Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions

Wagih, Malik; Schuh, Christopher A.

doi:10.1016/j.actamat.2020.08.022

Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions

Journal Article · Thu Aug 13 00:00:00 EDT 2020 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2020.08.022· OSTI ID:1658604

Wagih, Malik ^[1]; ^[2]

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

Solute segregation at grain boundaries (GBs) is known to have a profound impact on material properties, and as such is becoming routinely used as an element in alloy design. Beyond the dilute limit, the extent of solute GB segregation is known to be concentration dependent. Using hybrid Monte Carlo/Molecular Statics simulations of Mg segregation in Al, in this work we decouple the two contributions to this composition dependence: (i) spectrality of atomic environments at the boundary and (ii) solute-solute interactions. Although only contribution (ii) is typically considered in the literature, we argue that both contributions are equally important to understand concentration dependence and correctly quantify GB solute segregation in a binary alloy. Finally, a thermodynamic segregation isotherm is outlined that accounts for both the spectrality of grain boundary sites and solute-solute interactions. Unlike classical isotherms like those of McLean or Fowler-Guggenheim, which can be successfully fitted to GB segregation data only over a limited range of composition and temperature, our proposed model is shown to be accurate across the composition-temperature space.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0020180

OSTI ID:: 1658604

Alternate ID(s):: OSTI ID: 1780419

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 199; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (52)

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
The spectrum of binding energies approach to grain boundary segregation White, C. L.; Coghlan, W. A. Metallurgical Transactions A, Vol. 8, Issue 9 https://doi.org/10.1007/BF02642853	journal	September 1977
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
Stabilization of nanocrystalline grain sizes by solute additions Koch, C. C.; Scattergood, R. O.; Darling, K. A. Journal of Materials Science, Vol. 43, Issue 23-24 https://doi.org/10.1007/s10853-008-2870-0	journal	December 2008
Effect of solute interaction on interfacial segregation and grain boundary embrittlement in binary alloys Lejček, Pavel Journal of Materials Science, Vol. 48, Issue 6 https://doi.org/10.1007/s10853-012-7048-0	journal	December 2012
Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron Rajagopalan, M.; Tschopp, M. A.; Solanki, K. N. JOM, Vol. 66, Issue 1 https://doi.org/10.1007/s11837-013-0807-9	journal	November 2013
An atomistic study of tilt grain boundaries with substitutional impurities Sutton, A. P.; Vitek, V. Acta Metallurgica, Vol. 30, Issue 11 https://doi.org/10.1016/0001-6160(82)90105-5	journal	November 1982
Grain boundary segregation and transformations in Bi-doped polycrystalline copper Menyhard, M.; Blum, B.; McMahon, C. J. Acta Metallurgica, Vol. 37, Issue 2 https://doi.org/10.1016/0001-6160(89)90238-1	journal	February 1989
Segregation and diffusion of hydrogen in grain boundaries of palladium Mütschele, T.; Kirchheim, R. Scripta Metallurgica, Vol. 21, Issue 2 https://doi.org/10.1016/0036-9748(87)90423-6	journal	February 1987
Calculation of the anisotropy of equilibrium surface composition in metallic solid solutions using the embedded atom method Steigerwald, Daniel A.; Wynblatt, Paul Surface Science, Vol. 193, Issue 1-2 https://doi.org/10.1016/0039-6028(88)90337-8	journal	January 1988
Hydrogen solubility and diffusivity in defective and amorphous metals Kirchheim, R. Progress in Materials Science, Vol. 32, Issue 4 https://doi.org/10.1016/0079-6425(88)90010-2	journal	January 1988
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
Segregation enthalpies of phosphorus, carbon and silicon at {013} and {012} symmetrical tilt grain boundaries in an Fe-3.5 at.% Si alloy Lejček, P.; Hofmann, S. Acta Metallurgica et Materialia, Vol. 39, Issue 10 https://doi.org/10.1016/0956-7151(91)90026-W	journal	October 1991
Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy—I. Results Seki, A.; Seidman, D. N.; Oh, Y. Acta Metallurgica et Materialia, Vol. 39, Issue 12 https://doi.org/10.1016/0956-7151(91)90051-2	journal	December 1991
Monte Carlo simulations of segregation at [001] twist boundaries in a Pt(Au) alloy—II. Discussion Seki, A.; Seidman, D. N.; Oh, Y. Acta Metallurgica et Materialia, Vol. 39, Issue 12 https://doi.org/10.1016/0956-7151(91)90052-3	journal	December 1991
Atomistic vs phenomenological approaches to grain boundary segregation: Computer modeling of CuAg alloys Menyhard, M.; Yan, Min; Vitek, V. Acta Metallurgica et Materialia, Vol. 42, Issue 8 https://doi.org/10.1016/0956-7151(94)90219-4	journal	August 1994
On the boron effect in FeAl (B2) intermetallic alloys Fraczkiewicz, Anna; Gay, Anne-Sophie; Biscondi, Michel Materials Science and Engineering: A, Vol. 258, Issue 1-2 https://doi.org/10.1016/S0921-5093(98)00923-X	journal	December 1998
Grain coarsening inhibited by solute segregation Kirchheim, Reiner Acta Materialia, Vol. 50, Issue 2 https://doi.org/10.1016/S1359-6454(01)00338-X	journal	January 2002
Solute-atom segregation to 〈110〉 symmetric tilt grain boundaries Rittner, J. D.; Seidman, D. N. Acta Materialia, Vol. 45, Issue 8 https://doi.org/10.1016/S1359-6454(97)00002-5	journal	August 1997
Solute segregation at [001] tilt boundaries in dilute f.c.c. alloys Udler, D.; Seidman, D. N. Acta Materialia, Vol. 46, Issue 4 https://doi.org/10.1016/S1359-6454(97)00297-8	journal	February 1998
Grain-boundary segregation in Al–10%Mg alloys at hot working temperatures Liu, X. -Y.; Adams, J. B. Acta Materialia, Vol. 46, Issue 10 https://doi.org/10.1016/S1359-6454(98)00038-X	journal	June 1998
Bismuth segregation at copper grain boundaries Alber, U.; Müllejans, H.; Rühle, M. Acta Materialia, Vol. 47, Issue 15-16 https://doi.org/10.1016/S1359-6454(99)00265-7	journal	November 1999
Temperature dependence of the grain boundary segregation of Bi in Cu polycrystals Chang, L. -S.; Rabkin, E.; Straumal, B. Scripta Materialia, Vol. 37, Issue 6 https://doi.org/10.1016/S1359-6462(97)00171-1	journal	September 1997
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
Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg Huber, Liam; Rottler, Jörg; Militzer, Matthias Acta Materialia, Vol. 80 https://doi.org/10.1016/j.actamat.2014.07.047	journal	November 2014
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
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
Development of a segregation model beyond McLean based on atomistic simulations Krauß, T.; Eich, S. M. Acta Materialia, Vol. 187 https://doi.org/10.1016/j.actamat.2020.01.031	journal	April 2020
Role of grain boundary character and its evolution on interfacial solute segregation behavior in nanocrystalline Ni-P Gupta, Ankit; Zhou, Xuyang; Thompson, Gregory B. Acta Materialia, Vol. 190 https://doi.org/10.1016/j.actamat.2020.03.012	journal	May 2020
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
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
Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results Lejček, Pavel; Šob, Mojmír; Paidar, Václav Progress in Materials Science, Vol. 87 https://doi.org/10.1016/j.pmatsci.2016.11.001	journal	June 2017
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
The electrical properties of polycrystalline silicon films Seto, John Y. W. Journal of Applied Physics, Vol. 46, Issue 12 https://doi.org/10.1063/1.321593	journal	December 1975
Thermodynamics and structural aspects of grain boundary segregation Lejček, Pavel; Hofmann, Siegfried Critical Reviews in Solid State and Materials Sciences, Vol. 20, Issue 1 https://doi.org/10.1080/10408439508243544	journal	January 1995
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 Seah, M. P. Journal of Physics F: Metal Physics, Vol. 10, Issue 6 https://doi.org/10.1088/0305-4608/10/6/006	journal	June 1980
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
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
Calculation of grain-boundary segregation in Ni-Cu alloys Foiles, Stephen M. Physical Review B, Vol. 40, Issue 17 https://doi.org/10.1103/PhysRevB.40.11502	journal	December 1989
Intergranular segregation and ordering effect: A mixed Monte Carlo mean-field approach Creuze, Jérôme; Berthier, Fabienne; Tétot, Robert Physical Review B, Vol. 62, Issue 4 https://doi.org/10.1103/PhysRevB.62.2813	journal	July 2000
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
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
Chemistry of solid–solid interfaces — A review of its characterization, theory, and relevance to materials science Seah, M. P. Journal of Vacuum Science and Technology, Vol. 17, Issue 1 https://doi.org/10.1116/1.570464	journal	January 1980
Grain Boundary Strengthening in Alumina by Rare Earth Impurities Buban, J. P. Science, Vol. 311, Issue 5758 https://doi.org/10.1126/science.1119839	journal	January 2006
The Phase Behavior of Interfaces Harmer, M. P. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1204204	journal	April 2011
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
Hydrogen Embrittlement of Metals: Atomic hydrogen from a variety of sources reduces the ductility of many metals Rogers, H. C. Science, Vol. 159, Issue 3819 https://doi.org/10.1126/science.159.3819.1057	journal	March 1968
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
Subnanoscale Studies of Segregation at Grain Boundaries: Simulations and Experiments Seidman, David N. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.011602.095455	journal	August 2002
Influence of a variety of grain boundary structures on grain boundary segregation. Suzuki, Shigeru ISIJ International, Vol. 30, Issue 11 https://doi.org/10.2355/isijinternational.30.1000	journal	January 1990
Applied Thermodynamics: Grain Boundary Segregation Lejček, Pavel; Zheng, Lei; Hofmann, Siegfried Entropy, Vol. 16, Issue 3 https://doi.org/10.3390/e16031462	journal	March 2014

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