Can we predict mixed grain boundaries from their tilt and twist components?
Source abstract
Abstract
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations between mixed GBs and their tilt and twist components in terms of structure, energy and stress field by computationally examining 7040 silicon GBs. Such correlations indicate that low angle mixed GBs are formed through the reconstruction mechanisms between their superposed tilt and twist components, which are revealed as the energetically favorable dissociation, motion and reaction of dislocations and stacking faults. In addition, various complex disconnection network structures are discovered near the conventional twin and structural unit GBs, implying the role of disconnection superposition in forming high angle mixed GBs. By unveiling the energetic correlation, an extended Read-Shockley model that predicts the general trends of GB energy is proposed and confirmed in various GB structures across different lattices. Finally, this work is validated in comparison with experimental observations and first-principles calculations.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Microstructure and mechanical properties · Aluminum Alloy Microstructure Properties · High Temperature Alloys and Creep
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. Grain boundary strengthening of FCC polycrystals10.1557/jmr.2019.58 ↗
2. Grain and interface boundaries governed strengthening mechanisms in metallic multilayers10.1016/j.jallcom.2016.12.254 ↗
3. Grain boundary chemistry10.1016/S1359-0286(00)00029-2 ↗
4. A crystallographic model of FCC/BCC martensitic nucleation and growth10.1016/j.actamat.2009.11.003 ↗
5. On improving the corrosion and growth resistance of positive Pbacid battery grids by grain boundary engineering10.1016/S0378-7753(99)00015-4 ↗
6. Electronic properties of graphene grain boundaries10.1088/1367-2630/16/8/083018 ↗
7. Grain boundary engineering: an overview after 25 years10.1179/026708309X12601952777747 ↗
8. Grain boundary engineering: historical perspective and future prospects10.1007/s10853-011-5393-z ↗
9. Defect engineering in cast mono-like silicon: a review10.1002/pip.3364 ↗
10. Mono-like silicon growth using functional grain boundaries to limit area of multicrystalline grains10.1109/JPHOTOV.2013.2281730 ↗
11. <110>Symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies10.1103/PhysRevB.54.6999 ↗
12. Validating computed grain boundary energies in fcc metals using the grain boundary character distribution10.1016/j.actamat.2011.05.001 ↗
13. Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals10.1186/s40192-015-0040-1 ↗
14. Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy10.1016/j.actamat.2009.04.007 ↗
15. Survey of computed grain boundary properties in face-centered cubic metals: II: Grain boundary mobility10.1016/j.actamat.2009.04.015 ↗
16. High-throughput simulations for insight into grain boundary structure-property relationships and other complex microstructural phenomena10.1016/j.commatsci.2019.01.041 ↗
17. Antithermal mobility in Σ7 and Σ9 grain boundaries caused by stick-slip stagnation of ordered atomic motions about coincidence site lattice atoms10.1016/j.actamat.2018.09.033 ↗
18. The role of crystallography and the mechanisms associated with migration of incoherent twin grain boundaries10.1016/j.actamat.2017.04.016 ↗
19. Investigating the mechanisms of grain boundary migration during recrystallization using molecular dynamics
20. Trends in grain boundary mobility: survey of motion mechanisms10.1007/s11837-013-0801-2 ↗
21. Migration of grain boundary triple junctions in nanocrystalline metals initiated by accumulated dislocations10.1016/j.ijplas.2023.103872 ↗
22. Measuring simulated hydrogen diffusion in symmetric tilt nickel grain boundaries and examining the relevance of the Borisov relationship for individual boundary diffusion10.1016/j.actamat.2021.116882 ↗
23. Viewpoint: can symmetric tilt grain boundaries represent polycrystals?10.1016/j.scriptamat.2023.115716 ↗
24. Learning grain-boundary segregation: from first principles to polycrystals10.1103/PhysRevLett.129.046102 ↗
25. Small-angle twist grain boundaries as sinks for point defects10.1038/s41598-018-21433-7 ↗
26. The multiple roles of small angle tilt grain boundaries in annihilating radiation damage in SiC10.1038/srep42358 ↗
27. Predicting phase behavior of grain boundaries with evolutionary search and machine learning10.1038/s41467-018-02937-2 ↗
28. Grain-boundary metastability and its statistical properties10.1016/j.actamat.2015.11.035 ↗
29. Observations of grain-boundary phase transformations in an elemental metal10.1038/s41586-020-2082-6 ↗
30. Finding the low-energy structures of Si[001]symmetric tilted grain boundaries with a genetic algorithm10.1103/PhysRevB.80.174102 ↗
31. Segregation-induced ordered superstructures at general grain boundaries in a nickel-bismuth alloy10.1126/science.aam8256 ↗
32. Are the structures of twist grain boundaries in silicon ordered at 0K10.1103/PhysRevLett.96.055505 ↗
33. Artificial neural network molecular mechanics of iron grain boundaries
34. Extracting knowledge from molecular mechanics simulations of grain boundaries using machine learning10.1016/j.actamat.2017.05.009 ↗
35. Discovering the building blocks of atomic systems using machine learning: application to grain boundaries10.1038/s41524-017-0027-x ↗
36. Machine learning determination of atomic dynamics at grain boundaries10.1073/pnas.1807176115 ↗
37. Quantifying and connecting atomic and crystallographic grain boundary structure using local environment representation and dimensionality reduction techniques10.1016/j.actamat.2018.09.011 ↗
38. Machine-learning informed representations for grain boundary structures10.3389/fmats.2019.00168 ↗
39. Understanding grain boundaries - the role of crystallography, structural descriptors and machine learning10.1016/j.commatsci.2019.02.047 ↗
40. Grain-boundaries in silicon from zero temperature through melting10.1111/j.1151-2916.1990.tb05139.x ↗
41. Structure-energy correlation for grain-boundaries in silicon10.1080/01418618908212001 ↗
42. Energies of (001) twist grain boundaries in silicon10.1016/S1359-6454(01)00090-8 ↗
43. Revisiting the structures and energies of silicon <110>symmetric tilt grain boundaries10.1557/jmr.2018.437 ↗
44. Order and structural units in simulations of twist grain boundaries in silicon at absolute zero
45. On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials10.1016/j.actamat.2021.117055 ↗
46. Structure-energy correlation for grain boundaries in F.C.C. metals—I. Boundaries on the (111) and (100) planes10.1016/0001-6160(89)90082-5 ↗
47. Structure-energy correlation for grain boundaries in F.C.C. metals—II. Boundaries on the (110) and (113) planes10.1016/0001-6160(89)90317-9 ↗
48. Dislocation models of crystal grain boundaries10.1103/PhysRev.78.275 ↗
49. Frank · 1950 · 150
50. Continuous distribution of dislocations
51. Use of the Frank–Bilby equation for calculating misfit dislocation arrays in interfaces10.1016/j.scriptamat.2009.12.011 ↗
52. Quantization of the Frank–Bilby equation for misfit dislocation arrays in interfaces10.1016/j.actamat.2009.06.042 ↗
53. AIDA: a tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation10.1016/j.commatsci.2017.12.025 ↗
54. On the structural unit model of grain boundary structure10.1080/09500838908214777 ↗
55. The grain-boundary structural unit model redux10.1016/j.actamat.2017.05.002 ↗
56. A three-dimensional polyhedral unit model for grain boundary structure in fcc metals10.1038/s41524-017-0016-0 ↗
57. Nucleation of grain boundary phases10.1103/PhysRevLett.128.035701 ↗
58. Characterization and visualization of grain boundary disconnections10.1016/j.actamat.2022.118067 ↗
59. The relative free energies of grain boundaries in magnesia as a function of five macroscopic parameters10.1016/S1359-6454(03)00182-4 ↗
60. Universality of grain boundary phases in fcc metals: case study on high-angle [111]symmetric tilt grain boundaries10.1103/PhysRevB.107.054103 ↗
61. Grain boundary plane orientation fundamental zones and structure-property relationships10.1038/srep15476 ↗
62. Insights into grain boundary energy structure-property relationships by examining computed [100]disorientation axis grain boundaries in Nickel10.1016/j.scriptamat.2020.03.062 ↗
63. Symmetries in the representation of grain boundary plane distributions10.1080/14786435.2012.722700 ↗
64. Five degree-of-freedom property interpolation of arbitrary grain boundaries via Voronoi fundamental zone framework10.1016/j.commatsci.2021.110756 ↗
65. Examination of computed aluminium grain boundary structures and energies that span the 5D space of crystallographic character10.1016/j.actamat.2022.118006 ↗
66. Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters10.1016/j.actamat.2023.119353 ↗
67. Structure-energy correlation for grain boundaries in F.C.C. metals—III. Symmetrical tilt boundaries10.1016/0956-7151(90)90030-K ↗
68. Structure-energy correlation for grain boundaries in F.C.C. Metals—IV. Asymmetrical twist (General) boundaries10.1016/0956-7151(90)90031-B ↗
69. On “macroscopic” characterization of mixed grain boundaries10.1016/j.actamat.2013.06.019 ↗
70. On the frequency of occurrence of tilt and twist grain boundaries10.1016/j.scriptamat.2009.04.037 ↗
71. Atomic scale modeling of {110} twist grain boundaries in a-iron: structure and energy properties10.1080/14786430903154086 ↗
72. The effect of twist angle on anisotropic mobility of {110} hexagonal dislocation networks in alpha-iron10.1016/j.scriptamat.2012.01.061 ↗
73. Exploring silicon [001]small angle symmetric tilt grain boundaries: structures, energies and stress fields10.1016/j.apsusc.2022.153828 ↗
74. On the formation and multiplicity of Si [001]small angle symmetric tilt grain boundaries: atomistic simulation of directional growth10.1021/acs.cgd.2c01046 ↗
75. Misorientation and temperature dependence of small angle twist grain boundaries in silicon: atomistic simulation of directional growth10.1021/acs.cgd.3c00056 ↗
76. Bonnet, R. The angular dislocation parallel to a free surface: application to a (111)Si low-angle twist boundary10.1080/14786435.2011.600734 ↗
77. Accurate control of the misorientation angles in direct wafer bonding10.1063/1.1446987 ↗
78. Dislocation structure in low-angle interfaces between bonded Si(001) wafers10.1023/B:JMSC.0000025829.40338.04 ↗
79. Regularities in the formation of dislocation networks on the boundary of bonded Si (001) wafers10.1134/S106378261302022X ↗
80. Mechanisms of dislocation network formation in Si(001) hydrophilic bonded wafers10.4028/www.scientific.net/SSP.178-179.253 ↗
81. Bonded semiconductor interfaces with twist and tilt rotation: TEM analysis supported by molecular dynamics structure modelling
82. Stress-driven migration of simple low-angle mixed grain boundaries10.1016/j.actamat.2011.11.032 ↗
83. LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
84. Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation10.1016/j.commatsci.2006.07.013 ↗
85. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
86. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
87. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
88. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
89. Automated identification and indexing of dislocations in crystal interfaces10.1088/0965-0393/20/8/085007 ↗
90. Visualization and analysis of atomistic simulation data with ovito–the open visualization tool10.1088/0965-0393/18/1/015012 ↗
91. General molecular dynamics approach to understand the mechanical anisotropy of monocrystalline silicon under the nanoscale effects of point defect10.3390/nano11081965 ↗
92. A grain boundary model and the mechanism of viscous intercrystalline slip10.1063/1.1698355 ↗
93. Structure and energy of (111) low-angle twist boundaries in Al, Cu and Ni10.1016/j.actamat.2012.11.010 ↗
94. Atomistic, generalized peierls-nabarro and analytical models for (111) twist boundaries in Al, Cu and Ni for all twist angles10.1016/j.actamat.2014.01.022 ↗
95. Structure and properties of dislocations in interfaces of bonded silicon wafers
96. Atomic scale displacement field induced by a near-Σ9 twin boundary in silicon
97. Sutton · 1995
98. Read-Shockley model for high-angle grain boundaries10.1016/0036-9748(89)90348-7 ↗
99. Dislocation structure and energy of high angle [001]twist boundaries: a computer simulation study10.1016/0001-6160(88)90101-0 ↗
100. Comparing grain boundary energies in face-centered cubic metals: al, Au, Cu and Ni10.1016/j.scriptamat.2010.06.040 ↗