Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?

Wagih, Malik; Schuh, Christopher A.

doi:10.1016/j.scriptamat.2023.115716

Title: Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?

Journal Article · 30 November 2023 · Scripta Materialia

DOI: https://doi.org/10.1016/j.scriptamat.2023.115716 · OSTI ID:1996846

;

Not Available

View Journal Article

Cite

Export

Save

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

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

Grant/Contract Number:: SC0020180

OSTI ID:: 1996846

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (73)

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
Importance of coordination number and bond length in titanium revealed by electronic structure investigations: Importance of coordination number and bond length in titanium Huang, Liang-Feng; Grabowski, Blazej; McEniry, Eunan physica status solidi (b), Vol. 252, Issue 9 https://doi.org/10.1002/pssb.201552280	journal	August 2015
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
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 distribution of grain boundary planes in polycrystals Rohrer, Gregory S. JOM, Vol. 59, Issue 9 https://doi.org/10.1007/s11837-007-0114-4	journal	September 2007
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
A field ion microscope study of atomic configuration at grain boundaries Brandon, D. G.; Ralph, B.; Ranganathan, S. Acta Metallurgica, Vol. 12, Issue 7 https://doi.org/10.1016/0001-6160(64)90175-0	journal	July 1964
Overview no. 61 On geometric criteria for low interfacial energy Sutton, A. P.; Balluffi, R. W. Acta Metallurgica, Vol. 35, Issue 9 https://doi.org/10.1016/0001-6160(87)90067-8	journal	September 1987
A coincidence — Ledge — Dislocation description of grain boundaries Bishop, G. H.; Chalmers, B. Scripta Metallurgica, Vol. 2, Issue 2 https://doi.org/10.1016/0036-9748(68)90085-9	journal	February 1968
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
On the thermodynamic description of grain boundary segregation in polycrystals Lejček, Pavel Materials Science and Engineering: A, Vol. 185, Issue 1-2 https://doi.org/10.1016/0921-5093(94)90933-4	journal	September 1994
Atomistic simulation of grain boundary sliding in pure and magnesium doped aluminum bicrystals Namilae, S.; Chandra, N.; Nieh, T. G. Scripta Materialia, Vol. 46, Issue 1 https://doi.org/10.1016/S1359-6462(01)01195-2	journal	January 2002
Distribution of grain boundaries in aluminum as a function of five macroscopic parameters Saylor, David M.; El Dasher, Bassem S.; Rollett, Anthony D. Acta Materialia, Vol. 52, Issue 12 https://doi.org/10.1016/j.actamat.2004.04.018	journal	July 2004
Mechanical behavior of Σ tilt grain boundaries in nanoscale Cu and Al: A quasicontinuum study Sansoz, F.; Molinari, J. F. Acta Materialia, Vol. 53, Issue 7 https://doi.org/10.1016/j.actamat.2005.01.007	journal	April 2005
Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy Olmsted, David L.; Foiles, Stephen M.; Holm, Elizabeth A. Acta Materialia, Vol. 57, Issue 13 https://doi.org/10.1016/j.actamat.2009.04.007	journal	August 2009
Survey of computed grain boundary properties in face-centered cubic metals—II: Grain boundary mobility Olmsted, David L.; Holm, Elizabeth A.; Foiles, Stephen M. Acta Materialia, Vol. 57, Issue 13 https://doi.org/10.1016/j.actamat.2009.04.015	journal	August 2009
Relative grain boundary area and energy distributions in nickel Li, Jia; Dillon, Shen J.; Rohrer, Gregory S. Acta Materialia, Vol. 57, Issue 14 https://doi.org/10.1016/j.actamat.2009.06.004	journal	August 2009
Comparing calculated and measured grain boundary energies in nickel Rohrer, Gregory S.; Holm, Elizabeth A.; Rollett, Anthony D. Acta Materialia, Vol. 58, Issue 15 https://doi.org/10.1016/j.actamat.2010.05.042	journal	September 2010
Grain boundary energy function for fcc metals Bulatov, Vasily V.; Reed, Bryan W.; Kumar, Mukul Acta Materialia, Vol. 65 https://doi.org/10.1016/j.actamat.2013.10.057	journal	February 2014
Grain boundary energies in body-centered cubic metals Ratanaphan, Sutatch; Olmsted, David L.; Bulatov, Vasily V. Acta Materialia, Vol. 88 https://doi.org/10.1016/j.actamat.2015.01.069	journal	April 2015
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
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
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 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
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
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
Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character Homer, Eric R.; Hart, Gus L. W.; Braxton Owens, C. Acta Materialia, Vol. 234 https://doi.org/10.1016/j.actamat.2022.118006	journal	August 2022
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods Grigorev, Petr; Goryaeva, Alexandra M.; Marinica, Mihai-Cosmin Acta Materialia, Vol. 247 https://doi.org/10.1016/j.actamat.2023.118734	journal	April 2023
A QM/MM approach for low-symmetry defects in metals Huber, Liam; Grabowski, Blazej; Militzer, Matthias Computational Materials Science, Vol. 118 https://doi.org/10.1016/j.commatsci.2016.03.028	journal	June 2016
Atomistic survey of grain boundary-dislocation interactions in FCC nickel Adams, Devin W.; Fullwood, David T.; Wagoner, Robert H. Computational Materials Science, Vol. 164 https://doi.org/10.1016/j.commatsci.2019.04.007	journal	June 2019
Insights on slip transmission at grain boundaries from atomistic simulations Spearot, Douglas E.; Sangid, Michael D. Current Opinion in Solid State and Materials Science, Vol. 18, Issue 4 https://doi.org/10.1016/j.cossms.2014.04.001	journal	August 2014
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
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
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
Modeling of dislocation–grain boundary interactions in FCC metals de Koning, M.; Kurtz, R. J.; Bulatov, V. V. Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.08.008	journal	December 2003
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
An identification scheme of grain boundaries and construction of a grain boundary energy database Kim, Hyun-Kyu; Ko, Won-Seok; Lee, Hyuk-Joong Scripta Materialia, Vol. 64, Issue 12 https://doi.org/10.1016/j.scriptamat.2011.03.020	journal	June 2011
Atomistic Modeling of Point Defects and Diffusion in Copper Grain Boundaries Suzuki, A.; Mishin, Y. Interface Science, Vol. 11, Issue 1, p. 131-148 https://doi.org/10.1023/A:1021599310093	journal	January 2003
Bismuth embrittlement of copper is an atomic size effect Schweinfest, Rainer; Paxton, Anthony T.; Finnis, Michael W. Nature, Vol. 432, Issue 7020 https://doi.org/10.1038/nature03198	journal	December 2004
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
Computing the mobility of grain boundaries Janssens, Koenraad G. F.; Olmsted, David; Holm, Elizabeth A. Nature Materials, Vol. 5, Issue 2 https://doi.org/10.1038/nmat1559	journal	January 2006
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
Discovering the building blocks of atomic systems using machine learning: application to grain boundaries Rosenbrock, Conrad W.; Homer, Eric R.; Csányi, Gábor npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0027-x	journal	August 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
Structure and energy of general grain boundaries in bcc metals Wolf, D. Journal of Applied Physics, Vol. 69, Issue 1 https://doi.org/10.1063/1.347741	journal	January 1991
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
Low-energy configurations of symmetric and asymmetric tilt grain boundaries Merkle, K. L.; Wolf, D. Philosophical Magazine A, Vol. 65, Issue 2 https://doi.org/10.1080/01418619208201536	journal	February 1992
Structures and energies of Σ 3 asymmetric tilt grain boundaries in copper and aluminium Tschopp, M. A.; McDowell, D. L. Philosophical Magazine, Vol. 87, Issue 22 https://doi.org/10.1080/14786430701255895	journal	August 2007
Atomic scale investigation of grain boundary structure role on intergranular deformation in aluminium Adlakha, I.; Bhatia, M. A.; Tschopp, M. A. Philosophical Magazine, Vol. 94, Issue 30 https://doi.org/10.1080/14786435.2014.961585	journal	September 2014
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
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
The atomic simulation environment—a Python library for working with atoms Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob Journal of Physics: Condensed Matter, Vol. 29, Issue 27 https://doi.org/10.1088/1361-648X/aa680e	journal	June 2017
f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes Kermode, James R. Journal of Physics: Condensed Matter, Vol. 32, Issue 30 https://doi.org/10.1088/1361-648X/ab82d2	journal	May 2020
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
Diffusion mechanisms in Cu grain boundaries Sørensen, Mads R.; Mishin, Yuri; Voter, Arthur F. Physical Review B, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevB.62.3658	journal	August 2000
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
First-principles study on the interaction of H interstitials with grain boundaries in α - and γ -Fe Du, Yaojun A.; Ismer, Lars; Rogal, Jutta Physical Review B, Vol. 84, Issue 14 https://doi.org/10.1103/PhysRevB.84.144121	journal	October 2011
Role of atomic structure on grain boundary-defect interactions in Cu Bai, Xian-Ming; Vernon, Louis J.; Hoagland, Richard G. Physical Review B, Vol. 85, Issue 21 https://doi.org/10.1103/PhysRevB.85.214103	journal	June 2012
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
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
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons Bartók, Albert P.; Payne, Mike C.; Kondor, Risi Physical Review Letters, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevLett.104.136403	journal	April 2010
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
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
Coincidence-site lattices and complete pattern-shift in cubic crystals Grimmer, H.; Bollmann, W.; Warrington, D. H. Acta Crystallographica Section A, Vol. 30, Issue 2 https://doi.org/10.1107/S056773947400043X	journal	March 1974
Probabilistic Principal Component Analysis Tipping, Michael E.; Bishop, Christopher M. Journal of the Royal Statistical Society: Series B (Statistical Methodology), Vol. 61, Issue 3, p. 611-622 https://doi.org/10.1111/1467-9868.00196	journal	August 1999
Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission Bai, X. M.; Voter, A. F.; Hoagland, R. G. Science, Vol. 327, Issue 5973 https://doi.org/10.1126/science.1183723	journal	March 2010
First Principles Determination of the Effects of Phosphorus and Boron on Iron Grain Boundary Cohesion Wu, R.; Freeman, A. J.; Olson, G. B. Science, Vol. 265, Issue 5170 https://doi.org/10.1126/science.265.5170.376	journal	July 1994
Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals) Tschopp, Mark A.; Coleman, Shawn P.; McDowell, David L. Integrating Materials and Manufacturing Innovation, Vol. 4, Issue 1 https://doi.org/10.1186/s40192-015-0040-1	journal	October 2015
Self-diffusion and impurity diffusion of fee metals using the five-frequency model and the Embedded Atom Method Adams, J. B.; Foiles, S. M.; Wolfer, W. G. Journal of Materials Research, Vol. 4, Issue 1 https://doi.org/10.1557/JMR.1989.0102	journal	February 1989
GB code: A grain boundary generation code Hadian, R.; Grabowski, B.; Neugebauer, J. Journal of Open Source Software, Vol. 3, Issue 29 https://doi.org/10.21105/joss.00900	journal	September 2018
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

Similar Records

Learning Grain-Boundary Segregation: From First Principles to Polycrystals

Journal Article · 2022 · Physical Review Letters · OSTI ID:1980305

Wagih, Malik; Schuh, Christopher A.

Computed entropy spectra for grain boundary segregation in polycrystals

Journal Article · 2024 · npj Computational Materials · OSTI ID:2336839

Tuchinda, Nutth; 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.

Related Subjects

Materials Science
Metallurgy & Metallurgical Engineering
Science & Technology - Other Topics

Title: Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?

Citation Formats

References (73)

Similar Records

Related Subjects