Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-11-22T21:22:29.688Z Has data issue: false hasContentIssue false
  • English
  • Français

Bonding characteristic and electronic property of TiCxN1−x(001)/TiC(001) interface: A first-principles study

Published online by Cambridge University Press:  17 April 2018

Xingwen Fan ,
Song Wang ,
Xianfeng Yang ,
Guoli Ni ,
Jingyi Zhang  and
Da Li
Xingwen Fan
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Song Wang
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Xianfeng Yang
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Guoli Ni
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Jingyi Zhang
Affiliation:
Science and Technology on Advanced Functional Composites Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Da Li*
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
*
a)Address all correspondence to this author. e-mail: [email protected]
Get access

Abstract

The TiCxN1−x(001)/TiC(001) interface was studied by the first-principles method to provide the theoretical basis for developing TiCxN1−x/TiC coatings. The partial density of state (PDOS), charge density, charge density difference, and Mulliken population analysis were utilized to investigate the bonding nature and the electronic characteristic of the TiC0.25N0.75/TiC interface. The corresponding results indicate that the bonding nature at the interface is ionic and covalent characteristics, which also exist in bulk materials. The extreme similarity of PDOS among interfacial C, N, and Ti atoms and their bulk counterparts reveals that the electronic structure transition at the interface is smooth. The results of Mulliken population analysis and plots of charge density and charge density difference demonstrate that the charge increased for C in the TiC side is less than that for N in the TiC0.25N0.75 side, which reveals that the ionic bond in TiC0.25N0.75 is stronger than that in TiC. Therefore, TiC0.25N0.75 coating can be an alternative choice to combine with TiC coating in the actual production process of multilayer coatings.

Keywords

first-principles calculationsTiCxN1−x/TiC multilayer coatingselectronic propertybonding characteristicinterface structure
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 11 , 13 June 2018 , pp. 1650 - 1658
Check for updates
Copyright
Copyright © Materials Research Society 2018 

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.)

Footnotes

b)

These authors contributed equally to this work.

References

REFERENCES

Kim, J. and Kang, S.: Elastic and thermo-physical properties of TiC, TiN, and their intermediate composition alloys using ab initio calculations. J. Alloys Compd. 528, 20 (2012).Google Scholar
Zhang, G., Li, B., Jiang, B., Yan, F., and Chen, D.: Microstructure and tribological properties of TiN, TiC, and Ti(C,N) thin films prepared by closed-field unbalanced magnetron sputtering ion plating. Appl. Surf. Sci. 255, 8788 (2009).Google Scholar
Li, T., Liu, T., Wei, H., Hussain, S., Miao, B., Zeng, W., Peng, X., and Pan, F.: Atomic and electronic structure of the TiN/MgO interface from first principles. Comput. Mater. Sci. 105, 83 (2015).Google Scholar
Liu, N., Yin, W., and Zhu, L.: Effect of TiC/TiN powder size on microstructure and properties of Ti(C,N)-based cermets. Mater. Sci. Eng., A 445–446, 707 (2007).Google Scholar
Kim, J., Kwon, H., and Kwon, C.W.: Temperature dependent phase stability of Ti(C1−xNx) solid solutions using first-principles calculations. Ceram. Int. 43, 650 (2017).CrossRefGoogle Scholar
Cardinal, S., Malchère, A., Garnier, V., and Fantozzi, G.: Microstructure and mechanical properties of TiC–TiN based cermets for tools application. Int. J. Refract. Met. Hard Mater. 27, 521 (2009).CrossRefGoogle Scholar
Kim, S.H., Baik, Y.J., and Kwon, D.: Analysis of interfacial strengthening from composite hardness of TiN/VN and TiN/NbN multilayer hard coatings. Surf. Coat. Technol. 187, 47 (2004).Google Scholar
Zhao, Y., Lin, G., Xiao, J., Dong, C., and Wen, L.: TiN/TiC multilayer films deposited by pulse biased arc ion plating. Vacuum 85, 1 (2010).Google Scholar
Parra, E.R., Arango, P.J.A., and Palacio, V.J.B.: XPS structure analysis of TiN/TiC bilayers produced by pulsed vacuum arc discharge. Dyna 77, 64 (2010).Google Scholar
Liu, C., Leyland, A., Bi, Q., and Matthews, A.: Corrosion resistance of multi-layered plasma-assisted physical vapour deposition TiN and CrN coatings. Surf. Coat. Technol. 141, 164 (2001).Google Scholar
Azadi, M., Rouhaghdam, A.S., Ahangarani, S., and Mofidi, H.H.: Mechanical behavior of TiN/TiC multilayer coatings fabricated by plasma assisted chemical vapor deposition on AISI H13 hot work tool steel. Surf. Coat. Technol. 245, 156 (2014).Google Scholar
Zhang, J., Xue, Q., and Li, S.: Microstructure and corrosion behavior of TiC/Ti(CN)/TiN multilayer CVD coatings on high strength steels. Appl. Surf. Sci. 280, 626 (2013).Google Scholar
Michelic, S.K., Loder, D., Reip, T., Barani, A.A., and Bernhard, C.: Characterization of TiN, TiC, and Ti(C,N) in titanium-alloyed ferritic chromium steels focusing on the significance of different particle morphologies. Mater. Charact. 100, 61 (2015).Google Scholar
Lackner, J.M., Waldhauser, W., and Ebner, R.: Large-area high-rate pulsed laser deposition of smooth TiCxN1−x coatings at room temperature-mechanical and tribological properties. Surf. Coat. Technol. 188–189, 519 (2004).Google Scholar
Xiong, H., Wen, Y., Gan, X., Li, Z., and Chai, L.: Influence of coarse TiCN content on the morphology and mechanical properties of ultrafine TiCN-based cermets. Mater. Sci. Eng., A 682, 648 (2017).Google Scholar
Smolik, J. and Zdunek, K.: Effect of interlayer composition on the tribological properties of TiC/Ti(Cx,N1−x)/TiN anti-abrasive multi-layer coatings. Vacuum 55, 147 (1999).Google Scholar
Yasuoka, M., Wang, P., and Murakami, R.: Comparison of the mechanical performance of cutting tools coated by either a TiCxN1−x single-layer or a TiC/TiC0.5N0.5/TiN multilayer using the hollow cathode discharge ion plating method. Surf. Coat. Technol. 206, 2168 (2012).Google Scholar
Zhang, J., Xue, Q., Li, S., and Qin, Z.: Microstructure, corrosion and tribological properties of Ti(CN) multilayer coatings on 35CrMo steel by CVD. Rare Met. 1, 1–7 (2014).CrossRefGoogle Scholar
Guo, X., Zhang, Y., Jung, Y., Li, L., Knapp, J., and Zhang, J.: Ideal tensile strength and shear strength of ZrO2(111)/Ni(111) ceramic–metal interface: A first principle study. Mater. Des. 112, 254 (2016).Google Scholar
Yin, D., Peng, X., Qin, Y., and Wang, Z.: Electronic property and bonding configuration at the TiN(111)/VN(111) interface. J. Appl. Phys. 108, 033714 (2010).Google Scholar
Liang, L.H., You, X.M., Ma, H.S., and Wei, Y.G.: Interface energy and its influence on interface fracture between metal and ceramic thin films in nanoscale. J. Appl. Phys. 108, 084317 (2010).Google Scholar
Zaoui, A., Bouhafs, B., and Ruterana, P.: First-principles calculations on the electronic structure of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys. Mater. Chem. Phys. 91, 108 (2005).Google Scholar
Li, J., Yang, Y., Li, L., Lou, J., Luo, X., and Huang, B.: Interfacial properties and electronic structure of β-SiC(111)/α-Ti(0001): A first principle study. J. Appl. Phys. 113, 023516 (2013).Google Scholar
Fan, X., Chen, B., Zhang, M., Li, D., Liu, Z., and Xiao, C.: First-principles calculations on bonding characteristic and electronic property of TiC(111)/TiN(111) interface. Mater. Des. 112, 282 (2016).Google Scholar
Chen, H.T. and Yan, M.F.: Population analysis solution to hardness enhancement in TiCxN1−x. Physica B 407, 1183 (2012).Google Scholar
Yi, S., Yin, H., Zheng, J., Khan, D.F., and Qu, X.: The first-principles study on the mechanical and electronic properties about rim phase and hard phase of Ti(C,N) based cermets. Comput. Mater. Sci. 79, 417 (2013).Google Scholar
Yang, Y., Lu, H., Yu, C., and Chen, J.M.: First-principles calculations of mechanical properties of TiC and TiN. J. Alloys Compd. 485, 542 (2009).Google Scholar
Li, J., Yang, Y., Feng, G., Luo, X., Sun, Q., and Jin, N.: Adhesion and fracture toughness at α-Ti(0001)/TiC(111): A first-principles investigation. Appl. Surf. Sci. 286, 240 (2013).Google Scholar
Kim, Y. and Lee, B.: Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems. Acta Mater. 56, 3481 (2008).Google Scholar
Yang, J., Huang, J., Fan, D., Chen, S., and Zhao, X.: LaAlO3 as the heterogeneous nucleus of ferrite: Experimental investigation and theoretical calculation. J. Alloys Compd. 683, 357 (2016).Google Scholar
Dudiy, S.V. and Lundqvist, B.I.: First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001). Phys. Rev. B 64, 045403 (2001).Google Scholar
Fang, L., Wang, L., Gong, J., Dai, H., and Miao, D.: First-principles study of bulk and (001) surface of TiC. Trans. Nonferrous Met. Soc. China 20, 857 (2010).Google Scholar
Yang, J., Zhang, P., Zhou, Y., Guo, J., Ren, X., Yang, Y., and Yang, Q.: First-principles study on ferrite/TiC heterogeneous nucleation interface. J. Alloys Compd. 556, 160 (2013).Google Scholar
Zhao, X., Yuan, X., Liu, S., Zhao, C., Wang, C., Zhou, Y., and Yang, Q.: Investigation on WC/LaAlO3 heterogeneous nucleation interface by first-principles. J. Alloys Compd. 695, 1753 (2017).Google Scholar