Energetics and structure of 〈0 0 1〉 tilt grain boundaries in SiC

Modelling and Simulation in Materials Science and Engineering

Volumn 18, Issue 7, 2010, Pages

  Wojdyr, Marcin ^a,b   Khalil, Sarah ^b   Liu, Yun ^b   Szlufarska, Izabela ^b  

^a INSTITUTE OF HIGH PRESSURE PHYSICS   (Poland)

^b University of Wisconsin Madison   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CONFIGURATION; ATOMIC STRUCTURE; DISLOCATION CORE; EMPIRICAL POTENTIALS; LOWEST ENERGY STRUCTURE; MINIMUM-ENERGY STRUCTURES; STRUCTURAL UNIT; TERSOFF POTENTIAL; TILT GRAIN BOUNDARY;

FISSION PRODUCTS; GRAIN BOUNDARIES; GRAIN SIZE AND SHAPE; MOLECULAR DYNAMICS; SILICON CARBIDE;

ATOMS;

EID: 77958024521     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/18/7/075009     Document Type: Article

References (44)

1. Sutton A P and Balluffi R W 1995 Interfaces in Crystalline Materials (Oxford: Oxford University Press)
2. Kohyama M 2002 Computational studies of grain boundaries in covalent materials Modelling Simul. Mater. Sci. Eng. 10 R31-R59
3. Watanabe T and Tsurekawa S 2004 Toughening of brittle materials by grain boundary engineering Mater. Sci. Eng. A-Struct. Mater. Prop. 387 447-55
4. Khalil S, Shrader D, Heim A, Morgan D and Szlufarska I 2010 Ag diffusion along Σ3 grain boundary in cubic silicon carbide, (in preparation)
5. Lauf R J, Lindemer T B and Pearson R L 1984 Out-of-reactor studies of fission product-silicon carbide interactions in HTGR fuel particles J. Nucl. Mater. 120 6-30
6. Tsurekawa S, Watanabe T, Watanabe H and Tamari N 2003 The control of intergranular oxidation brittleness in silicon carbides by grain boundary engineering Key Eng. Mater. 247 327-30
7. Kohyama M 2002 Ab initio study of the tensile strength and fracture of coincidence tilt boundaries in cubic SiC: polar interfaces of the {1 2 2} Σ = 9 boundary Phys. Rev. B 65 184107
8. Rulis P, Ching W Y and Kohyama M 2004 Ab initio ELNES/XANES spectral calculation of polar and non-polar grain boundaries in beta-SiC Acta Mater. 52 3009-18
9. Tanaka K and Kohyama M 2002 Experimental and theoretical study of Σ = 3 incoherent twin boundary in β-SiC Phil. Mag. A-Phys. Condens. Matter Struct. Defects 82 215-29
10. Swaminathan N, Kamenski P, Morgan D and Szlufarska I 2010 Effects of grain size and grain boundaries on defect production in nanocrystalline 3C-SiC Acta Mater. 58 2843-53
11. Kohler C 2002 Atomistic modelling of structures of tilt grain boundaries and antiphase boundaries in β-silicon carbide Phys. Status Solidi b-Basic Res. 234 522-40
12. Zhang J, Wang C-Z and Ho K-M 2009 Finding the low-energy structures of Si[0 0 1] symmetric tilted grain boundaries with a genetic algorithm Phys. Rev. B 80 174102
13. Shenderova O A, Brenner D W and Yang L H 1999 Atomistic simulations of structures and mechanical properties of polycrystalline diamond: symmetrical 〈001〉 tilt grain boundaries Phys. Rev. B 60 7043-52
14. Rittner J D and Seidman D N 1996 〈110〉 symmetric tilt grain-boundary structures in fcc metals with low stacking-fault energies Phys. Rev. B 54 6999-7015
15. Mishin Y and Farkas D 1998 Atomistic simulation of [00 1] symmetrical tilt grain boundaries in NiAl Phil. Mag. A-Phys. Condens. Matter Struct. Defects 78 29-56
16. Tschopp M A, Tucker G J and McDowell D L 2007 Structure and free volume of 〈110〉 symmetric tilt grain boundaries with the E structural unit Acta Mater. 55 3959-69
17. Olmsted D L, Foiles S M and Holm E A 2009 Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy Acta Mater. 57 3694-703
18. Spearot D E, Capolungo L, Qu J and Cherkaoui M 2008 On the elastic tensile deformation of 〈1 0 0〉 bicrystal interfaces in copper Comput. Mater. Sci. 42 57-67
19. von Alfthan S, Haynes P D, Kaski K and Sutton A P 2006 Are the structures of twist grain boundaries in silicon ordered at 0 K? Phys. Rev. Lett. 96 055505
20. Brown J A and Mishin Y 2007 Dissociation and faceting of asymmetrical tilt grain boundaries: molecular dynamics simulations of copper Phys. Rev. B 76 134118
21. von Alfthan S, Kaski K and Sutton A P 2006 Order and structural units in simulations of twist grain boundaries in silicon at absolute zero Phys. Rev. B 74 134101
22. Reed-Hill R E and Abbaschian R 1992 Physical Metallurgy Principles 3rd ed (Boston, MA: PWS-Kent Publishing Co.)
23. Wolf D 1989 A Read-Shockley model for high-angle grain boundaries Scr. Metall. 23 1713-8 (Pubitemid 20620535)
24. He Y L and Jonas J J 2008 Maximum disorientation angles between crystals of any point groups and their corresponding rotation axes J. Appl. Crystallogr. 41 803-7
25. Vashishta P, Kalia R K, Nakano A and Rino J P 2007 Interaction potential for silicon carbide: a molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide J. Appl. Phys. 101 103515
26. Szlufarska I, Nakano A and Vashishta P 2005 A crossover in the mechanical response of nanocrystalline ceramics Science 309 911-4
27. Mo Y F and Szlufarska I 2007 Simultaneous enhancement of toughness, ductility, and strength of nanocrystalline ceramics at high strain-rates Appl. Phys. Lett. 90 181926
28. Chatterjee A, Kalia R K, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P, Loong C K, Winterer M and Klein S 2000 Sintering, structure, and mechanical properties of nanophase SiC: a molecular-dynamics and neutron scattering study Appl. Phys. Lett. 77 1132-4
29. Tersoff J 1989 Modeling solid-state chemistry: interatomic potentials for multicomponent systems Phys. Rev. B 39 5566
30. Tang M and Yip S 1995 Atomistic simulation of thermomechanical properties of β-SiC Phys. Rev. B 52 15150
31. Tersoff J 1990 Carbon defects and defect reactions in silicon Phys. Rev. Lett. 64 1757
32. Porter L J, Li J and Yip S 1997 Atomistic modeling of finite-temperature properties of β-SiC: I. Lattice vibrations, heat capacity, and thermal expansion J. Nucl. Mater. 246 53-9
33. Mattoni A, Colombo L and Cleri F 2005 Atomic scale origin of crack resistance in brittle fracture Phys. Rev. Lett. 95 115501
34. Plimpton S 1995 Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 117 1-19
35. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
36. Li J 2003 AtomEye: an efficient atomistic configuration viewer Modelling Simul. Mater. Sci. Eng. 11 173-7
37. Deaven D M and Ho K M 1995 Molecular geometry optimization with a genetic algorithm Phys. Rev. Lett. 75 288
38. Read W T and Shockley W 1950 Dislocation models of crystal grain boundaries Phys. Rev. 78 275
39. Hirth J P and Lothe J 1992 Theory of Dislocations (Malabar, FL: Krieger)
40. Halicioglu T 1995 Comparative study on energy-and structure-related properties for the (1 0 0) surface of β-SiC Phys. Rev. B 51 7217
41. Randle V 2006 'Special' boundaries and grain boundary plane engineering Scr. Mater. 54 1011-5 (Pubitemid 43098913)
42. Wales D J and Scheraga H A 1999 Global optimization of clusters, crystals, and biomolecules Science 285 1368-72
43. Wang Y, Zhuang J and Ning X-J 2008 Global optimization method for cluster structures Phys. Rev. E 78 026708
44. Goedecker S 2004 Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems J. Chem. Phys. 120 9911