Grain size dependencies of intergranular solute segregation in nanocrystalline materials

Tuchinda, Nutth; Schuh, Christopher A.

doi:10.1016/j.actamat.2021.117614

Title: Grain size dependencies of intergranular solute segregation in nanocrystalline materials

Journal Article · 30 December 2021 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2021.117614 · OSTI ID:1976783

Tuchinda, Nutth ^[1]; Schuh, Christopher A. ^[2]

Massachusetts Institute of Technology (MIT), Cambridge, MA (United States); OSTI
Massachusetts Institute of Technology (MIT), Cambridge, MA (United States)

Grain boundary segregation is of increasing importance for stabilizing nanocrystalline alloys, and while segregation is typically modeled as a scale-independent phenomenon, at the finest nanocrystalline grain sizes there are several sources of grain size dependence. Here we provide quantitative detail on two grain size dependencies not previously elaborated, both of which arise from the spectrality of intergranular segregation sites. The first of these arises because a change in grain size affects which portions of the segregation spectrum are occupied by the solutes, with no change in the shape or nature of the spectrum itself. The second of these arises from the presence of higher-order grain junctions, which have unique segregation behaviors and an increasing relative presence at finer grain sizes. This paper uses molecular statics to quantify these size dependencies in detail for the case of an Al(Mg) binary alloy. Together, these two effects combined have a significant effect on the effective McLean segregation energy of more than 6 kJ/mol (from approximately -18.5 kJ/mol at 5 nm to -12.5 kJ/mol at more than 40 nm), with the majority of grain size dependence arising from the spectrality of segregation sites.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Massachusetts Institute of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Anandamahidol Foundation Scholarship

Grant/Contract Number:: SC0020180

OSTI ID:: 1976783

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 226; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Early segregation and precipitation at triple junction in an alumina-forming austenitic steel Wen, Hongyuan; Zhao, Bingbing; Zhou, Jian Materials Letters, Vol. 283 https://doi.org/10.1016/j.matlet.2020.128802	journal	January 2021
On the contribution of triple junctions to the structure and properties of nanocrystalline materials Palumbo, G.; Thorpe, S. J.; Aust, K. T. Scripta Metallurgica et Materialia, Vol. 24, Issue 7 https://doi.org/10.1016/0956-716X(90)90354-J	journal	July 1990
Investigation of Interfaces by Atom Probe Tomography Balogh, Zoltán; Stender, Patrick; Chellali, Mohammed Reda Metallurgical and Materials Transactions A, Vol. 44, Issue 10 https://doi.org/10.1007/s11661-012-1517-6	journal	November 2012
Statistical applications of the multivariate skew normal distribution Azzalini, A.; Capitanio, A. Journal of the Royal Statistical Society: Series B (Statistical Methodology), Vol. 61, Issue 3 https://doi.org/10.1111/1467-9868.00194	journal	August 1999
Measuring grain-boundary segregation in nanocrystalline alloys: direct validation of statistical techniques using atom probe tomography Detor, A. J.; Miller, M. K.; Schuh, C. A. Philosophical Magazine Letters, Vol. 87, Issue 8 https://doi.org/10.1080/09500830701400125	journal	June 2007
Improved representations of misorientation information for grain boundary science and engineering Patala, Srikanth; Mason, Jeremy K.; Schuh, Christopher A. Progress in Materials Science, Vol. 57, Issue 8 https://doi.org/10.1016/j.pmatsci.2012.04.002	journal	November 2012
Solute segregation and thermal stability of nanocrystalline solid solution systems Tang, Fawei; Liu, Xuemei; Wang, Haibin Nanoscale, Vol. 11, Issue 4 https://doi.org/10.1039/C8NR09782H	journal	January 2019
Grain boundary segregation, solute drag and abnormal grain growth Kim, Seong Gyoon; Park, Yong Bum Acta Materialia, Vol. 56, Issue 15 https://doi.org/10.1016/j.actamat.2008.04.007	journal	September 2008
Tracking Microstructure of Crystalline Materials: A Post-Processing Algorithm for Atomistic Simulations Panzarino, Jason F.; Rupert, Timothy J. JOM, Vol. 66, Issue 3 https://doi.org/10.1007/s11837-013-0831-9	journal	January 2014
Implementing molecular dynamics on hybrid high performance computers—Three-body potentials Brown, W. Michael; Yamada, Masako Computer Physics Communications, Vol. 184, Issue 12 https://doi.org/10.1016/j.cpc.2013.08.002	journal	December 2013
Alloy effects in nanostructures Weissmüller, J. Nanostructured Materials, Vol. 3, Issue 1-6 https://doi.org/10.1016/0965-9773(93)90088-S	journal	January 1993
Phosphorus segregation in nanocrystalline Ni–3.6 at.% P alloy investigated with the tomographic atom probe (TAP) Färber, B.; Cadel, E.; Menand, A. Acta Materialia, Vol. 48, Issue 3 https://doi.org/10.1016/S1359-6454(99)00397-3	journal	February 2000
The impurity-drag effect in grain boundary motion Cahn, John W. Acta Metallurgica, Vol. 10, Issue 9 https://doi.org/10.1016/0001-6160(62)90092-5	journal	September 1962
Design of Stable Nanocrystalline Alloys Chookajorn, T.; Murdoch, H. A.; Schuh, C. A. Science, Vol. 337, Issue 6097 https://doi.org/10.1126/science.1224737	journal	August 2012
On the theory of impurity controlled grain boundary motion Lücke, K.; Stüwe, H. P. Acta Metallurgica, Vol. 19, Issue 10 https://doi.org/10.1016/0001-6160(71)90041-1	journal	October 1971
Grain boundary segregation and thermodynamically stable binary nanocrystalline alloys Trelewicz, Jason R.; Schuh, Christopher A. Physical Review B, Vol. 79, Issue 9 https://doi.org/10.1103/PhysRevB.79.094112	journal	March 2009
Duplex nanocrystalline alloys: Entropic nanostructure stabilization and a case study on W–Cr Chookajorn, Tongjai; Park, Mansoo; Schuh, Christopher A. Journal of Materials Research, Vol. 30, Issue 2 https://doi.org/10.1557/jmr.2014.385	journal	January 2015
Robust structural identification via polyhedral template matching Larsen, Peter Mahler; Schmidt, Søren; Schiøtz, Jakob Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 5 https://doi.org/10.1088/0965-0393/24/5/055007	journal	May 2016
Gallium-enhanced phase contrast in atom probe tomography of nanocrystalline and amorphous Al–Mn alloys Ruan, Shiyun; Torres, Karen L.; Thompson, Gregory B. Ultramicroscopy, Vol. 111, Issue 8 https://doi.org/10.1016/j.ultramic.2011.01.026	journal	July 2011
Atomic Scale Structural Effects on Solute-Atom Segregation at Grain Boundaries Rittner, J. D.; Udler, D.; Seidman, D. N. Physical Review Letters, Vol. 74, Issue 7 https://doi.org/10.1103/PhysRevLett.74.1115	journal	February 1995
Effect of grain size on grain boundary segregation Ishida, K. Journal of Alloys and Compounds, Vol. 235, Issue 2 https://doi.org/10.1016/0925-8388(95)02094-2	journal	March 1996
Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals O’Brien, C. J.; Barr, C. M.; Price, P. M. Journal of Materials Science, Vol. 53, Issue 4 https://doi.org/10.1007/s10853-017-1706-1	journal	October 2017
Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys Mendelev, M. I.; Asta, M.; Rahman, M. J. Philosophical Magazine, Vol. 89, Issue 34-36 https://doi.org/10.1080/14786430903260727	journal	December 2009
Grain boundary segregation engineering and austenite reversion turn embrittlement into toughness: Example of a 9 wt.% medium Mn steel Kuzmina, Margarita; Ponge, Dirk; Raabe, Dierk Acta Materialia, Vol. 86 https://doi.org/10.1016/j.actamat.2014.12.021	journal	March 2015
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters Honeycutt, J. Dana.; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963 https://doi.org/10.1021/j100303a014	journal	September 1987
Structure identification methods for atomistic simulations of crystalline materials Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 4 https://doi.org/10.1088/0965-0393/20/4/045021	journal	May 2012
Study the grain boundary triple junction segregation of phosphorus in a nickel-base alloy using energy dispersive X-ray spectroscopy on a transmission electron microscope Tian, Jinsen; Chiu, Yu-Lung Materials Characterization, Vol. 148 https://doi.org/10.1016/j.matchar.2018.12.021	journal	February 2019
Nano-scale grain growth inhibited by reducing grain boundary energy through solute segregation Liu, Feng; Kirchheim, Reiner Journal of Crystal Growth, Vol. 264, Issue 1-3 https://doi.org/10.1016/j.jcrysgro.2003.12.021	journal	March 2004
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
Atomsk: A tool for manipulating and converting atomic data files Hirel, Pierre Computer Physics Communications, Vol. 197 https://doi.org/10.1016/j.cpc.2015.07.012	journal	December 2015
Embedded-atom study of grain boundary segregation and grain boundary free energy in nanosized iron–chromium tricrystals Eich, S. M.; Schmitz, G. Acta Materialia, Vol. 147 https://doi.org/10.1016/j.actamat.2018.01.006	journal	April 2018
Segregation of Bismuth to Triple Junctions in Copper Yin, K. -M.; King, A. H.; Hsieh, T. E. Microscopy and Microanalysis, Vol. 3, Issue 5 https://doi.org/10.1017/S1431927697970318	journal	September 1997
Solute drag in grain boundary migration and phase transformations Hillert, Mats Acta Materialia, Vol. 52, Issue 18 https://doi.org/10.1016/j.actamat.2004.07.032	journal	October 2004
Learning grain boundary segregation energy spectra in polycrystals Wagih, Malik; Larsen, Peter M.; Schuh, Christopher A. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-20083-6	journal	December 2020
Texture Analysis with MTEX – Free and Open Source Software Toolbox Bachmann, F.; Hielscher, Ralf; Schaeben, Helmut Solid State Phenomena, Vol. 160 https://doi.org/10.4028/www.scientific.net/SSP.160.63	journal	February 2010
Grain boundary decohesion by nanoclustering Ni and Cr separately in CrMnFeCoNi high-entropy alloys Ming, Kaisheng; Li, Linlin; Li, Zhiming Science Advances, Vol. 5, Issue 12 https://doi.org/10.1126/sciadv.aay0639	journal	December 2019
Sulfur segregation to grain boundaries in Ni3Al and Ni3(AI,Ti) alloys White, C. L.; Stein, D. F. Metallurgical Transactions A, Vol. 9, Issue 1 https://doi.org/10.1007/BF02647165	journal	January 1978
Spectrum of grain boundary segregation energies in a polycrystal Wagih, Malik; Schuh, Christopher A. Acta Materialia, Vol. 181 https://doi.org/10.1016/j.actamat.2019.09.034	journal	December 2019
Grain boundary segregation, chemical ordering and stability of nanocrystalline alloys: Atomistic computer simulations in the Ni–W system Detor, A.; Schuh, C. Acta Materialia, Vol. 55, Issue 12 https://doi.org/10.1016/j.actamat.2007.03.024	journal	July 2007
Nanocrystalline Materials at Equilibrium: A Thermodynamic Review Kalidindi, Arvind R.; Chookajorn, Tongjai; Schuh, Christopher A. JOM, Vol. 67, Issue 12 https://doi.org/10.1007/s11837-015-1636-9	journal	September 2015
Thermodynamics of stable nanocrystalline alloys: A Monte Carlo analysis Chookajorn, Tongjai; Schuh, Christopher A. Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.064102	journal	February 2014
Solute–grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modeling Karkina, L. E.; Karkin, I. N.; Kuznetsov, A. R. Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.10.007	journal	February 2016
Triple junction segregation in nanocrystalline multilayers Stender, P.; Balogh, Z.; Schmitz, G. Physical Review B, Vol. 83, Issue 12 https://doi.org/10.1103/PhysRevB.83.121407	journal	March 2011
Stability of nanocrystalline metals: The role of grain-boundary chemistry and structure Schuh, Christopher A.; Lu, Ke MRS Bulletin, Vol. 46, Issue 3 https://doi.org/10.1557/s43577-021-00055-x	journal	March 2021
Atomistic study of grain-boundary segregation and grain-boundary diffusion in Al-Mg alloys Koju, R. K.; Mishin, Y. Acta Materialia, Vol. 201 https://doi.org/10.1016/j.actamat.2020.10.029	journal	December 2020
Stability criteria for nanocrystalline alloys Kalidindi, Arvind R.; Schuh, Christopher A. Acta Materialia, Vol. 132 https://doi.org/10.1016/j.actamat.2017.03.029	journal	June 2017
Nanoscale segregation behavior and high-temperature stability of nanocrystalline W–20at.% Ti Chookajorn, Tongjai; Schuh, Christopher A. Acta Materialia, Vol. 73 https://doi.org/10.1016/j.actamat.2014.03.039	journal	July 2014
Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions Wagih, Malik; Schuh, Christopher A. Acta Materialia, Vol. 199 https://doi.org/10.1016/j.actamat.2020.08.022	journal	October 2020
Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al–Pb alloys Purohit, Y.; Sun, L.; Irving, D. L. Materials Science and Engineering: A, Vol. 527, Issue 7-8 https://doi.org/10.1016/j.msea.2009.11.034	journal	March 2010
The theory of grain boundary segregation in terms of surface adsorption analogues Hondros, E. D.; Seah, M. P. Metallurgical Transactions A, Vol. 8, Issue 9 https://doi.org/10.1007/BF02642850	journal	September 1977
Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh Brown, W. Michael; Kohlmeyer, Axel; Plimpton, Steven J. Computer Physics Communications, Vol. 183, Issue 3 https://doi.org/10.1016/j.cpc.2011.10.012	journal	March 2012
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
On the persistence of four-fold triple line nodes in nanostructured materials Wang, Ning; Palumbo, G.; Wang, Zhirui Scripta Metallurgica et Materialia, Vol. 28, Issue 2 https://doi.org/10.1016/0956-716X(93)90572-A	journal	January 1993
Ab initio modelling of solute segregation energies to a general grain boundary Huber, Liam; Grabowski, Blazej; Militzer, Matthias Acta Materialia, Vol. 132 https://doi.org/10.1016/j.actamat.2017.04.024	journal	June 2017
A machine learning approach to model solute grain boundary segregation Huber, Liam; Hadian, Raheleh; Grabowski, Blazej npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0122-7	journal	November 2018
Recent trends and open questions in grain boundary segregation Lejček, Pavel; Všianská, Monika; Šob, Mojmír Journal of Materials Research, Vol. 33, Issue 18 https://doi.org/10.1557/jmr.2018.230	journal	July 2018
Implementing molecular dynamics on hybrid high performance computers – short range forces Brown, W. Michael; Wang, Peng; Plimpton, Steven J. Computer Physics Communications, Vol. 182, Issue 4 https://doi.org/10.1016/j.cpc.2010.12.021	journal	April 2011

Similar Records

Hall–Petch strengthening limit through partially active segregation in nanocrystalline Ag-Cu alloys

Journal Article · 2021 · Acta Materialia · OSTI ID:1976780

Sansoz, Frederic; Ke, Xing

Microanalytical characterization of multi-rare earth nanocrystalline magnets by TEM and APT

Journal Article · 2006 · Journal of Applied Physics · OSTI ID:936009

Wu, Y. Q.; Tang, W.; Miller, Michael K; +4 more

Bulk nanocrystalline Al alloys with hierarchical reinforcement structures via grain boundary segregation and complexion formation

Journal Article · 2021 · Acta Materialia · OSTI ID:1843773

Lei, Tianjiao; Shin, Jungho; Gianola, Daniel S.; +1 more

Related Subjects

36 MATERIALS SCIENCE
42 ENGINEERING
grain boundary
triple junction
quadruple node
segregation
nanocrystalline
thermodynamics
atomistic simulation

Title: Grain size dependencies of intergranular solute segregation in nanocrystalline materials

Citation Formats

References (57)

Similar Records

Related Subjects