stresses with Plastic Activity in Amorphous Solids
journal, July 2016
- Patinet, Sylvain; Vandembroucq, Damien; Falk, Michael L.
- Physical Review Letters, Vol. 117, Issue 4
An Approximate Theory of Order in Alloys
journal, March 1950
- Cowley, J. M.
- Physical Review, Vol. 77, Issue 5
Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods
journal, March 2015
- Cubuk, E. D.; Schoenholz, S. S.; Rieser, J. M.
- Physical Review Letters, Vol. 114, Issue 10
Theoretical perspective on the glass transition and amorphous materials
journal, June 2011
- Berthier, Ludovic; Biroli, Giulio
- Reviews of Modern Physics, Vol. 83, Issue 2
Vibrational Modes Identify Soft Spots in a Sheared Disordered Packing
journal, August 2011
- Manning, M. L.; Liu, A. J.
- Physical Review Letters, Vol. 107, Issue 10
Amorphous solids: their structure, lattice dynamics and elasticity
journal, March 1998
- Alexander, Shlomo
- Physics Reports, Vol. 296, Issue 2-4
On representing chemical environments
journal, May 2013
- Bartók, Albert P.; Kondor, Risi; Csányi, Gábor
- Physical Review B, Vol. 87, Issue 18
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
Super Plastic Bulk Metallic Glasses at Room Temperature
journal, March 2007
- Liu, Y. H.; Wang, G.; Wang, R. J.
- Science, Vol. 315, Issue 5817
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
Vibrational modes as a predictor for plasticity in a model glass
journal, April 2010
- Tanguy, A.; Mantisi, B.; Tsamados, M.
- EPL (Europhysics Letters), Vol. 90, Issue 1
Theory of Structural Glasses and Supercooled Liquids
journal, May 2007
- Lubchenko, Vassiliy; Wolynes, Peter G.
- Annual Review of Physical Chemistry, Vol. 58, Issue 1
Development of an interatomic potential for phosphorus impurities in -iron
journal, June 2004
- Ackland, G. J.; Mendelev, M. I.; Srolovitz, D. J.
- Journal of Physics: Condensed Matter, Vol. 16, Issue 27
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
Binary Ni–Nb bulk metallic glasses
journal, January 2006
- Xia, L.; Li, W. H.; Fang, S. S.
- Journal of Applied Physics, Vol. 99, Issue 2
Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy
journal, November 2016
- Zhang, Y.; Ashcraft, R.; Mendelev, M. I.
- The Journal of Chemical Physics, Vol. 145, Issue 20
Bulk Glass-Forming Metallic Alloys: Science and Technology
journal, October 1999
- Johnson, William L.
- MRS Bulletin, Vol. 24, Issue 10
Dynamics of viscoplastic deformation in amorphous solids
journal, June 1998
- Falk, M. L.; Langer, J. S.
- Physical Review E, Vol. 57, Issue 6
Deformation of metallic glasses: Recent developments in theory, simulations, and experiments
journal, May 2016
- Hufnagel, Todd C.; Schuh, Christopher A.; Falk, Michael L.
- Acta Materialia, Vol. 109
Structural Properties of Defects in Glassy Liquids
journal, April 2016
- Cubuk, Ekin D.; Schoenholz, Samuel S.; Kaxiras, Efthimios
- The Journal of Physical Chemistry B, Vol. 120, Issue 26
Complex alloy structures regarded as sphere packings. I. Definitions and basic principles
journal, March 1958
- Frank, F. C.; Kasper, J. S.
- Acta Crystallographica, Vol. 11, Issue 3
Tailoring structural inhomogeneities in metallic glasses to enable tensile ductility at room temperature
journal, December 2016
- Ma, E.; Ding, J.
- Materials Today, Vol. 19, Issue 10
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
Structure-property relationships from universal signatures of plasticity in disordered solids
journal, November 2017
- Cubuk, E. D.; Ivancic, R. J. S.; Schoenholz, S. S.
- Science, Vol. 358, Issue 6366
A predictive structural model for bulk metallic glasses
journal, September 2015
- Laws, K. J.; Miracle, D. B.; Ferry, M.
- Nature Communications, Vol. 6, Issue 1
Local thermal energy as a structural indicator in glasses
journal, June 2017
- Zylberg, Jacques; Lerner, Edan; Bar-Sinai, Yohai
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 28
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
Structural Signature of Plastic Deformation in Metallic Glasses
journal, March 2011
- Peng, H. L.; Li, M. Z.; Wang, W. H.
- Physical Review Letters, Vol. 106, Issue 13
Bond-orientational order in liquids and glasses
journal, July 1983
- Steinhardt, Paul J.; Nelson, David R.; Ronchetti, Marco
- Physical Review B, Vol. 28, Issue 2
On the question of fractal packing structure in metallic glasses
journal, July 2017
- Ding, Jun; Asta, Mark; Ritchie, Robert O.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 32
Heterogeneous Activation, Local Structure, and Softness in Supercooled Colloidal Liquids
journal, January 2019
- Ma, Xiaoguang; Davidson, Zoey S.; Still, Tim
- Physical Review Letters, Vol. 122, Issue 2
Matminer: An open source toolkit for materials data mining
journal, September 2018
- Ward, Logan; Dunn, Alexander; Faghaninia, Alireza
- Computational Materials Science, Vol. 152
Bulk metallic glasses
journal, June 2004
- Wang, W. H.; Dong, C.; Shek, C. H.
- Materials Science and Engineering: R: Reports, Vol. 44, Issue 2-3
The quickhull algorithm for convex hulls
journal, December 1996
- Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
- ACM Transactions on Mathematical Software, Vol. 22, Issue 4
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
An introduction to ROC analysis
journal, June 2006
- Fawcett, Tom
- Pattern Recognition Letters, Vol. 27, Issue 8
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007
- Behler, Jörg; Parrinello, Michele
- Physical Review Letters, Vol. 98, Issue 14
Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy
journal, April 2015
- Mendelev, M. I.; Zhang, F.; Ye, Z.
- Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4
Shear bands in metallic glasses
journal, April 2013
- Greer, A. L.; Cheng, Y. Q.; Ma, E.
- Materials Science and Engineering: R: Reports, Vol. 74, Issue 4
Classification assessment methods
journal, August 2018
- Tharwat, Alaa
- Applied Computing and Informatics
Irreversible reorganization in a supercooled liquid originates from localized soft modes
journal, July 2008
- Widmer-Cooper, Asaph; Perry, Heidi; Harrowell, Peter
- Nature Physics, Vol. 4, Issue 9
Universal structural parameter to quantitatively predict metallic glass properties
journal, December 2016
- Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard
- Nature Communications, Vol. 7, Issue 1
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
A general-purpose machine learning framework for predicting properties of inorganic materials
journal, August 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- npj Computational Materials, Vol. 2, Issue 1
Plastic deformation in metallic glasses
journal, January 1979
- Argon, A. S.
- Acta Metallurgica, Vol. 27, 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
A structural approach to relaxation in glassy liquids
journal, February 2016
- Schoenholz, S. S.; Cubuk, E. D.; Sussman, D. M.
- Nature Physics, Vol. 12, Issue 5
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
Dynamical theory of shear bands in structural glasses
journal, January 2017
- Wisitsorasak, Apiwat; Wolynes, Peter G.
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 6
Atomic-Scale Mechanisms of the Glass-Forming Ability in Metallic Glasses
journal, September 2012
- Yang, L.; Guo, G. Q.; Chen, L. Y.
- Physical Review Letters, Vol. 109, Issue 10