Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions

Garg, Pulkit; Rupert, Timothy J.

doi:10.1016/j.scriptamat.2023.115712

Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions

Journal Article · Wed Aug 16 00:00:00 EDT 2023 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2023.115712· OSTI ID:1997978

^[1]; Rupert, Timothy J. ^[2]

University of California, Irvine, CA (United States); University of California, Irvine
University of California, Irvine, CA (United States)

Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local internal structure of the complexion, which has recently been shown to be determined by grain boundary crystallography. To test this hypothesis, molecular dynamics are used here to simulate dislocation absorption and damage nucleation for complexions with different distributions of structural short-range order. Here, the complexion with a more disordered structure away from the dislocation absorption site is actually found to better resist crack nucleation, as damage tolerance requires delocalized deformation and the operation of shear-transformation zones through the complexion thickness. The more damage tolerant complexion accommodates plastic strain efficiently within the entire complexion, providing the key mechanistic insight that local patterning and asymmetry of structural short-range order controls the toughening effect of amorphous complexions.

View Accepted Manuscript (DOE)

Research Organization:: University of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021224

OSTI ID:: 1997978

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia Vol. 237; ISSN 1359-6462

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (54)

Unveiling the Local Atomic Arrangements in the Shear Band Regions of Metallic Glass Mu, Xiaoke; Chellali, Mohammed Reda; Boltynjuk, Evgeniy Advanced Materials, Vol. 33, Issue 12 https://doi.org/10.1002/adma.202007267	journal	February 2021
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
High-Temperature Stability and Grain Boundary Complexion Formation in a Nanocrystalline Cu-Zr Alloy Khalajhedayati, Amirhossein; Rupert, Timothy J. JOM, Vol. 67, Issue 12 https://doi.org/10.1007/s11837-015-1644-9	journal	September 2015
A microscopic mechanism for steady state inhomogeneous flow in metallic glasses Spaepen, Frans Acta Metallurgica, Vol. 25, Issue 4 https://doi.org/10.1016/0001-6160(77)90232-2	journal	April 1977
Complexion: A new concept for kinetic engineering in materials science Dillon, Shen J.; Tang, Ming; Carter, W. Craig Acta Materialia, Vol. 55, Issue 18 https://doi.org/10.1016/j.actamat.2007.07.029	journal	October 2007
Local order influences initiation of plastic flow in metallic glass: Effects of alloy composition and sample cooling history Cheng, Y. Q.; Cao, A. J.; Sheng, H. W. Acta Materialia, Vol. 56, Issue 18 https://doi.org/10.1016/j.actamat.2008.07.011	journal	October 2008
Mechanism for the development of anisotropic grain boundary character distributions during normal grain growth Dillon, Shen J.; Rohrer, Gregory S. Acta Materialia, Vol. 57, Issue 1 https://doi.org/10.1016/j.actamat.2008.08.062	journal	January 2009
Atomistic modeling of interfaces and their impact on microstructure and properties Mishin, Y.; Asta, M.; Li, Ju Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.049	journal	February 2010
Intrinsic shear strength of metallic glass Cheng, Y. Q.; Ma, E. Acta Materialia, Vol. 59, Issue 4 https://doi.org/10.1016/j.actamat.2010.11.046	journal	February 2011
Quantitative measure of local solidity/liquidity in metallic glasses Ding, Jun; Cheng, Yong Qiang; Ma, Evan Acta Materialia, Vol. 61, Issue 12 https://doi.org/10.1016/j.actamat.2013.04.016	journal	July 2013
Grain boundary complexions Cantwell, Patrick R.; Tang, Ming; Dillon, Shen J. Acta Materialia, Vol. 62 https://doi.org/10.1016/j.actamat.2013.07.037	journal	January 2014
Amorphous intergranular films as toughening structural features Pan, Zhiliang; Rupert, Timothy J. Acta Materialia, Vol. 89 https://doi.org/10.1016/j.actamat.2015.02.012	journal	May 2015
Thick amorphous complexion formation and extreme thermal stability in ternary nanocrystalline Cu-Zr-Hf alloys Grigorian, Charlette M.; Rupert, Timothy J. Acta Materialia, Vol. 179 https://doi.org/10.1016/j.actamat.2019.08.031	journal	October 2019
Metallic glass instability induced by the continuous dislocation absorption at an amorphous/crystalline interface Phan, Thanh; Rigelesaiyin, Ji; Chen, Youping Acta Materialia, Vol. 189 https://doi.org/10.1016/j.actamat.2020.02.038	journal	May 2020
Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi Jian, Wu-Rong; Xie, Zhuocheng; Xu, Shuozhi Acta Materialia, Vol. 199 https://doi.org/10.1016/j.actamat.2020.08.044	journal	October 2020
Bulk nanocrystalline Al alloys with hierarchical reinforcement structures via grain boundary segregation and complexion formation Lei, Tianjiao; Shin, Jungho; Gianola, Daniel S. Acta Materialia, Vol. 221 https://doi.org/10.1016/j.actamat.2021.117394	journal	December 2021
Grain incompatibility determines the local structure of amorphous grain boundary complexions Garg, Pulkit; Rupert, Timothy J. Acta Materialia, Vol. 244 https://doi.org/10.1016/j.actamat.2022.118599	journal	January 2023
Damage nucleation from repeated dislocation absorption at a grain boundary Pan, Zhiliang; Rupert, Timothy J. Computational Materials Science, Vol. 93 https://doi.org/10.1016/j.commatsci.2014.07.008	journal	October 2014
Spatial variation of short-range order in amorphous intergranular complexions Pan, Zhiliang; Rupert, Timothy J. Computational Materials Science, Vol. 131 https://doi.org/10.1016/j.commatsci.2017.01.033	journal	April 2017
On the role of Cu-Zr amorphous intergranular films on crack growth retardation in nanocrystalline Cu during monotonic and cyclic loading conditions Pal, Snehanshu; Vijay Reddy, K.; Deng, Chuang Computational Materials Science, Vol. 169 https://doi.org/10.1016/j.commatsci.2019.109122	journal	November 2019
Atomistic simulations of nanoindentation on nanoglasses: Effects of grain size and gradient microstructure on the mechanical properties Yuan, Suyue; Branicio, Paulo S. Intermetallics, Vol. 153 https://doi.org/10.1016/j.intermet.2022.107782	journal	February 2023
Short-range structural origins of serration events in metallic glasses Kumar, Mohit; Nicholson, Eric; Kirk, Donald W. Journal of Alloys and Compounds, Vol. 787 https://doi.org/10.1016/j.jallcom.2019.02.037	journal	May 2019
Size distribution of shear transformation zones and their evolution towards the formation of shear bands in metallic glasses Zhong, C.; Zhang, H.; Cao, Q. P. Journal of Non-Crystalline Solids, Vol. 445-446 https://doi.org/10.1016/j.jnoncrysol.2016.05.002	journal	August 2016
Tailoring structural inhomogeneities in metallic glasses to enable tensile ductility at room temperature Ma, E.; Ding, J. Materials Today, Vol. 19, Issue 10 https://doi.org/10.1016/j.mattod.2016.04.001	journal	December 2016
Shear bands in metallic glasses Greer, A. L.; Cheng, Y. Q.; Ma, E. Materials Science and Engineering: R: Reports, Vol. 74, Issue 4 https://doi.org/10.1016/j.mser.2013.04.001	journal	April 2013
Amorphous complexions alter the tensile failure of nanocrystalline Cu-Zr alloys Wardini, Jenna L.; Grigorian, Charlette M.; Rupert, Timothy J. Materialia, Vol. 17 https://doi.org/10.1016/j.mtla.2021.101134	journal	June 2021
Atomic level stresses Egami, T. Progress in Materials Science, Vol. 56, Issue 6 https://doi.org/10.1016/j.pmatsci.2011.01.004	journal	August 2011
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
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
Manipulating the interfacial structure of nanomaterials to achieve a unique combination of strength and ductility Khalajhedayati, Amirhossein; Pan, Zhiliang; Rupert, Timothy J. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10802	journal	February 2016
Universal structural parameter to quantitatively predict metallic glass properties Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13733	journal	December 2016
Investigation of the mechanical properties and local structural evolution of Ti ₆₀ Zr ₁₀ Ta ₁₅ Si ₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study Chen, Hui-Lung; Ju, Shin-Pon; Wu, Tsang-Yu RSC Advances, Vol. 5, Issue 68 https://doi.org/10.1039/C5RA03494A	journal	January 2015
Molecular Transport in Liquids and Glasses Cohen, Morrel H.; Turnbull, David The Journal of Chemical Physics, Vol. 31, Issue 5 https://doi.org/10.1063/1.1730566	journal	November 1959
Insight into the atomic-scale mechanism of liquid metal embrittlement Sigle, W.; Richter, G.; Rühle, M. Applied Physics Letters, Vol. 89, Issue 12 https://doi.org/10.1063/1.2356322	journal	September 2006
Incipient plasticity in metallic glass modulated nanolaminates Wang, Y. M.; Hamza, A. V.; Barbee, T. W. Applied Physics Letters, Vol. 91, Issue 6 https://doi.org/10.1063/1.2768939	journal	August 2007
Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses Mendelev, M. I.; Sordelet, D. J.; Kramer, M. J. Journal of Applied Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.2769157	journal	August 2007
Entropy based fingerprint for local crystalline order Piaggi, Pablo M.; Parrinello, Michele The Journal of Chemical Physics, Vol. 147, Issue 11 https://doi.org/10.1063/1.4998408	journal	September 2017
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys Mendelev, M. I.; Sun, Y.; Zhang, F. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5131500	journal	December 2019
Ductile crystalline-amorphous nanolaminates Wang, Y.; Li, J.; Hamza, A. V. Proceedings of the National Academy of Sciences, Vol. 104, Issue 27 https://doi.org/10.1073/pnas.0702344104	journal	June 2007
Soft spots and their structural signature in a metallic glass Ding, Jun; Patinet, Sylvain; Falk, Michael L. Proceedings of the National Academy of Sciences, Vol. 111, Issue 39 https://doi.org/10.1073/pnas.1412095111	journal	September 2014
Local atomic arrangements in polytetrahedral materials Borodin, V. A. Philosophical Magazine A, Vol. 79, Issue 8 https://doi.org/10.1080/01418619908210398	journal	August 1999
Making glassy solids ductile at room temperature by imparting flexibility into their amorphous structure Fan, Zhao; Ding, Jun; Ma, Evan Materials Research Letters, Vol. 6, Issue 10 https://doi.org/10.1080/21663831.2018.1503198	journal	August 2018
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Liquid-glass transition, a free-volume approach Cohen, Morrel H.; Grest, G. S. Physical Review B, Vol. 20, Issue 3 https://doi.org/10.1103/PhysRevB.20.1077	journal	August 1979
Relationship between structure, dynamics, and mechanical properties in metallic glass-forming alloys Cheng, Y. Q.; Sheng, H. W.; Ma, E. Physical Review B, Vol. 78, Issue 1 https://doi.org/10.1103/PhysRevB.78.014207	journal	July 2008
Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass Zhang, Y.; Zhang, F.; Wang, C. Z. Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevB.91.064105	journal	February 2015
Correlating the properties of amorphous silicon with its flexibility volume Fan, Zhao; Ding, Jun; Li, Qing-Jie Physical Review B, Vol. 95, Issue 14 https://doi.org/10.1103/PhysRevB.95.144211	journal	April 2017
Dynamics of viscoplastic deformation in amorphous solids Falk, M. L.; Langer, J. S. Physical Review E, Vol. 57, Issue 6 https://doi.org/10.1103/PhysRevE.57.7192	journal	June 1998
The Role of a Bilayer Interfacial Phase on Liquid Metal Embrittlement Luo, J.; Cheng, H.; Asl, K. M. Science, Vol. 333, Issue 6050 https://doi.org/10.1126/science.1208774	journal	September 2011
Tracking the sliding of grain boundaries at the atomic scale Wang, Lihua; Zhang, Yin; Zeng, Zhi Science, Vol. 375, Issue 6586 https://doi.org/10.1126/science.abm2612	journal	March 2022
Rheology and Ultrasonic Properties of Metallic Glass-Forming Liquids: A Potential Energy Landscape Perspective Johnson, William L.; Demetriou, Marios D.; Harmon, John S. MRS Bulletin, Vol. 32, Issue 8 https://doi.org/10.1557/mrs2007.127	journal	August 2007
Shear-Transformation Zone Activation during Loading and Unloading in Nanoindentation of Metallic Glasses Avila, Karina E.; Küchemann, Stefan; Alabd Alhafez, Iyad Materials, Vol. 12, Issue 9 https://doi.org/10.3390/ma12091477	journal	May 2019
Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites Wu, Wen-Ping; Şopu, Daniel; Eckert, Jürgen Materials, Vol. 14, Issue 11 https://doi.org/10.3390/ma14112756	journal	May 2021
Making glassy solids ductile at room temperature by imparting flexibility into their amorphous structure [Supplemental Data] Fan, Zhao; Ding, Jun; Ma, Evan figshare-Supplementary information for journal article at DOI: 10.1080/21663831.2018.1503198, 6 files https://doi.org/10.6084/m9.figshare.6945608.v2	fileset	August 2018

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36 MATERIALS SCIENCE
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Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions

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