Molecular Modelling of Interface Occurrence of Ti (C,N,O) -- Fe Composite
A. Biedunkiewicz and P. Noworol
Institute of Material Engineering, Technical University of Szczecin, al. Piastów 19, 70-310 Szczecin, Poland
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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.
DOI: 10.12693/APhysPolA.102.161
PACS numbers: 68.35.Np, 81.05.Mh, 31.15.Ar