Topological grain boundary segregation transitions

Devulapalli, Vivek; Chen, Enze; Brink, Tobias; Frolov, Timofey; Liebscher, Christian H.

doi:10.1126/science.adq4147

Title: Topological grain boundary segregation transitions

Journal Article · 24 October 2024 · Science

DOI: https://doi.org/10.1126/science.adq4147 · OSTI ID:2504638

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Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf (Germany)
Stanford Univ., CA (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf (Germany); Ruhr Univ., Bochum (Germany)

Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. Here, we combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (“cages”) that form robust building blocks of distinct GB phases. Owing to their five-fold symmetry, the iron cages cluster and assemble into hierarchical GB phases characterized by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of iron at the GB that is accommodated by the phase transitions.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: German Research Foundation (DFG); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2504638

Report Number(s):: LLNL--JRNL-863893; 1097144

Journal Information:: Science, Journal Name: Science Journal Issue: 6720 Vol. 386; ISSN 0036-8075

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

Grain boundary segregation, two dimensional compound formation, and precipitation Guttmann, Michel Metallurgical Transactions A, Vol. 8, Issue 9 https://doi.org/10.1007/BF02642852	journal	September 1977
The Fe−Ti (Iron-Titanium) system Murray, Joanne L. Bulletin of Alloy Phase Diagrams, Vol. 2, Issue 3 https://doi.org/10.1007/BF02868286	journal	December 1981
Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties Stein, Frank; Leineweber, Andreas Journal of Materials Science, Vol. 56, Issue 9 https://doi.org/10.1007/s10853-020-05509-2	journal	December 2020
Solidification of Metallic Alloys: Does the Structure of the Liquid Matter? Rappaz, M.; Jarry, Ph.; Kurtuldu, G. Metallurgical and Materials Transactions A, Vol. 51, Issue 6 https://doi.org/10.1007/s11661-020-05770-9	journal	May 2020
Grain boundary structural transformations induced by solute segregation Sickafus, K. E.; Sass, S. L. Acta Metallurgica, Vol. 35, Issue 1 https://doi.org/10.1016/0001-6160(87)90214-8	journal	January 1987
Topologically close-packed structures of transition metal alloys Sinha, Ashok K. Progress in Materials Science, Vol. 15, Issue 2 https://doi.org/10.1016/0079-6425(72)90002-3	journal	January 1972
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
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
Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2 Šlapáková, M.; Zendegani, A.; Liebscher, C. H. Acta Materialia, Vol. 183 https://doi.org/10.1016/j.actamat.2019.11.004	journal	January 2020
Arrangement of polyhedral units for [0001]-symmetrical tilt grain boundaries in zinc oxide Inoue, Kazutoshi; Roh, Ji-Young; Kawahara, Kazuaki Acta Materialia, Vol. 212 https://doi.org/10.1016/j.actamat.2021.116864	journal	June 2021
Microstructure, grain boundary evolution and anisotropic Fe segregation in (0001) textured Ti thin films Devulapalli, Vivek; Hans, Marcus; Sukumar, Prithiv T. Acta Materialia, Vol. 238 https://doi.org/10.1016/j.actamat.2022.118180	journal	October 2022
Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces Raabe, D.; Herbig, M.; Sandlöbes, S. Current Opinion in Solid State and Materials Science, Vol. 18, Issue 4 https://doi.org/10.1016/j.cossms.2014.06.002	journal	August 2014
The role of grain boundary energy in grain boundary complexion transitions Rohrer, Gregory S. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.03.001	journal	October 2016
Layering transitions at grain boundaries Rickman, J. M.; Luo, J. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.04.003	journal	October 2016
Grain boundary complexions in multicomponent alloys: Challenges and opportunities Zhou, Naixie; Hu, Tao; Luo, Jian Current Opinion in Solid State and Materials Science, Vol. 20, Issue 5 https://doi.org/10.1016/j.cossms.2016.05.001	journal	October 2016
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Solid-state wetting transitions at grain boundaries Wynblatt, Paul; Chatain, Dominique Materials Science and Engineering: A, Vol. 495, Issue 1-2 https://doi.org/10.1016/j.msea.2007.09.091	journal	November 2008
Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems Sa, I.; Lee, B. Scripta Materialia, Vol. 59, Issue 6 https://doi.org/10.1016/j.scriptamat.2008.05.007	journal	September 2008
A grain boundary phase transition in Si–Au Ma, Shuailei; Meshinchi Asl, Kaveh; Tansarawiput, Chookiat Scripta Materialia, Vol. 66, Issue 5 https://doi.org/10.1016/j.scriptamat.2011.10.011	journal	March 2012
First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations Hu, Chongze; Luo, Jian Scripta Materialia, Vol. 158 https://doi.org/10.1016/j.scriptamat.2018.08.017	journal	January 2019
Atom-resolved imaging of ordered defect superstructures at individual grain boundaries Wang, Zhongchang; Saito, Mitsuhiro; McKenna, Keith P. Nature, Vol. 479, Issue 7373 https://doi.org/10.1038/nature10593	journal	November 2011
Structural phase transformations in metallic grain boundaries Frolov, Timofey; Olmsted, David L.; Asta, Mark Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2919	journal	May 2013
Precipitation of binary quasicrystals along dislocations Yang, Zhiqing; Zhang, Lifeng; Chisholm, Matthew F. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03250-8	journal	February 2018
Grain boundary structural transformation induced by co-segregation of aliovalent dopants Futazuka, Toshihiro; Ishikawa, Ryo; Shibata, Naoya Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-32935-4	journal	September 2022
Incommensurate grain-boundary atomic structure Seki, Takehito; Futazuka, Toshihiro; Morishige, Nobusato Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-43536-0	journal	December 2023
Grand canonically optimized grain boundary phases in hexagonal close-packed titanium Chen, Enze; Heo, Tae Wook; Wood, Brandon C. Nature Communications, Vol. 15, Issue 1 https://doi.org/10.1038/s41467-024-51330-9	journal	August 2024
Grain boundary complexions: The interplay of premelting, prewetting, and multilayer adsorption Luo, Jian Applied Physics Letters, Vol. 95, Issue 7 https://doi.org/10.1063/1.3212733	journal	August 2009
On the tilt grain boundaries in hcp Ti with [0001] orientation Wang, Y. C.; Ye, H. Q. Philosophical Magazine A, Vol. 75, Issue 1 https://doi.org/10.1080/01418619708210294	journal	January 1997
HAADF-STEM observations of aΣ13 grain boundary in α-Al₂O₃from two orthogonal directions Azuma, S.; Shibata, N.; Findlay, S. D. Philosophical Magazine Letters, Vol. 90, Issue 8 https://doi.org/10.1080/09500831003630765	journal	August 2010
Atomic-resolution observations of silver segregation in a [111] tilt grain boundary in copper Langenohl, Lena; Brink, Tobias; Richter, Gunther Physical Review B, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevB.107.134112	journal	April 2023
New icosahedral phases in Ti–transition-metal alloys Kelton, K. F.; Gibbons, P. C.; Sabes, P. N. Physical Review B, Vol. 38, Issue 11 https://doi.org/10.1103/PhysRevB.38.7810	journal	October 1988
Diffuse interface model for structural transitions of grain boundaries Tang, Ming; Carter, W. Craig; Cannon, Rowland M. Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/PhysRevB.73.024102	journal	January 2006
Diffusion and segregation of silver in copper Σ 5(310) grain boundary Divinski, Sergiy V.; Edelhoff, Henning; Prokofjev, Sergei Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144104	journal	April 2012
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Sadigh, Babak; Erhart, Paul; Stukowski, Alexander Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.184203	journal	May 2012
Grain-boundary structural transformation induced by geometry and chemistry Sato, Yukio; Roh, Ji-Young; Ikuhara, Yuichi Physical Review B, Vol. 87, Issue 14 https://doi.org/10.1103/PhysRevB.87.140101	journal	April 2013
Segregation-induced phase transformations in grain boundaries Frolov, T.; Asta, M.; Mishin, Y. Physical Review B, Vol. 92, Issue 2 https://doi.org/10.1103/PhysRevB.92.020103	journal	July 2015
First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary Yang, Shengfeng; Zhou, Naixie; Zheng, Hui Physical Review Letters, Vol. 120, Issue 8 https://doi.org/10.1103/PhysRevLett.120.085702	journal	February 2018
Impurity-Induced Structural Transformation of a MgO Grain Boundary Yan, Y.; Chisholm, M. F.; Duscher, G. Physical Review Letters, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevLett.81.3675	journal	October 1998
Grain Boundary Transitions in Binary Alloys Tang, Ming; Carter, W. Craig; Cannon, Rowland M. Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevLett.97.075502	journal	August 2006
Complex alloy structures regarded as sphere packings. I. Definitions and basic principles Frank, F. C.; Kasper, J. S. Acta Crystallographica, Vol. 11, Issue 3 https://doi.org/10.1107/S0365110X58000487	journal	March 1958
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
Periodic Segregation of Solute Atoms in Fully Coherent Twin Boundaries Nie, J. F.; Zhu, Y. M.; Liu, J. Z. Science, Vol. 340, Issue 6135 https://doi.org/10.1126/science.1229369	journal	May 2013
Geometric Frustration of Icosahedron in Metallic Glasses Hirata, A.; Kang, L. J.; Fujita, T. Science, Vol. 341, Issue 6144 https://doi.org/10.1126/science.1232450	journal	July 2013
Segregation-induced ordered superstructures at general grain boundaries in a nickel-bismuth alloy Yu, Zhiyang; Cantwell, Patrick R.; Gao, Qin Science, Vol. 358, Issue 6359 https://doi.org/10.1126/science.aam8256	journal	October 2017
Ultrahigh-strength and ductile superlattice alloys with nanoscale disordered interfaces Yang, T.; Zhao, Y. L.; Li, W. P. Science, Vol. 369, Issue 6502 https://doi.org/10.1126/science.abb6830	journal	July 2020

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