On the structure of (111) twist grain boundaries in diamond: atomistic simulations with Tersoff-type interatomic potentials
Source abstract
Abstract
In nanocrystalline diamond thin films, the high grain boundary density and the associated grain boundary properties may dominate the overall material behavior. In the present work, we systematically investigate (111) twist grain boundaries in diamond carbon by using atomistic simulations with Tersoff-type potential. Our work reveals the relation between atomic scale grain boundary structure and bicrystallography, bond deformation, point defect population. A comparative study with diamond silicon highlights general trends in the grain boundary energy as a function of the misorientation. We predict a transition between glide-plane grain boundary position and shuffle-plane grain boundary with increasing misorientation in diamond cubic materials with a (111) twist grain boundary.
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Research context
OpenAlex topics: Diamond and Carbon-based Materials Research · Metal and Thin Film Mechanics · Advanced materials and composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (67)
Show source-provided references
1. Pierson · 2012
2. Diamond thin films: a 21st-century material10.1098/rsta.2000.0542 ↗
3. Diamond radiation detectors10.1016/0925-9635(93)90266-5 ↗
4. Diamond and diamond-like carbon mems10.1088/0960-1317/17/7/S12 ↗
5. Spear · 1994 · 25
6. Ultrananocrystalline and nanocrystalline diamond thin films for mems/nems applications10.1557/mrs2010.550 ↗
7. Nanocrystalline diamond films10.1146/annurev.matsci.29.1.211 ↗
8. Grain boundaries and grain size distributions in nanocrystalline diamond films derived from fullerene precursors
9. Thermal properties of graphene and nanostructured carbon materials10.1038/nmat3064 ↗
10. Thermal transport and grain boundary conductance in ultrananocrystalline diamond thin films10.1063/1.2199974 ↗
11. Nanocrystalline diamond10.1016/j.diamond.2011.02.015 ↗
12. Grain boundary structure and electrical activity in shaped silicon10.1016/0022-0248(90)90330-N ↗
13. Effect of grain boundary segregation on thermal conductivity of hot-pressed silicon carbide10.1016/S1359-6454(96)00298-4 ↗
14. Atomic scale studies of solute-atom segregation at grain boundaries: experiments and simulations10.1016/0022-3697(94)90123-6 ↗
15. Fullerenes as precursors for diamond film growth without hydrogen or oxygen additions10.1063/1.111872 ↗
16. Chemical vapour deposition and characterization of smooth {100}-faceted diamond films10.1016/0925-9635(93)90047-6 ↗
17. Grain boundaries in semiconductors
18. Determination of the five parameter grain boundary character distribution of nanocrystalline alpha-zirconium thin films using transmission electron microscopy10.1016/j.actamat.2017.03.041 ↗
19. Plastic strain-induced grain boundary migration (sibm) in pure aluminum: sem in-situ and afm examinations10.1016/j.ijplas.2018.11.007 ↗
20. The role of disconnections in deformation-coupled grain boundary migration10.1016/j.actamat.2014.05.062 ↗
21. Disconnection description of triple-junction motion10.1073/pnas.1820789116 ↗
22. Grain boundary engineering: historical perspective and future prospects10.1007/s10853-011-5393-z ↗
23. Stabilizing nanostructures in metals using grain and twin boundary architectures10.1038/natrevmats.2016.19 ↗
24. On the structure of tilt grain boundaries in cubic metals i. symmetrical tilt boundaries
25. Grain-boundary kinetics: a unified approach10.1016/j.pmatsci.2018.05.004 ↗
26. Models of grain boundaries in the diamond lattice i. tilt about i 1010.1016/S0031-8914(59)94454-4 ↗
27. Models of grain boundaries in the diamond lattice: ii. tilt about< 001> and theory10.1016/0031-8914(60)90016-1 ↗
28. < 011> Tilt boundaries in the diamond cubic lattice10.1080/01418618108239510 ↗
29. Tight-binding study of tilt grain boundaries in diamond10.1103/PhysRevB.54.132 ↗
30. Atomistic simulations of structures and mechanical properties of< 011> tilt grain boundaries and their triple junctions in diamond10.1103/PhysRevB.60.7053 ↗
31. Bollmann · 2012
32. Coincidence-site lattices and complete pattern-shift in cubic crystals10.1107/S056773947400043X ↗
33. Fast parallel algorithms for short-range molecular dynamics
34. Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide10.1103/PhysRevB.71.035211 ↗
35. Empirical interatomic potential for carbon, with applications to amorphous carbon10.1103/PhysRevLett.61.2879 ↗
36. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films10.1103/PhysRevB.42.9458 ↗
37. J.P. Hirth, J. Lothe, T. Mura, Theory of dislocations, 1983.10.1115/1.3167075 ↗
38. Periodic grain boundary structures in aluminium. ii. a geometrical method for analysing periodic grain boundary structure and some related transmission electron microscope observations
39. Priester · 2012 · 172
40. < 110> Symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies10.1103/PhysRevB.54.6999 ↗
41. Atomistic simulations of grain boundary transformation under high pressures in mgo10.1016/j.physb.2017.03.014 ↗
42. Are the structures of twist grain boundaries in silicon ordered at 0 k?10.1103/PhysRevLett.96.055505 ↗
43. Atomistic simulation of [001] symmetrical tilt grain boundaries in nial10.1080/014186198253679 ↗
44. Interaction of point defects with grain boundaries in fcc metals10.1023/A:1026195911339 ↗
45. Probing grain boundary sink strength at the nanoscale: energetics and length scales of vacancy and interstitial absorption by grain boundaries in α-fe10.1103/PhysRevB.85.064108 ↗
46. Sutton · 1995
47. Grain boundary structure and kinetics
48. Automated identification and indexing of dislocations in crystal interfaces10.1088/0965-0393/20/8/085007 ↗
49. Klassen-Neklyudova · 2012
50. Pan · 2013
51. Electronic structure of twin boundaries in 3c-sic, si and diamond
52. Boundary defects, and atomistic aspects of boundary sliding and diffusional creep10.1016/0039-6028(72)90273-7 ↗
53. Role of bonding and coordination in the atomic structure and energy of diamond and silicon grain boundaries10.1557/JMR.1998.0292 ↗
54. Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries10.1103/PhysRevB.65.045403 ↗
55. Atomic and electronic structure of high-energy grain boundaries in silicon and carbon10.1016/S0927-0256(00)00194-4 ↗
56. Control of diamond film microstructure by ar additions to ch 4/h 2 microwave plasmas10.1063/1.368331 ↗
57. Dislocations in diamond: dissociation into partials and their glide motion10.1103/PhysRevB.68.014115 ↗
58. Dislocations in particular structures
59. Stacking fault energy in silicon10.1063/1.1728570 ↗
60. The stacking-fault energy in germanium10.1063/1.1753762 ↗
61. Screw dislocation networks generated in ge and si by stage iv compression10.1080/01418618508237595 ↗
62. Tem observations on grain boundaries in sintered silicon10.1080/01418617908234861 ↗
63. Dislocations in diamond: core structures and energies10.1103/PhysRevB.65.205205 ↗
64. Core structure of a screw dislocation in a diamond-like structure10.1080/01418610008212071 ↗
65. Atomic structure of (111) twist grain boundaries in fcc metals10.1080/01418619008234943 ↗
66. Tight-binding study of grain boundaries in si: energies and atomic structures of twist grain boundaries10.1103/PhysRevB.49.17102 ↗
67. Order and structural units in simulations of twist grain boundaries in silicon at absolute zero10.1103/PhysRevB.74.134101 ↗