Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models

Wagih, Malik; Naunheim, Yannick; Lei, Tianjiao; Schuh, Christopher A.

doi:10.1016/j.actamat.2024.119674

Title: Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models

Journal Article · 01 March 2024 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2024.119674 · OSTI ID:2290382

; Naunheim, Yannick; Lei, Tianjiao;

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Grant/Contract Number:: SC0020180

OSTI ID:: 2290382

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 266 Journal Issue: C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (78)

Quantitative predictions of the heat of adsorption of metals on metallic substrates Miedema, A. R.; Dorleijn, J. W. F. Surface Science, Vol. 95, Issue 2-3 https://doi.org/10.1016/0039-6028(80)90189-2	journal	May 1980
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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
Effect of gallium focused ion beam milling on preparation of aluminium thin foils: EFFECT OF GALLIUM FIB MILLING ON PREPARATION OF ALUMINIUM THIN FOILS Unocic, K. A.; Mills, M. J.; Daehn, G. S. Journal of Microscopy, Vol. 240, Issue 3 https://doi.org/10.1111/j.1365-2818.2010.03401.x	journal	November 2010
Measurements of Heats of Mixing in Liquid Gold Binary Alloys Itagaki, Kimio; Yazawa, Akira Journal of the Japan Institute of Metals, Vol. 35, Issue 4 https://doi.org/10.2320/jinstmet1952.35.4_389	journal	January 1971
Learning Grain-Boundary Segregation: From First Principles to Polycrystals Wagih, Malik; Schuh, Christopher A. Physical Review Letters, Vol. 129, Issue 4 https://doi.org/10.1103/PhysRevLett.129.046102	journal	July 2022
Applications of the FIB lift-out technique for TEM specimen preparation Giannuzzi, Lucille A.; Drown, Jennifer L.; Brown, Steve R. Microscopy Research and Technique, Vol. 41, Issue 4 https://doi.org/10.1002/(SICI)1097-0029(19980515)41:4<285::AID-JEMT1>3.0.CO;2-Q	journal	May 1998
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
Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries Rajagopalan, M.; Bhatia, M. A.; Tschopp, M. A. Acta Materialia, Vol. 73 https://doi.org/10.1016/j.actamat.2014.04.011	journal	July 2014
Electronic structures of Au–Al thin-film alloys by high-energy XPS and XANES Piao, H.; McIntyre, N. S.; Beamson, G. Journal of Electron Spectroscopy and Related Phenomena, Vol. 125, Issue 1 https://doi.org/10.1016/S0368-2048(02)00040-3	journal	August 2002
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
The Al−Au (Aluminum-gold) system Murray, J. L.; Okamoto, H.; Massalski, T. B. Bulletin of Alloy Phase Diagrams, Vol. 8, Issue 1 https://doi.org/10.1007/BF02868887	journal	February 1987
Atomistic and machine learning studies of solute segregation in metastable grain boundaries Mahmood, Yasir; Alghalayini, Maher; Martinez, Enrique Scientific Reports, Vol. 12, Issue 1 https://doi.org/10.1038/s41598-022-10566-5	journal	April 2022
Machine-learning interatomic potentials for materials science Mishin, Y. Acta Materialia, Vol. 214 https://doi.org/10.1016/j.actamat.2021.116980	journal	August 2021
Revealing in-plane grain boundary composition features through machine learning from atom probe tomography data Zhou, Xuyang; Wei, Ye; Kühbach, Markus Acta Materialia, Vol. 226 https://doi.org/10.1016/j.actamat.2022.117633	journal	March 2022
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
Solute–vacancy binding in aluminum Wolverton, C. Acta Materialia, Vol. 55, Issue 17 https://doi.org/10.1016/j.actamat.2007.06.039	journal	October 2007
Defect phases – thermodynamics and impact on material properties Korte-Kerzel, Sandra; Hickel, Tilmann; Huber, Liam International Materials Reviews, Vol. 67, Issue 1 https://doi.org/10.1080/09506608.2021.1930734	journal	May 2021
Precipitation in aluminum-gold Von Heimendahl, M. Acta Metallurgica, Vol. 15, Issue 9 https://doi.org/10.1016/0001-6160(67)90175-7	journal	September 1967
Anisotropy of segregation at grain boundaries and surfaces Wynblatt, Paul; Chatain, Dominique Metallurgical and Materials Transactions A, Vol. 37, Issue 9 https://doi.org/10.1007/BF02586096	journal	September 2006
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 Complexion Transitions Cantwell, Patrick R.; Frolov, Timofey; Rupert, Timothy J. Annual Review of Materials Research, Vol. 50, Issue 1 https://doi.org/10.1146/annurev-matsci-081619-114055	journal	July 2020
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
Viewpoint: Can symmetric tilt grain boundaries represent polycrystals? Wagih, Malik; Schuh, Christopher A. Scripta Materialia, Vol. 237 https://doi.org/10.1016/j.scriptamat.2023.115716	journal	December 2023
Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation Matson, Thomas P.; Schuh, Christopher A. Nanomaterials, Vol. 11, Issue 9 https://doi.org/10.3390/nano11092360	journal	September 2021
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Enkovaara, J.; Rostgaard, C.; Mortensen, J. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 25 https://doi.org/10.1088/0953-8984/22/25/253202	journal	June 2010
A precious stone that isn't Cahn, Robert W. Nature, Vol. 396, Issue 6711 https://doi.org/10.1038/25010	journal	December 1998
On the thermal stability and grain boundary segregation in nanocrystalline PtAu alloys Lu, P.; Abdeljawad, F.; Rodriguez, M. Materialia, Vol. 6 https://doi.org/10.1016/j.mtla.2019.100298	journal	June 2019
Accelerating the design of compositionally complex materials via physics-informed artificial intelligence Raabe, Dierk; Mianroodi, Jaber Rezaei; Neugebauer, Jörg Nature Computational Science, Vol. 3, Issue 3 https://doi.org/10.1038/s43588-023-00412-7	journal	March 2023
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
Multiscale simulations in simple metals: A density-functional-based methodology Choly, Nicholas; Lu, Gang; E., Weinan Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRevB.71.094101	journal	March 2005
Machine Learning Interatomic Potentials as Emerging Tools for Materials Science Deringer, Volker L.; Caro, Miguel A.; Csányi, Gábor Advanced Materials, Vol. 31, Issue 46 https://doi.org/10.1002/adma.201902765	journal	September 2019
Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium Pei, Risheng; Xie, Zhuocheng; Yi, Sangbong Scripta Materialia, Vol. 230 https://doi.org/10.1016/j.scriptamat.2023.115432	journal	June 2023
Equilibrium segregation in a ternary solution: A model for temper embrittlement Guttmann, M. Surface Science, Vol. 53, Issue 1 https://doi.org/10.1016/0039-6028(75)90125-9	journal	December 1975
The spectrum of interstitial solute energies in polycrystals Wagih, Malik; Schuh, Christopher A. Scripta Materialia, Vol. 235 https://doi.org/10.1016/j.scriptamat.2023.115631	journal	October 2023
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
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
Computational modeling of grain boundary segregation: A review Hu, Chongze; Dingreville, Rémi; Boyce, Brad L. Computational Materials Science, Vol. 232 https://doi.org/10.1016/j.commatsci.2023.112596	journal	January 2024
Impact of the segregation energy spectrum on the enthalpy and entropy of segregation Scheiber, Daniel; Romaner, Lorenz Acta Materialia, Vol. 221 https://doi.org/10.1016/j.actamat.2021.117393	journal	December 2021
Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions Hu, Yang; Schuler, Jennifer D.; Rupert, Timothy J. Computational Materials Science, Vol. 148 https://doi.org/10.1016/j.commatsci.2018.02.020	journal	June 2018
Study of energy vs misorientation for grain boundaries in gold by crystallite rotation method—II. Tilt boundaries and mixed boundaries Chan, Siu-Wai; Balluffi, R. W. Acta Metallurgica, Vol. 34, Issue 11 https://doi.org/10.1016/0001-6160(86)90164-1	journal	November 1986
Segregation to ∑5 [001] twist grain boundaries in ni-cu alloys Wang, H. Y.; Najafabadi, R.; Srolovitz, D. J. Philosophical Magazine A, Vol. 65, Issue 3 https://doi.org/10.1080/01418619208201541	journal	March 1992
Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag Pan, Zhiliang; Borovikov, Valery; Mendelev, Mikhail I. Modelling and Simulation in Materials Science and Engineering, Vol. 26, Issue 7 https://doi.org/10.1088/1361-651X/aadea3	journal	September 2018
An object-oriented scripting interface to a legacy electronic structure code Bahn, S. R.; Jacobsen, K. W. Computing in Science & Engineering, Vol. 4, Issue 3 https://doi.org/10.1109/5992.998641	journal	January 2002
Real-space grid implementation of the projector augmented wave method Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035109	journal	January 2005
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 properties of elemental metals Zheng, Hui; Li, Xiang-Guo; Tran, Richard Acta Materialia, Vol. 186 https://doi.org/10.1016/j.actamat.2019.12.030	journal	March 2020
Spectroscopic results on the above and below E F electronic structure of T Al 2 , T= Au and Pt Perez, I.; Qi, B.; Liang, G. Physical Review B, Vol. 38, Issue 17 https://doi.org/10.1103/PhysRevB.38.12233	journal	December 1988
Mechanical alloying and milling Suryanarayana, C. Progress in Materials Science, Vol. 46, Issue 1-2, p. 1-184 https://doi.org/10.1016/S0079-6425(99)00010-9	journal	January 2001
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle Swinburne, Thomas D.; Kermode, James R. Physical Review B, Vol. 96, Issue 14 https://doi.org/10.1103/PhysRevB.96.144102	journal	October 2017
Electronic structure of primary solid solutions in metals Friedel, J. Advances in Physics, Vol. 3, Issue 12 https://doi.org/10.1080/00018735400101233	journal	October 1954
Opportunities and Challenges for Machine Learning in Materials Science Morgan, Dane; Jacobs, Ryan Annual Review of Materials Research, Vol. 50, Issue 1 https://doi.org/10.1146/annurev-matsci-070218-010015	journal	July 2020
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
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
Diffusion of gold and copper in aluminum Fujikawa, Shinichiro; Hirano, Kenichi Journal of Japan Institute of Light Metals, Vol. 20, Issue 6 https://doi.org/10.2464/jilm.20.267	journal	January 1970
Grain-boundary energies in gold-copper alloys Milliard, J. E.; Cohen, M.; Averbach, B. L. Acta Metallurgica, Vol. 8, Issue 1 https://doi.org/10.1016/0001-6160(60)90136-X	journal	January 1960
Insights from symmetry: Improving machine-learned models for grain boundary segregation Borges, Y.; Huber, L.; Zapolsky, H. Computational Materials Science, Vol. 232 https://doi.org/10.1016/j.commatsci.2023.112663	journal	January 2024
Structural Relaxation Made Simple Bitzek, Erik; Koskinen, Pekka; Gähler, Franz Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevLett.97.170201	journal	October 2006
Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra Wagih, Malik; Schuh, Christopher A. Acta Materialia, Vol. 217 https://doi.org/10.1016/j.actamat.2021.117177	journal	September 2021
Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures Menon, Vaidehi; Das, Sambit; Gavini, Vikram Acta Materialia, Vol. 264 https://doi.org/10.1016/j.actamat.2023.119515	journal	January 2024
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
Machine learning unifies the modeling of materials and molecules Bartók, Albert P.; De, Sandip; Poelking, Carl Science Advances, Vol. 3, Issue 12 https://doi.org/10.1126/sciadv.1701816	journal	December 2017
Hybrid atomistic simulation methods for materials systems Bernstein, N.; Kermode, J. R.; Csányi, G. Reports on Progress in Physics, Vol. 72, Issue 2 https://doi.org/10.1088/0034-4885/72/2/026501	journal	January 2009
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
Grain size dependencies of intergranular solute segregation in nanocrystalline materials Tuchinda, Nutth; Schuh, Christopher A. Acta Materialia, Vol. 226 https://doi.org/10.1016/j.actamat.2021.117614	journal	March 2022
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
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
Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers Zhou, X. W.; Johnson, R. A.; Wadley, H. N. G. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144113	journal	April 2004
Estimation of grain boundary segregation enthalpy and its role in stable nanocrystalline alloy design Murdoch, Heather A.; Schuh, Christopher A. Journal of Materials Research, Vol. 28, Issue 16 https://doi.org/10.1557/jmr.2013.211	journal	August 2013
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
Twin boundary energetics in pure aluminium Murr, L. E. Acta Metallurgica, Vol. 21, Issue 6 https://doi.org/10.1016/0001-6160(73)90043-6	journal	June 1973
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
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
The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt–Au Barr, Christopher M.; Foiles, Stephen M.; Alkayyali, Malek Nanoscale, Vol. 13, Issue 6 https://doi.org/10.1039/D0NR07180C	journal	January 2021
The vibrational entropy spectra of grain boundary segregation in polycrystals Tuchinda, Nutth; Schuh, Christopher A. Acta Materialia, Vol. 245 https://doi.org/10.1016/j.actamat.2022.118630	journal	February 2023
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
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
Solid-liquid surface energy in the AlMg system Gündüz, M.; Hunt, J. D. Acta Metallurgica, Vol. 37, Issue 7 https://doi.org/10.1016/0001-6160(89)90068-0	journal	July 1989

Similar Records

Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra

Journal Article · 2021 · Acta Materialia · OSTI ID:1853494

Wagih, Malik; Schuh, Christopher A.

Thermodynamics and design of nanocrystalline alloys using grain boundary segregation spectra

Journal Article · 2021 · Acta Materialia · OSTI ID:1811552

Wagih, Malik; Schuh, Christopher A.

Learning grain boundary segregation energy spectra in polycrystals

Journal Article · 2020 · Nature Communications · OSTI ID:1816794

Wagih, Malik; Larsen, Peter M.; Schuh, Christopher A.

Title: Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models

Citation Formats

References (78)

Similar Records

Related Subjects