najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2025-16-4-460-466najo-1445Research ArticlePHYSICSФИЗИКАEffect of Si and Ti5Si3 on the adhesion at the α-Al2O3/γ-TiAl interface and oxygen diffusion in the alloyВлияние Si и Ti5Si3 на адгезию на интерфейсе α- Al2O3/γ-TiAl и диффузию кислорода в сплавhttps://orcid.org/0000-0001-5099-3942БакулинА. В.BakulinA. V.

Alexander V. Bakulin 

Tomsk 

bakulin@ispms.ruhttps://orcid.org/0000-0003-0925-6603ЧумаковаЛ. С.ChumakovaL. S.

Lora S. Chumakova

Tomsk 

chumakova@ispms.ruhttps://orcid.org/0000-0002-7155-3492КульковаС. Е.KulkovaS. E.

Svetlana E. Kulkova

Tomsk 

kulkova@ispms.ruInstitute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of SciencesRussian Federation202503092025164460466Copyright © Bakulin A.V., Chumakova L.S., Kulkova S.E., 20252025Бакулин А.В., Чумакова Л.С., Кулькова С.Е.Bakulin A.V., Chumakova L.S., Kulkova S.E.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/1445

The effect of silicon and Ti5Si3 films on the adhesion properties of the α-Al2O3/γ-TiAl interface and oxygen diffusion in TiAl was studied using the projector augmented-wave method within density functional theory. It was shown that the formation of intermediate silicide layers at the oxide–alloy interface can lead to a significant decrease in the oxygen diffusion coefficient. At the same time, adhesion at the oxide–silicide interface remains high, while for the silicide–alloy interface, the values of ∼2.26–2.80 J/m2 typical for interfaces with metallic and metal-covalent bonds were obtained.

Методом проекционных присоединенных волн в рамках теории функционала электронной плотности изучено влияние кремния и пленок Ti5Si3 на адгезионные свойства границы раздела α-Al2O3/γ-TiAl и диффузию кислорода в TiAl. Показано, что формирование на границе раздела оксид–сплав промежуточных силицидных слоев может приводить к значительному понижению коэффициента диффузии кислорода. При этом адгезия на интерфейсе оксид–силицид остается высокой, тогда как для интерфейса силицид–сплав получены значения ∼2.26–2.80 Дж/м2 типичные для границ раздела с металлической и металло-ковалентной связью.

алюминиды титанасилицид титанадиффузия кислородаадгезияab-initio расчетыtitanium aluminidestitanium silicideoxygen diffusionadhesionthe ab-initio calculationsThe work was performed according to the Government research assignment for ISPMS SB RAS, project FWRW-2022-0001. Numerical calculations were performed using the SKIF Cyberia supercomputer at Tomsk State University.ReferencesDufour L.C., Monty C., Petot-Ervas G. (eds.) Surfaces and interfaces of ceramic materials. Kluwer Academic Publishers, Dordrecht, 1989, 806 p.Dufour L.C., Monty C., Petot-Ervas G. (eds.) Surfaces and interfaces of ceramic materials. Kluwer Academic Publishers, Dordrecht, 1989, 806 p.Ruhle M., Evans A.G., Ashby M.F., Hirth J.P. (eds.) ¨ Metal-ceramic interfaces. Proceedings of an International Workshop. Pergamon Press, Oxford, 1990, 433 p.Ruhle M., Evans A.G., Ashby M.F., Hirth J.P. (eds.) ¨ Metal-ceramic interfaces. Proceedings of an International Workshop. Pergamon Press, Oxford, 1990, 433 p.Ishak M. (ed.) Joining technologies. IntechOpen, 2016, 282 p.Ishak M. (ed.) Joining technologies. IntechOpen, 2016, 282 p.Finnis M.W. The theory of metal-ceramic interfaces. J. Phys.: Condens. Matter, 1996, 8(32), P. 5811–5836.Finnis M.W. The theory of metal-ceramic interfaces. J. Phys.: Condens. Matter, 1996, 8(32), P. 5811–5836.Zhao P., Li X., Tang H., Ma Y., Chen B., Xing W., Liu K., Yu J. Improved high-temperature oxidation properties for Mn-containing beta-gamma TiAl with W addition. Oxid. Met., 2020, 93, P. 433–448.Zhao P., Li X., Tang H., Ma Y., Chen B., Xing W., Liu K., Yu J. Improved high-temperature oxidation properties for Mn-containing beta-gamma TiAl with W addition. Oxid. Met., 2020, 93, P. 433–448.Wang J., Kong L., Wu J., Li T., Xiong T. Microstructure evolution and oxidation resistance of silicon-aluminizing coating on γ-TiAl alloy. Appl. Surf. Sci., 2015, 356, P. 827–836.Wang J., Kong L., Wu J., Li T., Xiong T. Microstructure evolution and oxidation resistance of silicon-aluminizing coating on γ-TiAl alloy. Appl. Surf. Sci., 2015, 356, P. 827–836.Gui W., Liang Y., Hao G., Lin J., Sun D., Liu M., Liu C., Zhang H. High Nb-TiAl-based porous composite with hierarchical micro-pore structure for high temperature applications. J. Alloys Compd., 2018, 744, P. 463–469.Gui W., Liang Y., Hao G., Lin J., Sun D., Liu M., Liu C., Zhang H. High Nb-TiAl-based porous composite with hierarchical micro-pore structure for high temperature applications. J. Alloys Compd., 2018, 744, P. 463–469.Wu J.S., Zhang L.T., Wang F., Jiang K., Qiu G.H. The individual effects of niobium and silicon on the oxidation behaviour of Ti3Al based alloys. Intermetallics, 2000, 8, P. 19–28.Wu J.S., Zhang L.T., Wang F., Jiang K., Qiu G.H. The individual effects of niobium and silicon on the oxidation behaviour of Ti3Al based alloys. Intermetallics, 2000, 8, P. 19–28.Bakulin A.V., Chumakova L.S., Kulkova S.E. Oxygen and nitrogen diffusion in titanium nitride. Phys. Mesomech., 2025, 28(1), P. 55–65.Bakulin A.V., Chumakova L.S., Kulkova S.E. Oxygen and nitrogen diffusion in titanium nitride. Phys. Mesomech., 2025, 28(1), P. 55–65.Li X.Y., Taniguchi S., Matsunaga Y., Nakagawa K., Fujita K. Influence of siliconizing on the oxidation behavior of a γ-TiAl based alloy. Intermetallics, 2003, 11, P. 143–150.Li X.Y., Taniguchi S., Matsunaga Y., Nakagawa K., Fujita K. Influence of siliconizing on the oxidation behavior of a γ-TiAl based alloy. Intermetallics, 2003, 11, P. 143–150.Jiang H.R., Wang Z.L., Ma W.S., Feng X.R., Dong Z.Q., Zhang L., Liu Y. Effects of Nb and Si on high temperature oxidation of TiAl. Trans. Nonferrous Metals Soc. China, 2008, 18, P. 512–517.Jiang H.R., Wang Z.L., Ma W.S., Feng X.R., Dong Z.Q., Zhang L., Liu Y. Effects of Nb and Si on high temperature oxidation of TiAl. Trans. Nonferrous Metals Soc. China, 2008, 18, P. 512–517.Le H.L.T., Goniakowski J., Noguera C., Koltsov A., Mataigne J.M. First-principles study on the effect of pure and oxidized transition-metal buffers on adhesion at the alumina/zinc interface. J. Phys. Chem. C, 2016, 120(18), P. 9836–9844.Le H.L.T., Goniakowski J., Noguera C., Koltsov A., Mataigne J.M. First-principles study on the effect of pure and oxidized transition-metal buffers on adhesion at the alumina/zinc interface. J. Phys. Chem. C, 2016, 120(18), P. 9836–9844.Bakulin A.V., Kulkov S.S., Kulkova S.E. Adhesion properties of the TiAl/Al2O3 interface. Izvestiya vuzov. Fizika, 2020, 63(5), P. 3–9. (in Russian)Bakulin A.V., Kulkov S.S., Kulkova S.E. Adhesion properties of the TiAl/Al2O3 interface. Izvestiya vuzov. Fizika, 2020, 63(5), P. 3–9. (in Russian)Bakulin A.V., Kulkov S.S., Kulkova S.E., Hocker S., Schmauder S. First principles study of bonding mechanisms at the TiAl/TiO2 interface. Metals, 2020, 10(10), P. 1298.Bakulin A.V., Kulkov S.S., Kulkova S.E., Hocker S., Schmauder S. First principles study of bonding mechanisms at the TiAl/TiO2 interface. Metals, 2020, 10(10), P. 1298.Blochl P.E. Projector augmented-wave method. ¨ Phys. Rev. B, 1994, 50(24), P. 17953–17979.Blochl P.E. Projector augmented-wave method. ¨ Phys. Rev. B, 1994, 50(24), P. 17953–17979.Kresse S., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3), P. 1758–1775.Kresse S., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3), P. 1758–1775.Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18), P. 3865–3868.Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18), P. 3865–3868.Bakulin A.V., Kulkov S.S., Kulkova S.E. Diffusion properties of oxygen in the γ-TiAl alloy. J. Exp. Theor. Phys., 2020, 134(4), P. 579–590.Bakulin A.V., Kulkov S.S., Kulkova S.E. Diffusion properties of oxygen in the γ-TiAl alloy. J. Exp. Theor. Phys., 2020, 134(4), P. 579–590.Chang K.C., Payne U.J. Numerical treatment of diffusion coefficients at interfaces. Numer. Heat Transfer, Part A, 1992, 21(3), P. 363–376.Chang K.C., Payne U.J. Numerical treatment of diffusion coefficients at interfaces. Numer. Heat Transfer, Part A, 1992, 21(3), P. 363–376.Landman U., Shlesinger M.F. Stochastic theory of multistate diffusion in perfect and defective systems. I. Mathematical formalism. Phys. Rev. B, 1979, 19(12), P. 6207–6219.Landman U., Shlesinger M.F. Stochastic theory of multistate diffusion in perfect and defective systems. I. Mathematical formalism. Phys. Rev. B, 1979, 19(12), P. 6207–6219.Bertin Y.A., Parisot J., Gacougnolle J.L. Modele atomique de diffusion de l’oxyg ` ene dans le titane ` α. J. Less-Common Met., 1980, 69(1), P. 121–138.Bertin Y.A., Parisot J., Gacougnolle J.L. Modele atomique de diffusion de l’oxyg ` ene dans le titane ` α. J. Less-Common Met., 1980, 69(1), P. 121–138.Bakulin A.V., Chumakova L.S., Kulkova S.E. Oxygen absorption and diffusion in Ti5Si3. Intermetallics, 2022, 146, P. 107587.Bakulin A.V., Chumakova L.S., Kulkova S.E. Oxygen absorption and diffusion in Ti5Si3. Intermetallics, 2022, 146, P. 107587.Prot D., Monty C. Self-diffusion in α-Al2O3 II. Oxygen diffusion in ‘undoped’ single crystals. Philos. Mag. A, 1996, 73(4), P. 899–917.Prot D., Monty C. Self-diffusion in α-Al2O3 II. Oxygen diffusion in ‘undoped’ single crystals. Philos. Mag. A, 1996, 73(4), P. 899–917.Moore D.K., Cherniak D.J., Watson E.B. Oxygen diffusion in rutile from 750 to 1000◦C and 0.1 to 1000 MPa. Am. Mineral., 1998, 83, P. 700–711.Moore D.K., Cherniak D.J., Watson E.B. Oxygen diffusion in rutile from 750 to 1000◦C and 0.1 to 1000 MPa. Am. Mineral., 1998, 83, P. 700–711.Huang J., Zhao F., Cui X., Wang J., Xiong T. Long-term oxidation behavior of silicon-aluminizing coating with an in-situ formed Ti5Si3 diffusion barrier on γ-TiAl alloy. Appl. Surf. Sci., 2022, 582, P. 152444.Huang J., Zhao F., Cui X., Wang J., Xiong T. Long-term oxidation behavior of silicon-aluminizing coating with an in-situ formed Ti5Si3 diffusion barrier on γ-TiAl alloy. Appl. Surf. Sci., 2022, 582, P. 152444.

The authors declare that there are no conflicts of interest present.