International Journal of Composite Materials
p-ISSN: 2166-479X e-ISSN: 2166-4919
2014; 4(5): 219-224
doi:10.5923/j.cmaterials.20140405.04
Victor G. Zavodinsky
Institute for Materials Science, the Russian Academy of Sciences, Khabarovsk, Russia
Correspondence to: Victor G. Zavodinsky, Institute for Materials Science, the Russian Academy of Sciences, Khabarovsk, Russia.
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Copyright © 2014 Scientific & Academic Publishing. All Rights Reserved.
Ab initio methods of the density functional theory and pseudopotentials were used to study the crack formation on the surface of TiC and WC. The influences of surface oxidation and nitridization were studied. It is shown that the near-surface layer of pure tungsten carbide is more stable than the analogous layer of titanium carbide. Oxidation of WC (TiC) surfaces leads to easy formation of cracks, but nitridization makes surfaces stronger. The most stable for WC was found the case when the surface of WC was covered with the layer of TiN.
Keywords: Modeling, Cracks, Surface, Tungsten carbide, Titanium carbide
Cite this paper: Victor G. Zavodinsky, Initial Stage of the Crack Formation in the Near-Surface Region of TiC and WC: Computer Experiment at the Atomic Level, International Journal of Composite Materials, Vol. 4 No. 5, 2014, pp. 219-224. doi: 10.5923/j.cmaterials.20140405.04.
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Figure 3. Changes of the total energy ΔE (left) and the force for the perfect TiC and WC nanowires as functions of the surface linear extension in the X direction |
Figure 4. Changes of the total energy ΔE (left) and the tensile force for the oxidized TiC and WC nanowires as functions of the surface linear extension in the X direction |
Figure 6. Changes of the total energy ΔE (left) and tensile forces (right) for the nitridized TiC and WC nanowires as functions of the surface linear extension in the X direction |
Figure 9. Changing of the total energy ΔE (left) and forces (right) for the WC nanowire covered with a TiN layer as function of the surface linear extension in the X direction |
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