Journal of Materials Science

, Volume 54, Issue 14, pp 10102–10118 | Cite as

Investigation on heterogeneous nucleation substrate of Y2O3 as NbC in hypereutectic Fe–Cr–C hardfacing coating by experiment and first-principles calculation

  • Zhijun Shi
  • Sha Liu
  • Jing Guo
  • Changchun Zhao
  • Yefei Zhou
  • Xiaolei XingEmail author
  • Qingxiang YangEmail author


Three kinds of hypereutectic Fe–Cr–C hardfacing coatings were designed to research the refinement effect and heterogeneous nucleation mechanism of NbC on nano-Y2O3 in the coatings. The microstructure and elemental maps of Fe–Cr–C–Nb–Y2O3 coating were investigated by field emission scanning electron microscope. The phase structures of the coating and heterogeneous nucleation were researched by transmission electron microscope (TEM). The lattice mismatch between Y2O3 and NbC was computed by Bramfitt’s two-dimensional lattice mismatch theory. The adhesive strength, interface energy and electronic properties of Y2O3(111)/NbC(110) interfaces were calculated by a first-principles method. The bonding characteristics of heterogeneous nucleation interfaces were analyzed by charge density difference, electron localization function and Bader charge population. The experimental results show that the primary M7C3 can be refined by NbC, when Nb additive was added into the Fe–Cr–C coating. When nano-Y2O3 and Nb additive were added into the coating simultaneously, the primary M7C3 can be further refined. The SEM results show that NbC can be effective heterogeneous nucleation substrate of the primary M7C3 and there is a compound containing rare earth (RE) element Y in NbC particle. The TEM results verified the RE compound in NbC particle is Y2O3, and they combine together tightly. The calculation results indicate that the two-dimensional lattice mismatch of Y2O3(111)/NbC(110) interface is 6.8%, which reveals that Y2O3 meets the geometric condition to act as a medium-effective heterogeneous nucleation substrate of NbC. In all interface models, the adhesive strength of O-Bridge model is the largest (Wad = 9.75 J/m2) and its stability is the best (γ = − 0.87 J/m2). The major bond type of O-terminated interfaces is covalent one. Actually, the interfacial energy of O-terminated interface is negative, which reveals that their formation process is a process of energy reduction and structure stabilization. It means Y2O3 and NbC can form stable interface structure. It can be predicted that the heterogeneous nucleation occurs preferably on the O-terminated interfaces. Therefore, Y2O3 can serve as an effective heterogeneous nucleation substrate of NbC to refine it.



The authors would like to express their gratitude for projects supported by the National Natural Science Foundation of China (Nos. 51471148 and 51771167) and the Natural Science Foundation of Hebei Province (E2017209180).


  1. 1.
    Wu XJ, Xing JD, Fu HG, Zhi XH (2007) Effect of titanium on the morphology of primary M7C3 carbides in hypereutectic high chromium white iron. Mater Sci Eng A 457:180–185CrossRefGoogle Scholar
  2. 2.
    Buchanan VE, Shipway PH, McCartney DG (2007) Microstructure and abrasive wear behaviour of shielded metal arc welding hardfacings used in the sugarcane industry. Wear 263:99–110CrossRefGoogle Scholar
  3. 3.
    Zhi XH, Xing JD, Gao YM, Fu HG, Peng JY, Xiao B (2008) Effect of heat treatment on microstructure and mechanical properties of a Ti-bearing hypereutectic high chromium white cast iron. Mater Sci Eng A 487:171–179CrossRefGoogle Scholar
  4. 4.
    Vishwanadh B, Arya A, Tewari R, Dey GK (2018) Formation mechanism of stable NbC carbide phase in Nb-1Zr-0.1C (wt%) alloy. Acta Mater 144:470–483CrossRefGoogle Scholar
  5. 5.
    Gao Y, Yan MY, Luo BH, Ouyang S, Chen W, Bai ZH, Jing HB, Zhang WW (2017) Effects of NbC additions on the microstructure and properties of nonuniform structure WC-Co cemented carbides. Mater Sci Eng A 687:259–268CrossRefGoogle Scholar
  6. 6.
    Guo J, Liu L, Liu S, Zhou Y, Qi X, Ren X, Yang Q (2016) Stability of eutectic carbide in Fe–Cr–Mo–W–V–C alloy by first-principles calculation. Mater Des 106:355–362CrossRefGoogle Scholar
  7. 7.
    Nagao A, Martin ML, Dadfarnia M, Sofronis P, Robertson IM (2014) The effect of nanosized (Ti, Mo)C precipitates on hydrogen embrittlement of tempered lath martensitic steel. Acta Mater 74:244–254CrossRefGoogle Scholar
  8. 8.
    Craven AJ, He K, Garvie LAJ, Baker TN (2000) Complex heterogeneous precipitation in Titanium-Niobium microalloyed Al-killed HSLA steels-I. (Ti, Nb)(C, N) particles. Acta Mater 48:3857–3868CrossRefGoogle Scholar
  9. 9.
    Woydt M, Mohrbacher H (2014) The tribological and mechanical properties of niobium carbides (NbC) bonded with cobalt or Fe3Al. Wear 321:1–7CrossRefGoogle Scholar
  10. 10.
    Liu S, Wang ZJ, Shi ZJ, Zhou YF, Yang QX (2017) Experiments and calculations on refining mechanism of NbC on primary M7C3 carbide in hypereutectic Fe–Cr–C alloy. J Alloy Compd 713:108–118CrossRefGoogle Scholar
  11. 11.
    Poddar D, Cizek P, Beladi H, Hodgson PD (2015) The evolution of microbands and their interaction with NbC precipitates during hot deformation of a Fe–30Ni–Nb model austenitic steel. Acta Mater 99:347–362CrossRefGoogle Scholar
  12. 12.
    Pan QF (1993) Effects of rare earth oxides on the properties of WC–Co cemented carbide. Rare Met Mater Eng 22:35–41Google Scholar
  13. 13.
    Xiao DH, He YH, Song M, Lin N, Zhang RF (2010) Y2O3- and NbC-doped ultrafine WC-10Co alloys by low pressure sintering. Int J Refract Met Hard Mater 28:407–411CrossRefGoogle Scholar
  14. 14.
    Liu S, Zhang J, Wang ZJ, Shi ZJ, Zhou YF, Ren XJ, Yang QX (2017) Refinement and homogenization of M7C3 carbide in hypereutectic Fe–Cr–C coating by Y2O3 and TiC. Mater Charact 132:41–45CrossRefGoogle Scholar
  15. 15.
    Shi ZJ, Liu S, Zhou YF, Xing XL, Ren XJ, Yang QX (2019) Structure and properties of YAlO3/NbC heterogeneous nucleation interface: first principles calculation and experimental research. J Alloy Comp 773:264–276CrossRefGoogle Scholar
  16. 16.
    Xiong HH, Zhang HH, Zhang HN, Zhou Y (2017) Effects of alloying elements x (x = Zr, V, Cr, Mn, Mo, W, Nb, Y) on ferrite/TiC heterogeneous nucleation interface: firstprinciples study. J Iron Steel Res Int 24:328–334CrossRefGoogle Scholar
  17. 17.
    Yang J, Huang J, Fan D, Chen S, Zhao X (2016) Comparative investigation on Re(La, Ce)AlO3(100)/γ-Fe(100) interfaces: a first-principles calculation. Appl Surf Sci 384:207–216CrossRefGoogle Scholar
  18. 18.
    Yang J, Zhang P, Zhou Y, Guo J, Ren X, Yang Y, Yang Q (2013) First-principles study on ferrite/TiC heterogeneous nucleation interface. J Alloy Comp 556:160–166CrossRefGoogle Scholar
  19. 19.
    Li JC, Song HQ, Wang JW, Shen J (2015) Atomic study of semi-coherent interfacial structure at Fe[110]/TMC[001] (TM = V, Nb and Ta) interfaces. Adv Mater Res 1081:232–236CrossRefGoogle Scholar
  20. 20.
    Shi ZJ, Liu S, Gao YK, Zhou YF, Xing XL, Ren XJ, Yang QX (2017) Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe–Cr–C–Ti–Y2O3 coating: first principle calculation and experiment research. Mater Today Commun 13:80–91CrossRefGoogle Scholar
  21. 21.
    Jang JH, Lee CH, Heo YU, Suh DW (2012) Stability of (Ti, M)C (M = Nb, V, Mo and W) carbide in steels using first-principles calculations. Acta Mater 60:208–217CrossRefGoogle Scholar
  22. 22.
    Katagiri S, Ishizawa N (1993) A new high temperature modification of face-centered cubic Y2O3. Powder Diffr 8:60CrossRefGoogle Scholar
  23. 23.
    Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868CrossRefGoogle Scholar
  24. 24.
    Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186CrossRefGoogle Scholar
  25. 25.
    Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979CrossRefGoogle Scholar
  26. 26.
    Troullier N, Martins JL (1991) Efficient pseudopotentials for plane-wave calculations. Phys Rev B 43:1993–2006CrossRefGoogle Scholar
  27. 27.
    Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192CrossRefGoogle Scholar
  28. 28.
    Fischer TH, Almlof J (1992) General methods for geometry and wave function optimization. J Phys Chem 96:9768–9774CrossRefGoogle Scholar
  29. 29.
    Bramfitt BL (1969) The effect of carbide and nitride additions on the heterogeneous nucleation behavior of liquid iron. Metall Trans 1:1978–1995Google Scholar
  30. 30.
    Boettger J (1994) Nonconvergence of surface energies obtained from thin-film calculations. Phys Rev B 49:16798–16800CrossRefGoogle Scholar
  31. 31.
    Xian YJ, Qiu RZ, Wang X, Zhang PC (2016) Interfacial properties and electron structure of Al/B4C interface: a first-principles study. J Nucl Mater 478:227CrossRefGoogle Scholar
  32. 32.
    Ernst A, van der Laan G, Temmerman WM, Dhesi SS, Szotek Z (2000) Contesting results for magnetic moments in nickel thin films. Phys Rev B 62:9543–9547CrossRefGoogle Scholar
  33. 33.
    Fiorentini V, Methfessel M (1996) Extracting convergent surface energies from slab calculations. J Phys: Condens Matter 8:6525–6529Google Scholar
  34. 34.
    Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92:5397–5403CrossRefGoogle Scholar
  35. 35.
    Lebègue S (2007) Electronic structure and properties of the Fermi surface of the superconductor LaOFeP. Phys Rev B 75:035110CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.State Key Laboratory of Metastable Materials Science and TechnologyYanshan UniversityQinhuangdaoPeople’s Republic of China
  2. 2.IMDEA MaterialesGetafe, MadridSpain
  3. 3.College of Metallurgy and Energy, North China University of Science and TechnologyHebei Key Laboratory of Modern Metallurgy TechnologyTangshanPeople’s Republic of China
  4. 4.College of Mechanical EngineeringYanshan UniversityQinhuangdaoPeople’s Republic of China

Personalised recommendations