Molecular dynamics simulations of amorphous Si-C-N ceramics: Composition dependence of the atomic structure

Journal of the American Ceramic Society

Volumn 86, Issue 8, 2003, Pages 1409-1414

  Resta, Nicoletta ^a   Kohler, Christopher ^a   Trebin, Hans Rainer ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; COMPOSITION; COMPOSITION EFFECTS; CRYSTAL ATOMIC STRUCTURE; MOLECULAR DYNAMICS; NITROGEN; SILICON; STOICHIOMETRY;

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMIC SIMULATION;

CERAMIC MATERIALS;

EID: 0042009733     PISSN: 00027820     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1151-2916.2003.tb03484.x     Document Type: Article

References (16)

1. J. Bill, J. Seitz, G. Thurn, J. Dürr, J. Canel, B. Z. Janos, A. Jalowiecki, D. Sauter, S. Schempp, H. P. Lamparter, J. Mayer, and F. Aldinger, "Structure Analysis and Properties of Si-C-N Ceramics Derived from Polysilazanes," Phys. Status Solid: A, 166 269-95 (1998).
2. H.-J. Kleebe, D. Suttor, H. Müller, and G. Ziegler, "Decomposition-Crystallization of Polymer-Derived Si-C-N Ceramics," J. Am. Ceram. Soc., 81 [11] 2971-77 (1998).
3. H. J. Seifert, J. Peng, H. L. Lukas, and F. Aldinger, "Phase Equilibria and Thermal Analysis of Si-C-N Ceramics," J. Alloys Comp., 320, 251-61 (2001).
4. 33 Ceramics," J. Non-Cryst. Solids, 232-234, 155-61 (1998).
5. S. Schempp, J. Dürr, P. Lamparter, J. Bill, and F. Aldinger, "Study of the Atomic Structure and Phase Separation in Amorphous Si-C-N Ceramics by X-ray and Neutron Diffraction," Z. Naturforsch., 53A, 127-33 (1998).
6. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids. Oxford Science Publications, Oxford, U.K., 1987.
7. D. Frenkel and B. Smit, Understanding Molecular Simulations. Academic Press, New York, 1996.
8. K. Matsunaga, Y. Iwamoto, C. A. J. Fisher, and H. Matsubara, "Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics," J. Ceram. Soc. Jpn., 107 [11] 1025-31 (1999).
9. M. Amkreutz and T. Frauenheim, "Understanding Precursor-Derived Amorphous Si-C-N Ceramics on the Atomic Scale," Phys. Rev. B, 65 [1-9] 134113 (2002).
10. J. Tersoff, "Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon," Phys. Rev. Lett., 61 [25] 2879-82 (1988).
11. J. Tersoff, "New Empirical Model for the Structural Properties of Silicon," Phys. Rev. Lett., 56 [6] 632-35 (1986).
12. J. Tersoff, "Modeling Solid State Chemistry: Interatomic Potentials for Multicomponent Systems," Phys. Rev. B, 39 [8] 5566-68 (1989).
13. F. de Brito Mota, J. F. Justo, and A. Fazzio, "Structural Properties of Amorphous Silicon Nitride," Phys. Rev. B, 58 [13] 8323-27 (1998).
14. M. Seher, J. Bill, R. Riedel, and F. Aldinger, "Processing and Properties of Carbon Containing Silicon Nitride Ceramics Derived from the Pyrolysis of Polyhydridochlorosilazanes," Key Eng. Mater., 89-91, 101 (1994).
15. J. Bill, J. Schuhmacher, K. Müller, S. Schempp, J. Seitz, J. Dürr, H. P. Lamparter, J. Golczewski, J. Peng, H. J. Seifert, and F. Aldinger, "Investigations into the Structural Evolution of Amorphous Si-C-N Ceramics from Precursors," Z. Metallkd., 91, 335-51 (2000).
16. J. Bill, private communication.