Atomistic simulations-based understanding of the mechanism behind the role of second-phase SiC particles in fracture resistance of SiC-Si3N 4 nanocomposites

International Journal for Multiscale Computational Engineering

Volumn 7, Issue 4, 2009, Pages 277-294

  Samvedi, Vikas ^a   Tomar, Vikas ^a  

^a Purdue University   (United States)

Author keywords

Dynamic fracture; Molecular dynamics; Nanocomposites

Indexed keywords

ATOMISTIC SIMULATIONS; CONTINUUM SIMULATIONS; CRYSTALLINE SI; DYNAMIC FRACTURE; FRACTURE RESISTANCE; HIGH STRENGTH; INTERFACIAL BOUNDARY; INTERNAL STRESS; MOLECULAR DYNAMICS SIMULATIONS; NANO-SIZED; PRIMARY FACTORS; SECOND PHASE; SECOND PHASE PARTICLES; SIC PARTICLES; STRESS RAISERS; STRUCTURAL STRENGTH; WAKE REGION;

CRYSTALLINE MATERIALS; FRACTURE; GRAIN BOUNDARIES; MOLECULAR DYNAMICS; NANOCOMPOSITES; SILICON; SILICON CARBIDE; SILICON NITRIDE; SILICON WAFERS; SINGLE CRYSTALS; STRENGTHENING (METAL);

PARTICLE SIZE ANALYSIS;

EID: 70149096498     PISSN: 15431649     EISSN: None     Source Type: Journal    
DOI: 10.1615/IntJMultCompEng.v7.i4.40     Document Type: Conference Paper

References (82)

1. 4 composites. Compos. B. 30:647-655, 1999.
2. Ajayan, P. M., Schadler, L. S., and Braun, P. V., Nanocomposite Science and Technology. Wiley-VCH, New York, 2003.
3. Niihara, K., New design concept for structural ceramics-ceramic nanocomposites. J. Ceram. Soc. Jpn. 99:974-982, 1991.
4. Ohji, T., Jeong, Y.-K., Choa, Y.-H., and Ni-ihara, K., Strengthening and toughening mechanisms of ceramic nanocomposites. J. Am. Ce-ram. Soc. 81:1453-1460, 1998.
5. Rendtel, A., Hubner, H., Herrman, M., and Schubert, C. Silicon nitride/silicon carbide nanocomposite materials: II, hot strength, creep, and oxidation resistance. J. Am. Ceram. Soc. 81:1109-1120, 1998.
6. 4-SiCN: Influence of SiC nanocomposites on the creep behavior. Key Eng. Mater. 132-136:1970-1973, 1997.
7. 4-SiC composites. Am. Ceram. Soc. Bull. 66:347-352, 1987.
8. 4 composites. Ceram. Trans. 103:223-236, 2000.
9. 4-SiC composite system. J. Am. Ceram. Soc. 56:445-450, 1973.
10. Sternitzke, M., Review: Structural ceramic nanocomposites. J. Eur. Ceram. Soc. 17:1061-1082, 1997.
11. Wan, J., Duan, R.-G., Gasch, M. J., and Mukher-jee, A. K., Highly creep-resistant silicon nitride/silicon carbide nano-nano composites. J. Am. Ceram. Soc. 89:274-280, 2006.
12. Bill, J., and Aldinger, F., Precursort-derived covalent ceramics. Adv. Mater. 7:775-787, 1995.
13. Kroke, E., Li, Y.-L., Konetschny, C., Lecomte, E., Fasel, C., and Riedel, R., Silazane derived ceramics and related materials. Mater. Sci. Eng. R. 26 :197-199, 2000.
14. 3N4-32%SiC nanocomposites from amorphous Si-C-N powder with improved strength above 1200°C. J. Mater. Sci. Lett. 10 :112-114, 1990.
15. Riedel, R., Seher, M., and Becker, G., Sintering of amorphous polymer-derived Si, N and C containing composite powders. J. Eur. Ceram. Soc. 5:113-122, 1989.
16. Riedel, R., Streker, K., and Petzow, G., In-situ polysilane-derived silicon carbide particulates dispersed in silicon nitride composite. J. Am. Ceram. Soc. 72:2071-2077, 1989.
17. Wan, J., Duan, R.-G., Gasch, M. J., and Mukher-jee, A. K., Highly creep-resistant silicon nitride/silicon carbide nano-nano composites. J. Am. Ceram. Soc. 89:274-280, 2006.
18. Wan, J., Gasch, M. J., and Mukherjee, A. K., Silicon carbonitride ceramics produced by pyrolysis of polymer ceramic precursors. J. Mater. Res. 15 :1657-1660, 2000.
19. Choi, H.-J., Cho, K.-S., and Lee, J.-G. R-curve behavior of silicon-nitride-titanium nitride composites. J. Am. Ceram. Soc. 10:2681-2684, 1997.
20. 4 intergranular nanocomposites. Eng. Fract. Mech. 75:4501-4512, 2008.
21. 4 nanocomposites. Modell. Simul. Mater. Sci. Eng. 16 :035001, 2008.
22. Farkas, D., Willemann, M., and Hyde, B. Atomistic mechanisms of fatigue in nanocrystalline metals. Phys. Rev. Lett. 94:165502, 2005.
23. Yamakov, V., Wolf, D., Phillpot, S. R., and Gleiter, H., Deformation twinning in nanocrys-talline Al by molecular dynamics simulation. Acta Mater. 50:5005-5020, 2002.
24. Liao, X. Z., Zhou, F., Lavernia, E. J., He, D. W., and Zhua, Y. T., Deformation twins in nanocrystalline Al. Appl. Phys. Lett. 83:5062-5064, 2003.
25. Liao, X. Z., Zhou, F., Lavernia, E. J., Srini-vasan, S. G., Baskes, M. I., He, D. W., and Zhu, Y. T., Appl. Phys. Lett. 83:632-634, 2003.
26. Abraham, F. F., How fast can cracks move? A research adventure in materials failure using millions of atoms and big computers. Adv. Phys. 52 :727-790, 2003.
27. Kadau, K., Germann, T. C., Lomdahl, P. S., and Holian, B. L., Microscopic view of structural phase transitions induced by shock waves. Science. 296:1681, 2002.
28. Dionald, W. A. R. D., Curtin, W. A., and Yue, Q., Mechanical behavior of aluminum-silicon nanocomposites: A molecular dynamics study. Acta Mater. 54:4441-4451, 2006.
29. Song, M., and Chen, L., Molecular dynamics simulation of the fracture in polymer-exfoliated layered silicate nanocomposites. Macromol. Theory Simul. 15:238-245, 2006.
30. 3+fcc-Al composites using classical molecular dynamics. J. Mech. Phys. Solids. 55:1053-1085, 2007.
31. Zeng, Q. H., Yu, A. B., and Lu, G. Q., Molecular dynamics simulations of organoclays and polymer nanocomposites. Int. J. Nanotechnol. 5:277-290, 2008.
32. Zeng, Q. H., Yu, A. B., Lu, G. Q., and Standish, R. K. Molecular dynamics simulation of organic-inorganic nanocomposites: Layering behavior and interlayer structure of organ-oclays. Chem. Mater. 15:4732-4738, 2003.
33. Tsuruta, K., Totsuji, H., and Totsuji, C., Neck formation processes of nanocrystalline silicon carbide: A tight-binding molecular dynamics study. Philos. Mag. Lett. 81:357-366, 2001. (Pubitemid 34590552)
34. Tsuruta, K., Totsuji, H., and Totsuji, C. Parallel tight-binding molecular dynamics for high-temperature neck formation processes of nanocrystalline silicon carbide. Mater. Trans. 42 :2261-2265, 2001. (Pubitemid 34086752)
35. 4 nanopixels. Phys. Rev. Lett. 87:086104, 2001.
36. 4 lattice with a simple mechanical model. Phys. Rev. B. 48:13326-13332, 1993.
37. 3+fcc-Al ceramic-metal composites. Appl. Phys. Lett. 88:233107, 2006.
38. Tomar, V., Zhai, J., and Zhou, M., Bounds for element size in a variable stiffness cohesive finite element model. Int. J. Numer. Methods Eng. 61 :1894-1920, 2004.
39. Klopp, R. W., and Shockey, D. A., The strength behavior of granulated silicon carbide at high strain rates and confining pressure. J. Appl. Phys. 70:7318-7326, 1991.
40. Holmquist, T. J., and Johnson, G. R., Response of silicon carbide to high velocity impact. J. Appl. Phys. 91:5858-5866, 2002.
41. Walker, J. Analytically modeling hypervelocity penetration of thick ceramic targets. Int. J. Impact Eng. 29:747-755, 2003.
42. Loubens, A., Rivero, C., Boivin, P., Charlet, B., Fortunier, R., and Thomas, O., Investigation of local stress fields: Finite element modeling and high-resolution X-ray diffraction, in Thin Films Stresses and Mechanical Properties XI, pp. 229-234, 2005.
43. Minnaar, K., Experimental and numerical analysis of damage in laminate composites under low velocity impact loading. Ph.D. diss., Georgia Institute of Technology, Atlanta, 2002.
44. Tomar, V., and Zhou, M., Deterministic and stochastic analyses of dynamic fracture in two-phase ceramic microstructures with random material properties. Eng. Fract. Mech. 72:1920-1941, 2005.
45. Zhai, J., Tomar, V., and Zhou, M., Microme-chanical modeling of dynamic fracture using the cohesive finite element method. J. Eng. Mater. Technol. 126:179-191, 2004.
46. Xu, X. P., and Needleman, A., Numerical simulations of fast crack growth in brittle solids. J. Mech. Phys. Solids. 42:1397-1434, 1994.
47. Sorensen, B. F., and Jacobsen, T. K., Determination of cohesive laws by the J integral approach. Eng. Fract. Mech. 70:1841-1858, 2003.
48. Cornec, A., Scheider, I., and Schwalbe, K.-H., On the practical application of the cohesive zone model. Eng. Fract. Mech. 70:1963-1987, 2003.
49. Espinosa, H. D., Dwivedi, S., and Lu, H. C. Modeling impact induced delamination of woven fiber reinforced composites with contact/cohesive laws. Comput. Methods Appl. Mech. Eng. 183:259-290, 2000.
50. 4-SiC nanocomposites. J. Mater. Sci. Lett. 9:598-599, 1990.
51. Schwetz, K. A., Kempf, T., Saldsleder, D., and Telle, R., Toughness and hardness of LPS-SiC and LPS-SiC based composites. Ceram. Eng. Sci. Proc. 25:579-588, 2004.
52. Messier, D. R., and Croft, W. J., Silicon nitride. Report AMMRC TR 82-42. Army Research Laboratory AMMRC TR 82 42, 1982.
53. Liu, X.-J., Huang, Z.-Y., Pu, X.-P., Subn, X.-W., and Huang, L.-P., Influence of planetary high-energy ball milling on microstructure and mechanical properties of silicon nitride ceramics. Am. Ceram. Soc. 88:1323-1326, 2005.
54. Blugan, G., Hadad, Y. M., Janczak-Rusch, J., Kuebler, J., and Graulez, T., Fractography, mechanical properties, and microstructure of commercial silicon nitride titanium nitride composites. J. Am. Ceram. Soc. 88:926-933, 2005.
55. Latapie, A., and Farkas, D., Molecular dynamics investigation of the fracture behavior of nanocrystalline α-Fe. Phys. Rev. B. 69:134110-134118, 2004.
56. 4. J. Chem. Phys. 97 : 5048-5062, 1992.
57. Mota, F. D. B., Justo, J. F., and Fazzio, A., Hydrogen role on the properties of amorphous silicon nitride. J. Appl. Phys. 86:1843-1847, 1999.
58. Ching, W.-Y., Xu, Y.-N., Gale, J. D., and Ruehle, M., Ab-initio total energy calculation of α α- tnd β-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics. J. Am. Ceram. Soc. 81:3189-3196, 1998.
59. 4 from first-principles calculations. J. Appl. Phys. 93:5175-5180, 2003.
60. Morkoc, H., Strite, S., Gao, G. B., Lin, M. E., Sverdlov, B., and Burns, M., Large-band-gap SIC, Ill-V nitride, and II-VI ZnSe-based semiconductor device technologies. J. Appl. Phys. 76 :1363-1398, 1994.
61. Tersoff, J., Empirical interatomic potential for silicon with improved elastic properties. Phys. Rev. B. 38:9902-9905, 1988.
62. Tersoff, J., Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Phys. Rev. B. 39:5566-5568, 1989.
63. Tersoff, J., Carbon defects and defect reactions in silicon. Phys. Rev. Lett. 64:1757-1760, 1990.
64. Huang, H., Ghoniem, N. M., Wong, J. K., and Baskes, M. I., Molecular dynamics determination of defect energetics in β-SiC using three representative empirical potentials. Model. Simul. Mater. Sci. Eng. 3(5):615-627, 1995.
65. Noreyan, A., Amar, J. G., and Marinescu, I., Molecular dynamics simulations of nanoinden-tation of β-SiC with diamond indentor. Mater. Sci. Eng. B. 117:235-240, 2005.
66. Ma, Y., and Garofalini, S. H., Application of the Wolf damped Coulomb method to simulations of SiC. J. Chem Phys. 122:094508, 2005.
67. Marian, C. M., Gastreich, M., and Gale, J. D., Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications. Phys. Rev. B. 62:3117-3124, 2000.
68. Vincent, J., and Merz, K. M., A highly portable parallel implementation of AMBER using the Message Massing Interface standard. J. Comput. Chem. 11:1420-1427, 1995.
69. Jian, W., Kaiming, Z., and Xide, X., Pair potentials for C-C, Si-Si and Si-C from inversion of the cohesive energy. J. Phys. Condens. Matter. 6:989-996, 1994.
70. 3 material system using classical molecular dynamics. Ph.D. diss., Georgia Institute of Technology, Atlanta, 2005.
71. Smith, W., Yong, C. W., and Rodger, P. M., DL POLY: Application to molecular simulation. Mol. Simul. 28:385-471, 2002.
72. Ding, H.-Q., Karasawa, N., and Goddard, W. A., III. Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions. J. Chem. Phys. 97:4309-4315, 1992.
73. Wolf, D., Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem. Phys. Rev. Lett. 68:3315-3318, 1992.
74. Darden, T. A., York, D. M., and Pedersen, L. G., Particle mesh Ewald: An N.log(N) method for Ewald sums in large systems. J. Chem. Phys. 98 :10089-10092, 1993.
75. 3. Phys. Rev. B. 73:174116, 2006.
76. Schiøtz, J., Di Tolla, F. D., and Jacobsen, K. W., Softening of nanocrystalline metals at very small grain sizes. Nature. 391:561-563, 1998.
77. Van Swygenhoven, H., and Caro, A., Plastic behavior of nanophase Ni: A molecular dynamics computer simulation. Appl. Phys. Lett. 71:1652-1654, 1997. (Pubitemid 127640037)
78. Spearot, D. E., Jacob, K. I., and McDowell, D. L., Nucleation of dislocations from [001] bicrystal interfaces in aluminum. Acta Mater. 53:3579-3589, 2005.
79. Schiøtz, J., Vegge, T., Di Tolla, F. D., and Jacobsen, K. W., Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B. 60:11971-11983, 1999.
80. Melchionna, S., Ciccotti, G., and Holian, B. L., Hoover NPT dynamics for systems varying in shape and size. Mol. Phys. 78:533-544, 1993.
81. Zhou, M., A new look at the atomic level virial stress On continuum-molecular system equivalence. Proc. R. Soc. London, Ser. A. 459:2347-2392, 2003.
82. Perez-Regueiro, J., Pastor, J. Y., Llorca, J., Elices, M., Miranzo, P., and Moya, J. S., Revisiting the mechanical behavior of aluminum/silicon carbide nanocomposites. Acta Mater. 46:5399-5411, 1998.