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Decomposition of general grain boundaries

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Pith's one-line read This paper claims that a general grain boundary can decompose into two new grain boundaries by exerting differential Peach-Koehler forces on its disconnections, forming a new grain between them and representing an unrecognized kinetic…

desk verdict A genuinely new GB kinetic concept with a plausible forward MD demonstration, but the 1.48 MPa vs 4 GPa stress gap and the self-admittedly suspicious HEDM postdiction make the universality claim premature. read the letter →

arxiv 2507.00759 v2 pith:WOYZY7DK submitted 2025-07-01 cond-mat.mtrl-sci physics.comp-ph

Wei Wan , Junwen Deng , Changxin Tang This is my paper · ORCID
classification cond-mat.mtrl-sciphysics.comp-ph
keywords grainboundarydecompositiondisconnectionPeach-KoehlermodelmoleculardynamicsmigrationnickelHEDMFrank-Bilbyequation
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper claims that a grain boundary does not always move as a single unidirectional front: under a directional shear stress, a general (mixed tilt-twist) grain boundary can split into two new boundaries. The splitting is driven by differential Peach-Koehler forces that make two disconnection types nucleate and glide in opposite directions, leaving a new reoriented grain growing between the two metastable boundaries. Molecular dynamics simulations of a nickel Σ7 general boundary show this decomposition, its reversibility, and its direction-dependent kinetics, and a decomposition-like event found in an X-ray dataset of a nickel polycrystal is corroborated by HEDM-based simulations that reproduce the new grain's orientation. If the claim holds, grain-boundary decomposition is a new kinetic behavior that the standard linear relation $v = MF$ and mobility-tensor descriptions of boundary migration do not capture.

What carries the argument

The central object is the disconnection, a grain-boundary defect that carries both a step height and a Burgers vector, together with the Peach-Koehler force that a stress state exerts on it. A general grain boundary contains at least two disconnection types, and the authors use the Frank-Bilby equation to extract these types from the boundary's macroscopic crystallographic character. The Peach-Koehler model then lets them design a directional shear stress that gives the two disconnection types opposite resolved shear forces, so in molecular dynamics the two types nucleate and glide in opposite directions, splitting the boundary and creating the new grain.

What would settle it

Apply a chemical-potential driving force (for example, a curvature or energy-density jump) to a general high-angle grain boundary in nickel in a molecular dynamics simulation or in-situ experiment, and check whether the boundary splits into two boundaries with a new grain between them; because the paper's synthetic shear-force scheme cannot represent chemical-potential-driven decomposition, a clear failure to decompose under such a driving force would directly test the universality of the claim.

Watch

Extended reading notes

Core claim

The central discovery is that a general grain boundary can be decomposed into two new grain boundaries by applying differential Peach-Koehler forces to its disconnections. In a nickel Σ7 boundary under a shear stress of 1.48 MPa at 300 K, two disconnection types nucleate on opposite sides of the boundary and glide apart, forming two metastable boundaries with a new grain between them; nudged-elastic-band calculations give activation barriers of 66 mJ/m² for decomposition and 21 mJ/m² for growth of the new grain. The process is reversible: cancelling the force leaves the new grain stable, while reversing the force makes the boundaries migrate back, although with different absolute velocities for opposite directions and a zero net shear-coupling factor after merging, indicating sliding. The authors identify a decomposition-like process in a published high-energy diffraction microscopy dataset of high-purity nickel polycrystal and, by simulating the local boundary from the experimentally measured orientations, obtain close quaternion agreement with the observed new grain. They conclude that decomposition is a particular and potentially universal grain-boundary kinetic behavior, distinct from the monolithic, unidirectional migration assumed in the standard picture.

Load-bearing premise

The load-bearing premise is that in real materials a local driving force can push the two kinds of boundary defects in opposite directions strongly enough to split the boundary before the stress is dissipated by easier boundary motions; the authors themselves note that their simulation method cannot capture decomposition driven by a chemical potential jump.

Editorial extensions

If this is right

  • Grain-boundary decomposition joins normal migration, shear coupling, sliding, and grain rotation as a distinct kinetic behavior, with its own activation barrier and driving-force dependence.
  • The kinetic equation $v = MF$ is incomplete for general boundaries: mobility should be reinterpreted as a property of individual disconnections, so that oppositely signed disconnection velocities produce decomposition rather than a single overall boundary velocity.
  • Direction-dependent motion follows naturally, as the Σ7 boundary decomposes under one shear direction but slides when the shear is reversed, a Brownian-ratchet-like asymmetry confirmed in the simulations.
  • In polycrystals, boundaries can split as well as merge; the rarity of observed decomposition reflects high activation barriers and the dissipation of directional stress into easily mobile boundaries, not the absence of the process.
  • The HEDM-data-based simulation protocol offers a general way to test whether an experimentally observed new grain originated from boundary decomposition, by comparing grain quaternions.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If boundary decomposition operates in real polycrystals, microstructure-evolution models that treat boundaries only as coarsening surfaces may need a source term that creates new boundaries and new crystallographic orientations, which would affect predicted texture and grain-growth statistics.
  • A direct experimental test would be an in-situ bicrystal experiment with a controlled directional shear stress sufficient to overcome the decomposition barrier; the paper's authors note that synthetic-force MD cannot, in principle, capture decomposition triggered by a chemical potential jump, so a chemical-potential-driven experiment would be the decisive test of universality.
  • The framework suggests a new axis of grain-boundary classification: boundaries with at least two disconnection types are 'decomposable' while simpler boundaries are not, which could be quantified from the Frank-Bilby analysis alone.
  • A tractable computational extension is a polycrystalline MD survey under uniaxial or shear loading to measure how often local stress concentrations produce the differential Peach-Koehler forces required for decomposition, calibrating its expected frequency against the scarcity seen in experiments.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 6 minor

Summary. The paper introduces the concept of "grain boundary decomposition": under a driving force that exerts differential Peach-Koehler forces on different disconnection types, a single general grain boundary splits into two new, metastable boundaries with a reoriented grain growing between them. The authors support this concept with (i) MD simulations of a Ni Σ7 general bicrystal under a constant shear stress, showing decomposition, reversal, and direction-dependent motion; (ii) a survey reporting that 63 of 108 sampled general GB characters decompose under the proposed procedure, with six decomposition modes; and (iii) a reanalysis of an existing HEDM dataset of a Ni polycrystal in which a decomposition-like event is identified, together with an HEDM-data-based MD simulation whose resulting grain quaternions approximately match the experiment. The paper concludes that GB decomposition is a new, potentially universal GB kinetic behavior that challenges the monolithic, unidirectional picture of GB migration encoded in v = MF.

Significance. If the central claim holds, the paper would extend disconnection-mediated GB kinetics to a genuinely new class of behavior: reversible splitting of a general high-angle boundary into two boundaries under directional stress, with implications for grain growth, recrystallization, and polycrystal GB network evolution. The strengths of the work include a forward MD simulation of the Σ7 bicrystal under a prescribed shear (not fitted to an outcome), the use of the Frank-Bilby equation and Peach-Koehler analysis to identify decomposable characters, and the attempt to connect to experimental HEDM data. The NEB barriers provide a quantitative mechanistic picture. However, the evidence for universality and for physical realizability in real polycrystals is incomplete: the applied-stress/threshold-stress discrepancy, the unspecified statistics behind the 63/108 claim, and the authors' own caveat that chemical-potential-jump driving forces are not captured by the synthetic-force MD protocol all limit the strength of the conclusions and must be addressed before the universality claim can be accepted.

major comments (4)
  1. [Results, 'Simulated decomposition in bicrystal'; Fig. 4d] The paper states that a constant driving force |F| = |τxz| = 1.48 MPa is applied for 144 ps, yet Fig. 4d states that "decomposition or sliding of GB #0 requires high shear stress near 4 GPa." This is a factor of roughly 2700 between the applied stress and the reported threshold stress. Even allowing for local stress amplification, the origin of this discrepancy is unexplained and undermines the quantitative credibility of the MD result. The authors should clarify the units, the relationship between the applied synthetic force and the measured system stress, and why decomposition occurs at 1.48 MPa if the barrier corresponds to 4 GPa.
  2. [Decomposing a grain boundary; Fig. 2a] The claim that 63 of 108 sampled general GB characters decompose, with six decomposition modes, is presented without supporting statistics or conditions. The reader cannot assess how the 108 characters were sampled, what stress magnitude and duration were applied, what temperature was used, what criterion defined "decomposable," or how the six modes were classified. Because the universality claim rests on this survey, the statistics and the simulation protocol must be reported (in the main text or a fully accessible supplement) before the claim can be evaluated.
  3. [Experimentally observed decomposition in polycrystal; Conclusions & Discussions] The HEDM observation is explicitly described by the authors as "suspicious," because the new grain may have existed before annealing and escaped detection due to the 2.3 × 2.3 × 4 μm³ resolution. The HEDM-based MD "confirmation" is not an independent test: the CSL approximation matrices M_CSL1 and M_CSL2 are chosen to approximate the experimental orientations, the force type (constant shear) is chosen by the authors, and the simulation is not driven by the actual annealing driving force. The authors themselves state in Conclusions & Discussions that they are "not clear whether a chemical potential jump would activate the GB decomposition in real materials" and that "any potential GB decomposition triggered by the chemical potential jump will not be captured by the current synthetic driving force-based MD simulation in principle." This is a load-bearing limitation for the claim that decomposition is a real, universal kinetic behavior, and it should be either addressed with a chemically or mechanically realistic driving force or explicitly removed from the scope of the conclusions.
  4. [Table 1; Figure 5] The quaternion comparison in Table 1 reports angular errors of 7.29°, 3.62°, and 4.58° and Euclidean distances up to 0.0742. These are presented as evidence that the simulated new grain matches the HEDM observation. However, because the HEDM-based simulation is constructed from the experimental orientations via CSL approximation, and the decomposition is triggered by an artificially selected shear direction, the comparison is partly circular. The paper should provide a quantitative baseline: for example, the distribution of quaternion errors obtained from the same CSL approximation procedure when no decomposition is assumed, or the sensitivity of the final orientation to the choice of CSL matrix and shear direction. Without such a baseline, the agreement cannot confirm that the observed event was caused by the proposed decomposition mechanism.
minor comments (6)
  1. [References] Reference [36], cited as the previous work on low-angle GB decomposition, is listed as "In progress." An in-progress manuscript cannot serve as a supporting reference; it should either be published and cited with full bibliographic data or removed from the argument.
  2. [Abstract and Introduction] The term "general GB" is used loosely: a Σ7 boundary is a specific CSL orientation, and "general" here means mixed tilt-twist character. The authors should define the term explicitly at first use to avoid confusion with the broader class of random high-angle boundaries.
  3. [Figure 3 caption] The caption states that "Conjugate-gradient energy minimization is used to eliminate the thermal noises." It should be clarified whether the snapshots shown are the 0 K minimized structures or the 300 K structures after quenching, since this affects how the disconnection positions and stacking faults should be interpreted.
  4. [Results, 'Simulated decomposition in bicrystal'] The sentence "The first valley of D_V^#1 corresponds to a rotation of the newly emerged grain N at 155 ps" refers to a process that is only described in the Supplementary Materials; the definition of D_V^#1 and the rotation event should be briefly explained in the main text so the velocity fitting in Fig. 4b is understandable without the supplement.
  5. [Introduction] There is a typo: "These knowledges" should be "This knowledge." Similar grammatical issues appear elsewhere and should be corrected during copyediting.
  6. [Data availability] The data availability statement says numerical data are available "upon reasonable request." Given the strong simulation-based claims, depositing input scripts, the list of 108 GB characters, and analysis codes in a public repository would greatly improve reproducibility.

Circularity Check

0 steps flagged · score 2.0 of 10

No significant circularity: the MD decomposition is a forward simulation and the HEDM comparison is a consistency check, not a fit to the outcome.

full rationale

The bicrystal MD result is obtained by constructing a nickel Sigma7 GB, applying a constant shear stress, and observing decomposition; nothing in the simulated trajectory is fitted to the decomposition outcome, and the NEB barriers are independent energetic calculations. The HEDM-data-based simulation is a postdiction: it starts from the experimentally measured parent grain orientations, approximates the GB by a nearby low-Sigma CSL, and then checks whether the emergent new-grain quaternion matches the HEDM observation. This comparison is not circular by construction because the new grain orientation is not an input; it is produced by the simulated disconnection mechanism, and the authors disclose the CSL-approximation error in Table 1. The only in-progress self-citation [36] is used as a prototype reference for low-angle GB decomposition, but the present paper supplies its own definition and simulation evidence, so that citation is not load-bearing. The admitted uncertainty about chemical-potential-jump driving forces is a limitation on physical applicability rather than a circular reduction of the simulation claim to its inputs. Overall, no step reduces the paper's conclusions to its assumptions by construction.

Assumptions & free parameters 2 free parameters · 4 assumptions · 0 invented entities

The central claim rests on the availability of a directional shear driving force that exerts differential Peach-Koehler forces on a general GB's disconnections, plus the transferability of synthetic-force MD results to real microstructures. The CSL approximation and the 1.48 MPa driving stress are the main free choices.

free parameters (2)
  • Applied shear stress magnitude |F| = 1.48 MPa
    Chosen for the Sigma 7 bicrystal MD simulation to activate decomposition; not derived from experimental conditions or from a systematic search.
  • CSL approximation matrices M_CSL1 and M_CSL2 = low-Sigma CSL rotation matrices approximating the HEDM quaternions, with angular errors 7.29 and 3.62 degrees
    Selected to convert non-CSL HEDM grain orientations into a simulatable bicrystal; the choice affects the resulting decomposition path and the comparison to the experimental new grain.
assumptions (4)
  • domain assumption A general GB with at least two disconnection types can decompose under a differential Peach-Koehler driving force
    Introduced in Section 'Decomposing a grain boundary' as the basis of the decomposition concept; not proven from first principles.
  • domain assumption The synthetic driving force MD method captures the relevant physics of real GB decomposition
    Used throughout the MD simulations; the authors themselves note that chemical potential jump driving forces are not captured by this method (Conclusions & Discussions).
  • domain assumption The HEDM new grain did not exist before annealing within the instrument resolution
    The authors flag this as a caveat: 'the new grain may exist long before the annealing process due to the limitation of the HEDM resolution' (Section 'Experimentally observed decomposition in polycrystal').
  • domain assumption The Foiles-Hoyt potential accurately models Ni GB behavior
    Standard empirical potential for Ni, but all quantitative claims about barriers and velocities depend on its fidelity.

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Cite this review

Pith. "Pith review of Decomposition of general grain boundaries." pith.science (2026). https://pith.science/paper/WOYZY7DK

@misc{pith2026250700759,
  author       = {Pith},
  title        = {Pith review of: Decomposition of general grain boundaries},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/WOYZY7DK}},
  note         = {Machine review of arXiv:2507.00759}
}
read the original abstract

As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting differential Peach-Koehler forces on its disconnections. Molecular dynamics simulation is used to reveal the disconnection mechanisms and direction-dependent motion behaviors associated with the reversible decomposition of a nickel {\Sigma}7 general GB. We also observed a decomposition-like process in a high-energy diffraction microscopy (HEDM) dataset of high purity nickel polycrystal (Science 2021, 374, 189-193), and performed HEDM-data-based simulations to confirm it. The decomposition should be considered as a new GB kinetic behavior, based on its particularity and potential universality.

Figures

Figures reproduced from arXiv: 2507.00759 by the authors.

Figure 1
Figure 1. d): through applying differential Peach-Koehler forces, –F will cause two disconnection types in a general GB to nucleate and glide oppositely, so that two separated GBs and a new grain between them are finally formed. We define this process as the decomposition of GBs [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗

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Forward citations

Cited by 1 Pith paper

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Decomposition of low-angle grain boundaries

    cond-mat.mtrl-sci 2025-09 conditional novelty 6.0 of 10

    Low-angle grain boundaries can decompose into two boundaries separated by a new grain when the applied stress moves one dislocation type but not the other.

Reference graph

Works this paper leans on

66 extracted references · 57 canonical work pages · cited by 1 Pith paper

  1. [1]

    Making ultrastrong steel tough by grain -boundary delamination

    Liu, L.; Yu, Q.; Wang, Z.; Ell, J.; Huang, M.X.; Ritchie, R.O. Making ultrastrong steel tough by grain -boundary delamination. Science 2020, 368, 1347–1352

    work page 2020

  2. [2]

    Strengthening materials by engineering coherent internal boundaries at the nanoscale

    Lu, K.; Lu, L.; Suresh, S. Strengthening materials by engineering coherent internal boundaries at the nanoscale. Science 2009, 324, 349–352

    2009

  3. [3]

    On the theory of normal and abnormal grain growth

    Hillert, M. On the theory of normal and abnormal grain growth. Acta Metall. 1965, 13, 227–238

    work page 1965

  4. [4]

    How grain growth stops: A mechanism for grain -growth stagnation in pure materials

    Holm, E.A.; Foiles, S.M. How grain growth stops: A mechanism for grain -growth stagnation in pure materials. Science 2010, 328, 1138–1141

    work page 2010

  5. [5]

    Recrystallization and Related Annealing Phenomena (Elsevier, 1995)

    Humphreys, F.J.; Hatherly, M. Recrystallization and Related Annealing Phenomena (Elsevier, 1995)

    work page 1995

  6. [6]

    Watching the growth of bulk grains during recrystallization of deformed metals

    Schmidt, S.; Nielsen, S.F.; Gundlach, C.; Margulies, L.; Huang, X.; Jensen, D.J. Watching the growth of bulk grains during recrystallization of deformed metals. Science 2004, 305, 229–232. 10

    work page 2004

  7. [7]

    The Theory of Transformations in Metals and Alloys (Elsevier, ed

    Christian, J.W. The Theory of Transformations in Metals and Alloys (Elsevier, ed. 3, 2002)

    work page 2002

  8. [8]

    Two-step nucleation mechanism in solid- solid phase transitions

    Peng, Y .; Wang, F.; Wang, Z.; Alsayed, A.M.; Zhang, Z.; Yodh, A.G.; Han, Y . Two-step nucleation mechanism in solid- solid phase transitions. Nat. Mater. 2015, 14, 101–108

    work page 2015

Show all 66 references
  1. [9]

    Coupling grain boundary motion to shear deformation

    Cahn, J.W.; Mishin, Y .; Suzuki, A. Coupling grain boundary motion to shear deformation. Acta Mater. 2006, 54(19), 4953-4975

    2006

  2. [10]

    Phenomenology of shear -coupled grain boundary motion in symmetric tilt and general grain boundaries

    Homer, E.R.; Foiles, S.M.; Holm, E.A.; Olmsted, D.L. Phenomenology of shear -coupled grain boundary motion in symmetric tilt and general grain boundaries. Acta Mater. 2013, 61(4), 1048-1060

    2013

  3. [11]

    Reconciling grain growth and shear -coupled grain boundary migration

    Thomas, S.L.; Chen, K.T.; Han, J.; Purohit, P .K.; Srolovitz, D.J. Reconciling grain growth and shear -coupled grain boundary migration. Nat. Commun. 2017, 8(1), 1764

    2017

  4. [12]

    Grain boundary shear coupling is not a grain boundary property

    Chen, K.T.; Han, J.; Thomas, S.L.; Srolovitz, D.J. Grain boundary shear coupling is not a grain boundary property. Acta Mater. 2019, 167, 241-247

    2019

  5. [13]

    Grain boundaries are Brownian ratchets

    Qiu, C.H.; Punke, M.; Tian, Y .; Han, Y.; Wang, S.Q.; Su, Y.S.; Salvalaglio, M.; Pan, X.Q.; Srolovitz, D.J.; Han, J. Grain boundaries are Brownian ratchets. Science, 2024, 385, 980–985

    2024

  6. [14]

    Sliding mechanisms in aluminum grain boundaries

    Molteni, C.; Marzari, N.; Payne, M.; Heine, V . Sliding mechanisms in aluminum grain boundaries . Phys. Rev. Lett. 1997, 79(5), 869

    1997

  7. [15]

    First principles simulation of grain boundary sliding

    Molteni, C.; Francis, G.; Payne, M.; Heine, V . First principles simulation of grain boundary sliding . Phys. Rev. Lett. 1996, 76(8), 1284

    1996

  8. [16]

    Phase field crystal simulation of grain boundary motion, grain rotation and dislocation reactions in a BCC bicrystal

    Yamanaka, A.; McReynolds, K.; V oorhees, P.W. Phase field crystal simulation of grain boundary motion, grain rotation and dislocation reactions in a BCC bicrystal. Acta Mater. 2017, 133, 160–171

    2017

  9. [17]

    Grain boundary migration and grain rotation studied by molecular dynamics

    Trautt, Z.T.; Mishin, Y. Grain boundary migration and grain rotation studied by molecular dynamics. Acta Mater. 2012, 60(5), 2407–2424

    2012

  10. [18]

    Grain rotation mechanisms in nanocrystalline materials: Multiscale observations in Pt thin films

    Tian, Y .; Gong, X.G.; Xu, M.J.; Qiu, C.H.; Han, Y .; Bi, Y .T.; Estrada, L.V .; Boltynjuk, E.; Hahn, H.; Han, J.; Srolovitz, D.J.; Pan, X.Q. Grain rotation mechanisms in nanocrystalline materials: Multiscale observations in Pt thin films. Science 2024, 386(6717), 49–54

    2024

  11. [19]

    Grain boundary engineering: an overview after 25 years

    Randle, V . Grain boundary engineering: an overview after 25 years. Mater. Sci. Technol. 2010, 26(3), 253–261

    2010

  12. [20]

    Grain boundary engineering: historical perspective and future prospects

    Watanabe, T. Grain boundary engineering: historical perspective and future prospects. J. Mater. Sci. 2011, 46(12), 4095–4115

    2011

  13. [21]

    The Deformation and Ageing of Mild Steel: III Discussion of Results

    Hall, E.O. The Deformation and Ageing of Mild Steel: III Discussion of Results. Proc. Phys. Soc. B 1951, 64, 747– 753

    1951

  14. [22]

    The Cleavage Strength of Polycrystals

    Petch, N.J. The Cleavage Strength of Polycrystals. J. Iron Steel Inst. 1953, 174, 25–28

    1953

  15. [23]

    Hall–Petch relation and boundary strengthening

    Hansen, N. Hall–Petch relation and boundary strengthening. Scripta Mater. 2004, 51, 801–806

    2004

  16. [24]

    Rapid heating induced ultrahigh stability of nanograined copper

    Li, X.Y.; Zhou, X.; Lu, K. Rapid heating induced ultrahigh stability of nanograined copper . Sci. Adv. 2020, 6(17), eaaz8003

    2020

  17. [25]

    Stabilizing nanostructures in metals using grain and twin boundary architectures

    Lu, K. Stabilizing nanostructures in metals using grain and twin boundary architectures. Nat. Rev. Mater. 2016, 1, 16019

    2016

  18. [26]

    Grain-boundary kinetics: A unified approach

    Han, J.; Thomas, S.L.; Srolovitz, D.J. Grain-boundary kinetics: A unified approach. Prog. Mater. Sci. 2018, 98, 386- 476

    2018

  19. [27]

    Disconnection -mediated migration of interfaces in microstructures: I

    Han, J.; Srolovitz, D.J.; Salvalaglio, M. Disconnection -mediated migration of interfaces in microstructures: I. continuum model. Acta Mater. 2022, 227, 117178

    2022

  20. [28]

    A continuum multidisconnection-mode model for grain boundary motion

    Wei, C.Z.; Thomas, S.L.; Han, J.; Xiang, Y .; Srolovitz, D.J. A continuum multidisconnection-mode model for grain boundary motion. J. Mech. Phys. Solids 2019, 133, 103731

    2019

  21. [29]

    In situ atomistic observation of disconnection - mediated grain boundary migration

    Zhu, Q.; Cao, G.; Wang, J.; Deng, C.; Li, J.; Zhang, Z.; Mao, S.X. In situ atomistic observation of disconnection - mediated grain boundary migration. Nat. Commun. 2019, 10, 156

    2019

  22. [30]

    Equation of motion for a grain boundary

    Zhang, L.C.; Han, J.; Xiang, Y .; Srolovitz, D.J. Equation of motion for a grain boundary. Phys. Rev. Lett. 2017, 119, 246101

    2017

  23. [31]

    Equation of motion for grain boundaries in polycrystals

    Zhang, L.C.; Han, J.; Srolovitz, D.J.; Xiang, Y . Equation of motion for grain boundaries in polycrystals. NPJ Comput. Mater. 2021, 7, 64. 11

    2021

  24. [32]

    in Metal Interfaces (American Society for Testing Materials, 1952), pp

    Beck, P .A. in Metal Interfaces (American Society for Testing Materials, 1952), pp. 208–247

    1952

  25. [33]

    Grain boundary migration: Misorientation dependence

    Gottstein, G.; Molodov, D.A.; Shvindlerman, L.S.; Srolovitz, D.J.; Winning, M. Grain boundary migration: Misorientation dependence. Curr. Opin. Solid State Mater. Sci. 2001, 5, 9–14

    2001

  26. [34]

    The forces exerted on dislocations and the stress fields produced by them

    Peach, M.; Koehler, J.S. The forces exerted on dislocations and the stress fields produced by them. Phys. Rev. 1950, 80(3), 436–439

    1950

  27. [35]

    Theory of Dislocations (Wiley, 2nd ed

    Hirth, J.P.; Lothe, J. Theory of Dislocations (Wiley, 2nd ed. 1982)

    1982

  28. [36]

    In progress

    Decomposing low angle grain boundaries. In progress

  29. [37]

    Grain boundary velocity and curvature are not correlated in Ni polycrystals

    Bhattacharya, A.; Shen, Y .F.; Hefferan, C.M.; Li, S.F.; Lind, J.; Suter, R.M.; Krill III, C.E.; Rohrer, G.S. Grain boundary velocity and curvature are not correlated in Ni polycrystals. Science, 2021, 374, 189–193

    2021

  30. [38]

    Coleman, M

    Randle, V .; Rohrer, G.S.; Miller, H.M. ; Coleman, M. ; Owen, G.T. Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and Nickel. Acta Mater. 2008, 56, 2363–2373

    2008

  31. [39]

    Relative grain boundary area and energy distributions in nickel

    Li, J.; Dillon, S.J.; Rohrer, G.S. Relative grain boundary area and energy distributions in nickel. Acta Mater. 2009, 57, 4304–4311

    2009

  32. [40]

    The role of crystallography and the mechanisms associated with migration of incoherent twin grain boundaries

    Priedeman, J.L.; Olmsted, D.L.; Homer, E.R. The role of crystallography and the mechanisms associated with migration of incoherent twin grain boundaries. Acta Mater. 2017, 131, 553–563

    2017

  33. [41]

    Insights into factors that affect non - Arrhenius migration of a simulated incoherent Σ3 grain boundary

    Verma, A.; Johnson, O.K.; Thompson, G.B.; Chesser, I.; Ogata, S.; Homer, E.R. Insights into factors that affect non - Arrhenius migration of a simulated incoherent Σ3 grain boundary. Acta Mater. 2023, 258, 119210

    2023

  34. [42]

    Contrasting thermal behaviors in Σ3 grain boundary motion in nickel

    Humberson, J.; Chesser, I.; Holm, E.A. Contrasting thermal behaviors in Σ3 grain boundary motion in nickel. Acta Mater. 2019, 175, 55–65

    2019

  35. [43]

    Survey of grain boundary migration and thermal behavior in Ni at low homologous temperatures

    Yu, T.T.; Yang, S.; Deng, C. Survey of grain boundary migration and thermal behavior in Ni at low homologous temperatures. Acta Mater. 2019, 177, 151–159

    2019

  36. [44]

    Computation of grain boundary stiffness and mobility from boundary fluctuations

    Foiles, S.M.; Hoyt, J.J. Computation of grain boundary stiffness and mobility from boundary fluctuations. Acta Mater. 2006, 54(12), 3351-3357

    2006

  37. [45]

    Foiles, S.M., Holm, E.A

    Olmsted, D.L. Foiles, S.M., Holm, E.A. Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy. Acta Mater. 2009, 57, 3694

    2009

  38. [46]

    Examination of computed aluminium grain boundary structures and energies that span the 5D space of crystallographic character

    Homer, E.R.; Hart, G.L.W.; Owens, C.B.; Hensley, D.M.; Spendlove, J.C.; Serafinb, L.H. Examination of computed aluminium grain boundary structures and energies that span the 5D space of crystallographic character. Acta Mater. 2022, 234, 118006

    2022

  39. [47]

    Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters

    Wan, W.; Tang, C.X. Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters. Acta Mater. 2023, 261, 119353

    2023

  40. [48]

    Can we predict mixed grain boundaries from their tilt and twist components

    Wan, W.; Tang, C.X.; Homer, E.R. Can we predict mixed grain boundaries from their tilt and twist components. Acta Mater. 2024, 279, 120293

    2024

  41. [49]

    LAMMPS -a flexible simulation tool for parti cle-based materials modeling at the atomic, meso, and continuum scales

    Thompson, A.P .; Aktulga, H.M.; Berger, R.; Bolintineanu, D.S.; Brown, W.N.; Crozier, P .S.; Veld, P .J.I.; Kohlmeyer, A.; Moore, S.G.; Nguyen, T.D.; Shan, R.; Stevens, M.J.; Tranchida, J.; Trott, C.; Plimpton, S.J. LAMMPS -a flexible simulation tool for parti cle-based materi...

    2021

  42. [50]

    Conference on plastic deformation of crystalline solids

    Frank, F.C. Conference on plastic deformation of crystalline solids. Carnegie Institute of Technology and Office of Naval Research. 1950, 150

    1950

  43. [51]

    Continuous distribution of dislocations

    Bilby, B.A. Continuous distribution of dislocations. Prog. Solid. Mech. 1960, 1, 329

    1960

  44. [52]

    Use of the Frank –Bilby equation for calculating misfit dislocation arrays in interfaces

    Yang, J.B.; Nagai, Y .; Hasegawa, M. Use of the Frank –Bilby equation for calculating misfit dislocation arrays in interfaces. Scr. Mater. 2010, 62(7), 458–461

    2010

  45. [53]

    Quantization of the Frank –Bilby equation for misfit dislocation arrays in interfaces

    Yang, J.B.; Nagai, Y.; Yang, Z.G.; Hasegawa, M. Quantization of the Frank –Bilby equation for misfit dislocation arrays in interfaces. Acta Mater. 2009, 57, 4874–4881

    2009

  46. [54]

    Characterization and visualization of grain boundary disconnections

    Winter, I.S.; Oppelstrup, T.; Frolov, T.; Rudd, R.E. Characterization and visualization of grain boundary disconnections. Acta Mater. 2022, 237, 118067

    2022

  47. [55]

    Visualization and analysis of atomistic simulation data with ovito –the open visualization tool

    Stukowski, A. Visualization and analysis of atomistic simulation data with ovito –the open visualization tool. Model. Simul. Mater. Sc. 2010, 18, 015012. 12

    2010

  48. [56]

    Detwinning mechanisms for growth twins in face-centered cubic metals

    Wang, J.; Li, N.; Anderoglu, O.; Zhang, X.; Misra, A.; Huang, J.Y .; Hirth, J.P. Detwinning mechanisms for growth twins in face-centered cubic metals. Acta Mater. 2010, 58, 2262–2270

    2010

  49. [57]

    Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

    Henkelman, G.; Jonsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 2000, 113(22), 9978–9985

    2000

  50. [58]

    A climbing image nudged elastic band method for finding saddle points and minimum energy paths

    Henkelman, G.; Uberuaga, B.P .; Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113(22), 9901–9904

    2000

  51. [59]

    M. A. Groeber, M. A. Jackson, DREAM.3D: A digital representation environment for the analysis of microstructure in 3D. Integr. Mater. Manuf. Innov. 2014, 3, 56

    2014

  52. [60]

    M.; Cohen, D

    Medlin, D.L.; Foiles, S. M.; Cohen, D. A dislocation-based description of grain boundary dissociation: application to a 90° <110> tilt boundary in gold. Acta Mater. 2001, 49, 3689–3697

    2001

  53. [61]

    Dissociation of tilt dislocation walls in Au

    Geng, Y .J.; Wang, C.Y .; Yan, J.X.; Zhang, Z.J.; Yang, H.J.; Yang, J.B.; Du, K.; Zhang, Z.F. Dissociation of tilt dislocation walls in Au. Acta Metall. Sin. 2022, 35, 1787–1792

    2022

  54. [62]

    Stress-driven triple junction reconstruction facilitates cooperative grain boundary deformation

    Chen, Y .B.; Zhu, Q.; Han, J.; Huang, T.L.; Zhang, Z.; Wang, J.W. Stress-driven triple junction reconstruction facilitates cooperative grain boundary deformation. Acta Mater. 2025, 283, 120565

    2025

  55. [63]

    The grain boundary mobility tensor

    Chen, K.T.; Han, J.; Pan, X.; Srolovitz, D.J. The grain boundary mobility tensor. P . Natl Acad. Sci. USA 2020, 117(9), 4533–4538

    2020

  56. [64]

    Intrinsic grain boundary shear coupling tensor

    Song X.Y.; Yang, L.; Deng, C. Intrinsic grain boundary shear coupling tensor. Acta Mater. 2024, 278, 120273

    2024

  57. [65]

    Computing the mobility of grain boundaries

    Janssens, K.G.F.; Olmsted, D.; Holm, E.A.; Foiles, S.M.; Plimpton, S.J.; Derlet, P .M. Computing the mobility of grain boundaries. Nat. Mater. 2006, 5, 124–127

    2006

  58. [66]

    Energy conserving orientational force for determining grain boundary mobility

    Ulomek, F.; O’Brien, C.J.; Foiles, S.M.; Mohles, V. Energy conserving orientational force for determining grain boundary mobility. Modelling Simul. Mater. Sci. Eng. 2015, 23, 025007

    2015

Pith tools

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