Atomistic analyses of the effect of temperature and morphology on mechanical strength of Si-C-N and Si-C-O nanocomposites

Journal of the European Ceramic Society

Volumn 30, Issue 11, 2010, Pages 2223-2237

  Tomar, Vikas ^a   Gan, Ming ^a   Kim, Han Sung ^a  

^a Purdue University   (United States)

Author keywords

Failure analysis; Nanocomposites; Si3N4; SiC; SiO2

Indexed keywords

ATOMISTIC ANALYSIS; CRYSTALLINITIES; DEFORMATION MECHANISM; EFFECT OF TEMPERATURE; MECHANICAL BEHAVIOR; MECHANICAL DEFORMATION; MECHANICAL STRENGTH; MICRO-STRUCTURAL; NANO DOMAIN; SECOND PHASE; SIC PARTICLES; TEMPERATURE CHANGES; TEMPERATURE DEPENDENT; TEMPERATURE INCREASE; WALL THICKNESS;

DEFORMATION; FAILURE ANALYSIS; MOLECULAR DYNAMICS; NANOCOMPOSITES; QUALITY ASSURANCE; SILICON CARBIDE; STRESS CONCENTRATION;

SILICON;

EID: 77953537727     PISSN: 09552219     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jeurceramsoc.2010.03.002     Document Type: Article

References (43)

1. 4 composites. Compos Part B: Eng 1999, 30:647-655.
2. Ajayan P.M., Schadler L.S., Braun P.V. Nanocomposite science and technology 2003, Wiley-VCH.
3. Niihara K. New design concept for structural ceramics-ceramic nanocomposites. J Ceram Soc Jpn: The Centennial Memorial Issue 1991, 99(10):974-982.
4. Ohji T., Jeong Y.-K., Choa Y.-H., Niihara K. Strengthening and toughening mechanisms of ceramic nanocomposites. J Am Ceram Soc 1998, 81(6):1453-1460.
5. Rendtel A., Hubner H., Herrman M., Schubert C. Silicon nitride/silicon carbide nanocomposite materials: II. Hot strength, creep, and oxidation resistance. J Am Ceram Soc 1998, 81(5):1109-1120.
6. Bois L., Maquet J., Babonneau F., Bahloul D. Structural characterization of sol-gel derived oxycarbide glass. 2. Study of thermal stability of silicon oxycarbide phase. Chem Mater 1995, 7:975-981.
7. Kleebe H.-J., Turquat C., Soraru G.D. Phase separation in an SiCO glass studied by transmission electron microscopy and electron energy-loss spectroscopy. J Am Ceram Soc 2001, 84(5):1073-1080.
8. Saha A., Raj R., Williamson D.L., Kleebe H.-J. Characterization of nanodomains in polymer-derived SiCN ceramics employing multiple techniques. J Am Ceram Soc 2005, 88(1):232-234.
9. Saha A., Raj R., Williamson D.L. A model for the nanodomains in polymer-derived SiCO. J Am Ceram Soc 2006, 89(7):2188-2195.
10. Saha A., Raj R. Crystallization maps for SiCO amorphous ceramics. J Am Ceram Soc 2007, 90(2):578-583.
11. 4 nanocomposites. Model Simul Mater Sci Eng 2008, 16:035001.
12. 4 intergranular nanocomposites. Eng Fract Mech 2008, 75:4501-4512.
13. Tomar V, Samvedi V. Atomistic simulations based understanding of the mechanism behind the role of second phase SiC particles in fracture resistance of SiC-Si3N4 nanocomposites. Int J Multiscale Comput Eng 2009; 7(4):277-94.
14. Tomar V, Samvedi V, Kim H. Atomistic understanding of the particle clustering and particle size effect on the room temperature strength of SiC-Si3N4 nanocomposites. Int J Multiscale Comput Eng Special Issue on Advances in Computational Materials Science 2010; 8(4).
15. Bill J., Kamphowe T.W., Mueller A., Wichmann T., Zern A., Jalowieki A., Mayer J., Weinmann M., Schuhmacher J., Mueller K., Peng J., Seifert H.J., Aldinger F. Precursor-derived Si-(B-)C-N ceramics: thermolysis, amorphous state, and crystallization. Appl Organomet Chem 2001, 2001(15):777-793.
16. 4/SiC ceramics. Compos Part A 1996, 27A:721.
17. Dionald W.A.R.D., Curtin W.A., Yue Q. Mechanical behavior of aluminum-silicon nanocomposites: a molecular dynamics study. Acta Mater 2006, 54(17):4441-4451.
18. Song M., Chen L. Molecular dynamics simulation of the fracture in polymer-exfoliated layered silicate nanocomposites. Macromol Theory Simul 2006, 15(3):238-245.
19. 3+fcc-Al composites using classical molecular dynamics. J Mech Phys Solids 2007, 55:1053-1085.
20. Zeng Q.H., Yu A.B., Lu G.Q. Molecular dynamics simulations of organoclays and polymer nanocomposites. Int J Nanotechnol 2008, 5(2-3):277-290.
21. Zeng Q.H., Yu A.B., Lu G.Q., Standish R.K. Molecular dynamics simulation of organic-inorganic nanocomposites: layering behavior and interlayer structure of organoclays. Chem Mater 2003, 15:4732-4738.
22. Tsuruta K., Totsuji H., Totsuji C. Neck formation processes of nanocrystalline silicon carbide: a tight-binding molecular dynamics study. Philos Mag Lett 2001, 81(5):p357.
23. Tsuruta K., Totsuji H., Totsuji C. Parallel tight-binding molecular dynamics for high-temperature neck formation processes of nanocrystalline silicon carbide. Mater Trans 2001, 42(11):p2261.
24. 4 lattice with a simple mechanical model. Phys Rev B 1993, 48(18):13326-13332.
25. 4 nanopixels. Phys Rev Lett 2001, 87(8):086104.
26. 3+fcc-Al ceramic-metal composites. Appl Phys Lett 2006, 88(1-3):p233107.
27. 4. J Chem Phys 1992, 97(7):5048-5062.
28. Mota F.d.B., Justo J.F., Fazzio A. Hydrogen role on the properties of amorphous silicon nitride. J Appl Phys 1999, 86(4):1843-1847.
29. Kroll PM. Computer simulations and X-ray absorption near edge structure of silicon nitride and silicon carbonitride. PhD thesis, Technische Hochschule Darmstadt, Darmstadt, Germany; 1996.
30. Ching W.-Y., Xu Y.-N., Gale J.D., Ruehle M. Ab-initio total energy calculation of α- and β-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics. J Am Ceram Soc 1998, 81(12):3189-3196.
31. Matsunaga K., Iwamoto Y. Molecular dynamics study of atomic structure and diffusion behavior in amorphous silicon nitride containing boron. J Am Ceram Soc 2001, 84(10):2213-2219.
32. 4 based ceramics: roles of sintering additives and of SiC particle content. Acta Mater 2002, 50(7):1669-1682.
33. Morkoc H., Strite S., Gao G.B., Lin M.E., Sverdlov B., Burns M. Large-band-gap SIC, III-V nitride, and II-VI ZnSe-based semiconductor device technologies. J Appl Phys 1994, 76(3):1363-1398.
34. Tersoff J. Empirical interatomic potential for silicon with improved elastic properties. Phys Rev B 1988, 38:9902-9905.
35. Tersoff J. Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys Rev B (Rapid Commun) 1989, 39(8):5566-5568.
36. Tersoff J. Carbon defects and defect reactions in silicon. Phys Rev Lett 1990, 64:1757-1760.
37. Noreyan A., Amar J.G., Marinescu I. Molecular dynamics simulations of nanoindentation of β-SiC with diamond indenter. Mater Sci Eng B 2005, 117:235-240.
38. 2 system based on force matching. Comput Mater Sci 2002, 25:447-456.
39. Matsunaga K., Fisher C., Matsubara H. Tersoff potential parameters for simulating cubic boron carbonitrides. Jpn J Appl Phys 2000, 39:L48-L51.
40. 3 material system using classical molecular dynamics, in Mechanical Engineering. 2005, Georgia Institute of Technology, Atlanta, p. 295.
41. Smith W., Yong C.W., Rodger P.M. DL_POLY: application to molecular simulation. Mol Simul 2002, 28(5):385-471.
42. Melchionna S., Ciccotti G., Holian B.L. Hoover NPT dynamics for systems varying in shape and size. Mol Phys 1993, 78(3):533-544.
43. Zhou M. A new look at the atomic level virial stress-on continuum-molecular system equivalence. Proc R Soc Lond A 2003, 459:2347-2392.