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Anisotropic surface stability of TiB2: A theoretical explanation for the easy grain coarsening

Published online by Cambridge University Press:  25 April 2017

Wei Sun ,
Huimin Xiang ,
Fu-Zhi Dai ,
Jiachen Liu  and
Yanchun Zhou
Wei Sun
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China; and Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
Huimin Xiang
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Fu-Zhi Dai
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Jiachen Liu
Affiliation:
Key Laboratory of Advanced Ceramics and Machining Technology of Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China
Yanchun Zhou*
Affiliation:
Science and Technology on Advance Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
*
a) Address all correspondence to this author. e-mail: yczhou@imr.ac.cn, yczhou714@gmail.com
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Abstract

The exaggerated grain growth, anisotropic crystallite morphology, and thermal expansion are the main reasons for the microcracking of sintered TiB2, wherein grain coarsening and anisotropic crystallite morphology are believed to be controlled by the surface stabilities of TiB2. To deeply understand the grain growth mechanism, the anisotropic stability and bonding features of TiB2 surfaces, including $\left( {11\bar 20} \right)$ , two types of (0001), and three types of $\left( {10\bar 10} \right)$ , are investigated by first-principles calculations. By employing the two-region modeling method, surface energies are calculated and the $\left( {11\bar 20} \right)$ surface is found to be more stable than (0001) and $\left( {10\bar 10} \right)$ surfaces. Hexagonal plate-like grain morphology is predicted. The different bonding conditions of surface Ti and B atoms contribute to the difference of surface structure relaxation between surfaces with Ti- and B-termination, which lead the B-terminated ones to be more stable. It is also found that the surface energies of TiB2 are much higher than those of ZrB2 with a similar structure, which may be responsible for the easy coarsening of TiB2.

Keywords

titanium diboridefirst principles calculationsurface stabilitybonding nature
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 14 , 28 July 2017 , pp. 2755 - 2763
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Sung-Yoon Chung

References

REFERENCES

van Wie, D.M., Drewry, D.G., King, E.D., and Hudson, C.M.: The hypersonic environment: Required operation conditions and design challenges. J. Mater. Sci. 39, 5915 (2004).CrossRefGoogle Scholar
Opeka, M.M., Talmy, I.G., and Zaykoski, J.A.: Oxidation-based materials selection for 2000 °C + hypersonic aerosurfaces: Theoretical considerations and historical experience. J. Mater. Sci. 39, 5887 (2004).CrossRefGoogle Scholar
Munro, R.G.: Material properties of titanium diboride. J. Res. Natl. Inst. Stand. Technol. 105, 709 (2000).CrossRefGoogle ScholarPubMed
Basu, B., Raju, G.B., and Suri, A.K.: Processing and properties of monolithic TiB2 based materials. Int. Mater. Rev. 51, 6 (2006).CrossRefGoogle Scholar
Zhou, Y.C., Xiang, H.M., Feng, Z.H., and Li, Z.P.: General trends in electronic structure, stability, chemical bonding and mechanical properties of ultrahigh temperature ceramics TMB2 (TM = transition metal). J. Mater. Sci. Technol. 31, 285 (2015).CrossRefGoogle Scholar
Murthy, T.S.R.Ch., Basu, B., and Balsubramaniam, R.: Processing and properties of TiB2 with MoSi2 sinter-additive: A first report. J. Am. Ceram. Soc. 89, 131 (2006).CrossRefGoogle Scholar
Lönnberg, B.: Thermal expansion studies on the group IV–VII transition metal diborides. J. Less-Common Met. 141, 145 (1988).CrossRefGoogle Scholar
Okamoto, N.L., Kusakari, M., Tanaka, K., Inui, H., and Otani, S.: Anisotropic elastic constants and thermal expansivities in monocrystal CrB2, TiB2, and ZrB2 . Acta Mater. 58, 76 (2010).CrossRefGoogle Scholar
Xiang, H.M., Feng, Z.H., Li, Z.P., and Zhou, Y.C.: Temperature-dependence of structural and mechanical properties of TiB2: A first principle investigation. J. Appl. Phys. 117, 225902 (2015).CrossRefGoogle Scholar
Evans, A.G.: Microfracture from thermal expansion anisotropy: I. Single phase systems. Acta Metall. 6, 1845 (1978).CrossRefGoogle Scholar
Liu, B., Cooper, V.R., Zhang, Y.W., and Weber, W.J.: Segregation and trapping of oxygen vacancies near the SrTiO3 Σ3 (112) [110] tilt grain boundary. Acta Mater. 90, 394 (2015).CrossRefGoogle Scholar
Zhang, Y.H., Liu, B., and Wang, J.Y.: Self-assemble of carbon vacancies in sub-stoichiometric ZrC1−x . Sci. Rep. 5, 18098 (2015).CrossRefGoogle Scholar
Han, Y.F., Dai, Y.B., Shu, D., Wang, J., and Sun, B.D.: First-principles study of TiB2(0001) surfaces. J. Phys.: Condens. Matter 18, 4197 (2006).Google Scholar
Volonakis, G., Tsetseris, L., and Logothetidis, S.: Electronic and structural properties of TiB2: Bulk, surface, and nanoscale effects. Mater. Sci. Eng., B 176, 484 (2011).CrossRefGoogle Scholar
Kang, S.H. and Kim, D.J.: Synthesis of nano-titanium diboride powders by carbothermal reduction. J. Eur. Ceram. Soc. 27, 715 (2007).CrossRefGoogle Scholar
Bača, L. and Stelzer, N.: Adapting of sol–gel process for preparation of TiB2 powder from low-cost precursors. J. Eur. Ceram. Soc. 28, 907 (2008).CrossRefGoogle Scholar
Shahbahrami, B., Fard, F.G., and Sedghi, A.: The effect of processing parameters in the carbothermal synthesis of titanium diboride powder. Adv. Powder Technol. 23, 234 (2012).CrossRefGoogle Scholar
Newnham, R.E.: Properties of Materials: Anisotropy, Symmetry, Structure (Oxford Univ. Press, New York, USA, 2005); p. 358.Google Scholar
Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., and Payne, M.C.: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter 14, 2717 (2002).CrossRefGoogle Scholar
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B: Condens. Matter Mater. Phys. 41, 7892 (1990).CrossRefGoogle Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).CrossRefGoogle ScholarPubMed
Pack, J.D. and Monkhorst, H.J.: “Special points for Brillouin-zone integrations”–A reply. Phys. Rev. B: Condens. Matter Mater. Phys. 16, 1748 (1977).CrossRefGoogle Scholar
Pfrommer, B.G., Côté, M., Louie, S.G., and Cohen, M.L.: Relaxation of crystals with the quasi-Newton method. J. Comput. Phys. 131, 233 (1997).CrossRefGoogle Scholar
Vajeeston, P., Ravindran, P., Ravi, C., and Asokamani, R.: Electronic structure, bonding, and ground-state properties of AlB2-type transition-metal diborides. Phys. Rev. B: Condens. Matter Mater. Phys. 63, 045115 (2001).CrossRefGoogle Scholar
Gale, J.D. and Rohl, A.L.: The general utility lattice program (GULP). Mol. Simul. 29, 291 (2003).CrossRefGoogle Scholar
Sun, W., Liu, J.C., Xiang, H.M., and Zhou, Y.C.: A theoretical investigation on the anisotropic surface stability and oxygen adsorption behavior of ZrB2 . J. Am. Ceram. Soc. 99, 4113 (2016).CrossRefGoogle Scholar
Wang, W.M., Fu, Z.Y., Wang, H., and Yuan, R.Z.: Influence of hot pressing sintering temperature and time on microstructure and mechanical properties of TiB2 ceramics. J. Eur. Ceram. Soc. 22, 1045 (2002).CrossRefGoogle Scholar
Ferber, M.K., Becher, P.F., and Finch, C.B.: Effect of microstructure on the properties of TiB2 ceramics. J. Am. Ceram. Soc. 66, C-2 (1983).CrossRefGoogle Scholar
Fan, Z., Guo, Z.X., and Cantor, B.: The kinetics and mechanism of interfacial reaction in sigma fibre-reinforced Ti MMCs. Composites, Part A 28, 131 (1997).CrossRefGoogle Scholar