Preferences help
enabled [disable] Abstract
Number of results
2002 | 102 | 2 | 161-165
Article title

Molecular Modelling of Interface Occurrence of Ti (C,N,O) - Fe Composite

Title variants
Languages of publication
High demands that are posed to modern materials exposed to the action of thermal, mechanical or chemical loads oblige one to seek new solutions and technologies. Compliance with these expectations requires designing the composite materials without structural notches, and the application of gradient materials. Transient zone, determining the interphase compound, is an essential element of each composite. Interaction forces creating transient structural zones determine the value of the adhesion forces. Among all forces determining the adhesion the strongest are the forces of a chemical bond. Therefore, the molecular modeling should be a valuable method to investigate and design the composites. In the presented research the conditions of coat adhesion of the Ti (C,N,O)-type to steel substrate are taken into consideration. Using a standard quantum-chemistry program, the energies of the following systems (clusters) - Fe-α- N-Ti, Fe-α-C-Ti, and Fe-α-O-Ti - are calculated. The aim of the analysis was to determine the conditions for preparation of initial substrate, which are advantageous for the process of coat formation. This analysis confirmed benefits arising from nitriding as an initial treatment of the steel.

Physical description
  • Institute of Material Engineering, Technical University of Szczecin, al. Piastów 19, 70-310 Szczecin, Poland
  • Institute of Material Engineering, Technical University of Szczecin, al. Piastów 19, 70-310 Szczecin, Poland
  • 1. A. Michalski, Physicochemical Basis of Obtaining of Coatings from Vapour, Warsaw University of Technology Press, Warsaw 2000, p. 154 (in Polish)
  • 2. A. Sokołowska, Unconventional Synthesis of Materials, PWN, Warszawa 1991, p. 104 (in Polish)
  • 3. A. Leonhardt, I. Endler, K. Bartsch, H. Gruger, in: Proc. EUROMAT - 97, Maastricht, Eds. L.A.J.L. Sarton, H.B. Zeedijk, Vol. 3, Netherlands Society for Materials Science, Zwijndrecht 1997, p. 57
  • 4. L.C. Klein, in: Sol-gel Technology for Thin Films, Fibers, Performs, Electronics, and Speciality Shapes, Noyes Publication Park Ridge, New Jersey (USA) 1988, p. 407
  • 5. A. Biedunkiewicz, W. Jasiński, S. Lenart, Vacuum, 50, 65, 1998
  • 6. M. Kupczyk, in: Proc. 12th Intern. Special School 'Modern Plasma Surface Technology', Ed. W. Precht, Technical University of Koszalin Press, Koszalin 2000, p. 299
  • 7. H.K. Pulker, A.J. Perry, R. Berger, Adhesion, Surface Technology, 14, 25, 1981
  • 8. D. Campbell, Nucleation Test. Handbook of Thin Film Technology, Vol. 149, New York 1981, p. 25
  • 9. M. Ohring, The Materials Science of Thin Films, Academic Press, San Diego 1992, p. 704
  • 10. A. Nakonieczny, Surface Treatment of Metal Products, Institute of Precision Engineering, Warsaw 2000, p. 104 (in Polish)
  • 11. HyperChem, Computation Chemistry, Publication HC50-00-03-00. Hypercube Inc., Canada 1996
  • 12. Physicochemical Handbook, WNT, Warsaw 1974 (in Polish)
  • 13. W.P. Anderson, W.D. Edwards, M.C. Zerner, Inorganic Chemistry, 25, 2728, 1986
  • 14. M. Dąbrowski, A. Rutkowska, W. Żurowicz, in: Proc. DAAAM, Technical University Cluj-Napoca, Cluj-Nappoca (Romania) 1998, p. 153
  • 15. A. Rutkowska, M. Dąbrowski, Inżynieria Materiałowa 5, 292, 1999 (in Polish)
  • 16. J. Michalski, E. Lunarska, T. Wierzchoń, S. Alghanem, Surface and Coatings Technology, 72, 189, 1995
  • 17. B.G. Wendler, Utilization of Reactive Core Originating Diffusion of Carbon in Process of Surface Enrichment, Technical Univesity of Łódź, Łódź 2001, p. 154 (in Polish)
Document Type
Publication order reference
YADDA identifier
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.