Hostname: page-component-78c5997874-t5tsf Total loading time: 0 Render date: 2024-11-13T11:29:07.918Z Has data issue: false hasContentIssue false
  • English
  • Français

Atomistic Structure of Calcium Silicate Intergranular Films Between Prism and Basal Planes in Silicon Nitride: A Molecular Dynamics Study

Published online by Cambridge University Press:  03 March 2011

Xiaotao Su  and
Stephen H. Garofalini
Xiaotao Su
Affiliation:
Department of Ceramics and Materials Engineering, Rutgers University, Piscataway, New Jersey 08854
Stephen H. Garofalini
Affiliation:
Department of Ceramics and Materials Engineering, Rutgers University, Piscataway, New Jersey 08854
Get access

Abstract

Molecular dynamics simulations of approximately 15 Å thick intergranular films (IGFs) containing SiO2 and CaO in contact with two surface terminations of the prism (10¯10) and basal planes (0001) of Si3N4 were performed using a multibody interatomic potential. Samples with the same composition (1.5 mol% CaO) and number of atoms but different crystal planes (i.e., the prism and basal planes of Si3N4) were studied. In both the prism and basal cases, the IGF in the final configuration is well-ordered in the interface region. A small number of N ions from the crystal moved into the IGF near the interface, and O ions moved into the N sites in the crystal, indicating the formation of a Si–O–N interface. In addition, Ca ions do not segregate to the IGF–crystal interface. The bonding characteristics of the O ions at the interface with neighbor Si ions are different in the prism and basal cases. Such difference may be explained by the difference in the two crystal Si3N4 surfaces. The Si–O bond length of the IGF has a range from 1.62 Å to 1.64 Å, consistent with recent experimental findings.

Keywords

Computer simulationGrain boundariesGlass
Type
Articles
Information
Journal of Materials Research , Volume 19 , Issue 3 , March 2004 , pp. 752 - 758
Copyright
Copyright © Materials Research Society 2004

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1Clarke, D.R. and Thomas, G., J. Am. Ceram. Soc. 60, 491 (1977).CrossRefGoogle Scholar
2Clarke, D.R. and Thomas, G., J. Am. Ceram. Soc. 61, 114 (1978).Google Scholar
3Clarke, D.R. and Thomas, G., Ultramicroscopy 4, 33 (1979).CrossRefGoogle Scholar
4Raj, R., J. Geophys. Res. B 87, 4731 (1982).Google Scholar
5Tsai, R.L. and Raj, R., J. Am. Ceram. Soc. 63, 513 (1980).CrossRefGoogle Scholar
6Lange, F.F., Am. Ceram. Soc. Bull. 62, 1368 (1983).Google Scholar
7Kleebe, H-J., Hoffmann, M.J. and Rühle, M., Z. Metallkd 83, 610 (1992).Google Scholar
8Cinibulk, M.K., Kleebe, H-J. and Rühle, M., J. Am. Ceram. Soc. 76, 426 (1993).Google Scholar
9Kleebe, H-J., Cinibulk, M.K., Cannon, R.M. and Rühle, M., J. Am. Ceram. Soc. 76, 1969 (1993).Google Scholar
10Clarke, D., J. Am. Ceram. Soc. 70, 15 (1987).CrossRefGoogle Scholar
11Clarke, D.R., Shaw, T.M., Philipse, A.P. and Horn, R.G., J. Am. Ceram. Soc. 76, 1201 (1993).Google Scholar
12Tanaka, I., Kleebe, H.J., Cinibulk, M.K., Bruley, J., Clarke, D.R. and Rühle, M., J. Am. Ceram. Soc. 77, 911 (1994).CrossRefGoogle Scholar
13Feuston, B.F. and Garofalini, S.H., J. Chem. Phys. 91, 564 (1989).CrossRefGoogle Scholar
14Garofalini, S.H., J. Non-Cryst. Solids 120, 1 (1990).Google Scholar
15Zirl, D.M. and Garofalini, S.H., J. Am. Ceram. Soc. 73, 2848 (1990).Google Scholar
16Garofalini, S.H., in Reviews in Mineralogy and Geochemistry: Molecular Modeling Theory: Applications to the Geosciences, 42, edited by Cygan, R. and Kubicki, J. (Mineralogical Society of America, Washington, DC, 2001), p. 131.Google Scholar
17Cormier, L., Ghaleb, D., Delaye, J-M. and Calas, G., Phys. Rev. B 61, 14495 (2000).Google Scholar
18Delaye, J-M., Louis-Achille, V. and Ghaleb, D., J. Non-Cryst. Solids 210, 232 (1997).CrossRefGoogle Scholar
19Yamahara, K. and Okazaki, K., Fluid Phase Equilib. 144, 449 (1997).Google Scholar
20Blonski, S. and Garofalini, S.H., J. Am. Ceram. Soc. 80, 1997 (1997).CrossRefGoogle Scholar
21Garcia, M., Webb, E. and Garofalini, S.H., J. Electrochem. Soc. 145, 2155 (1998).Google Scholar
22Garcia, M. and Garofalini, S.H., J. Electrochem. Soc. 146, 840 (1999).CrossRefGoogle Scholar
23Garofalini, S.H. and Luo, W., J. Am. Ceram. Soc. 86, 1741 (2003).Google Scholar
24McBride, W. and Cockayne, D.J.H., J. Non-Cryst. Solids 318, 233 (2003).CrossRefGoogle Scholar