Abstract
Atomic structures arising during the vacuum deposition of TiAlN nanocoatings on the iron surface are studied using quantum chemistry methods. The effects that appear during the deposition of the first atomic layers of such coatings are considered. Calculations of the bond strength of such coatings with the surface are carried out. Within the framework of the model used in this study, it is shown that the most durable is the coating, the lower layer of which consists of Ti atoms, located directly on the iron surface. The upper layers consist of a mixture of Ti, Al, and N atoms. The bond strength of such a coating with iron can increase by 13% compared to its bottom value. When modeling the interaction of the coating with the substrate, it is has been established that the strength of the bond between the components is almost independent of the substrate thickness, if the substrate consists of three or more iron atomic layers. This fact testifies to the short-range nature of the interatomic forces at the coating–substrate interface, which greatly simplifies the theoretical analysis of the strength properties of such systems. The paper shows that when calculating the atomic configurations appearing on the iron surface during vacuum deposition, it is necessary to look for configurations with a minimum energy. It is these configurations that are most likely to form on the substrate surface. Traditional methods of studying atomic structures based on the principle of the minimum system enthalpy are not applicable in this case. The results of this study are compared with known experimental data related to similar objects.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
Das, S., Guha, S., Ghadai, R., Kumar, D., and Swain, B.P., Structural and mechanical properties of CVD deposited titanium aluminium nitride (TiAlN) thin films, Appl. Phys., 2017, vol. A123, p. 412. https://doi.org/10.1007/s00339-017-1032-0
Xing, Xu., Fenghua, Su., and Zhujun, Li., Tribological properties of nanostructured TiAlN/W2N multilayer coating produced by PVD, Wear, 2019, vols. 430–431, pp. 67–75. https://doi.org/10.1016/j.wear.2019.04.021
Komarov, F.F., Konstantinov, S.V., and Pilko, V.V., Formation of nanostructured TiAlN, TiCrN, and TiSiN coatings using reactive magnetron sputtering, J. Frict. Wear, 2014, vol. 35, pp. 215–223. https://doi.org/10.3103/S1068366614030064
Vereschaka, A., Kataeva, E., Sitnikov, N., Aksenenko, A., Oganyan, G., and Sotova, C., Influence of thickness of multilayered nano-structured coatings Ti–TiN–(TiCrAl)N and Zr–ZrN–(ZrCrNbAl)N on tool life of metal cutting tools at various cutting speeds, Coatings, 2018, vol. 8, p. 44. https://doi.org/10.3390/coatings8010044
Berkovich, E.S., Three-faceted diamond pyramid for micro-hardness testing, Ind. Diamond Rev., 1951, vol. 11, no. 127, pp. 129–132.
Jakes, J.E., Improved methods for nanoindentation Berkovich probe calibrations using fused silica, J. Mater. Sci., 2018, vol. 53, pp. 4814–4827. https://doi.org/10.1007/s10853-017-1922-8
Shugurov, A.R., Akulinkin, A.A., Panin, A.V., Sergeev, V.P., Kalashnikov, M.P., Voronov, A.V., and Cheng, C.-H., Study of crack resistance of TiAlN coatings by scratch testing, Phys. Mesomech., 2017, vol. 20, pp. 185–192. https://doi.org/10.1134/S1029959917020084
Music, D., Geyer, R.W., and Schneider, J.M., Recent progress and new directions in density functional theory based design of hard coatings, Surf. Coat. Technol., 2016, vol. 286, pp. 178–190. https://doi.org/10.1016/j.surfcoat.2015.12.021
Migal, Yu.F., Kolesnikov, V.I., and Shishiyanu, D.N., Computer simulation of TiAlN coatings and its analogues on iron surface, IOP Conf. Ser.: Mater. Sci. Eng., 2021, vol. 1029, p. 012057. https://doi.org/10.1088/1757-899X/1029/1/012057
Migal, Yu.F., DFT-study of strength of TiAlN coating on iron surface, in Proceedings of the PHENMA 2021: Physics and Mechanics of New Materials and Their Applications, 2021, pp. 207–214. https://doi.org/10.1007/978-3-030-76481-4_18
Te Velde, G., Bickelhaupt, F.M., van Gisbergen, S.J.A., Fonseca Guerra, C., Baerends, E.J., Snijders, J.G., and Ziegler, T., Chemistry with ADF, J. Comput. Chem., 2001, vol. 22, no. 9, pp. 931–967. https://doi.org/10.1002/jcc.1056
Shum, P.W., Li, K.Y., and Shen, Y.G., Improvement of high-speed turning performance of Ti–Al–N coatings by using a pretreatment of high-energy ion implantation, Surf. Coat. Technol., 2005, vol. 198, pp. 414–419. https://doi.org/10.1016/j.surfcoat.2004.10.109
Cartney, J.M., Harris, S.G., Munroe, P.R., and Doyle, E.D., Transmission electron microscopy of TiN and TiAlN thin films using specimens prepared by focused ion beam milling, Surf. Coat. Technol., 2004, vol. 183, pp. 239–246. https://doi.org/10.1016/J.SURFCOAT.2003.09.058
Shugurov, A.R., Akulinkin, A.A., Panin, A.V., Perevalova, O.B., and Sergeev, V.P., Structural modification of TiAlN coatings by preliminary Ti ion bombardment of a steel substrate, Tech. Phys., 2016, vol. 61, no. 3, pp. 409–415. https://doi.org/10.1134/S1063784216030191
Kolesnikov, V.I., Kudryakov, O.V., Varavka, V.N., Manturov, D.S., and Novikov, E.S., Effect of the adhesive properties of vacuum ion-plasma TiAlN coatings and wear resistance in friction, J. Frict. Wear, 2021, vol. 42, no. 5, pp. 317–326. https://doi.org/10.3103/S106836662105007X
Funding
The work was supported by the Russian Science Foundation, state registration number 21-79-30 007.
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated by A. Kolemesin
About this article
Cite this article
Migal, Y.F., Kolesnikov, I.V. Composition and Thickness Effect of TiAlN-Type Nanocoatings on the Strength of Their Bond with Iron: Quantum Chemical Analysis. J. Frict. Wear 43, 286–292 (2022). https://doi.org/10.3103/S1068366622040080
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.3103/S1068366622040080