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Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

Published online by Cambridge University Press:  25 July 2017

Yong Pan  and
Yuanhua Lin
Yong Pan*
Affiliation:
School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China
Yuanhua Lin*
Affiliation:
School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China
*
a) Address all correspondence to these authors. e-mail: panyong10@mails.jlu.edu.cn
b) e-mail: yhlin28@163.com
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Abstract

Nb-based silicides are promising ultrahigh-temperature materials. However, the structural stability and mechanical properties of Nb-based silicides are markedly influenced by Nb3Si phase. Therefore, the improvement of the stability and mechanical properties of Nb3Si is a great challenge. To solve these key problems, in this work, we apply the first-principles calculations to investigate the influence of transition metals (TM = Mo, Re, Ta, W, Pt, and Ir) on the structural stability, mechanical, and thermodynamic properties of Nb3Si. Two possible doped sites: Nb site and Si site are considered. We find that these alloying elements not only can stabilize the Nb3Si phase but also effectively improve the mechanical properties of Nb3Si. The calculated electronic structure shows that high elastic modulus is attributed to the formation of the TM–Si bond. Importantly, these alloying elements improve the heat capacity of Nb3Si due to the vibration of TM atoms under high temperature. Therefore, our calculated results predict that alloying elements of Re and Ir are beneficial for improving the overall performances of Nb3Si.

Keywords

ceramicDebye temperatureelastic properties
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 19 , 16 October 2017 , pp. 3642 - 3649
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Susan B. Sinnott

References

REFERENCES

Lu, Q., Zhu, G., Wang, X., and Fan, J.L.: Synthesis and mechanical properties of (Mo0.94Nb0.06)(Si0.97Al0.03)2−x vol% SiC composites fabricated via SHS–HP. Ceram. Int. 43, 3424 (2017).CrossRefGoogle Scholar
Chen, F., Xu, J., Liu, Y., and Cai, L.: In situ reactive spark plasma sintering of WSi2/MoSi2 composites. Ceram. Int. 42, 11165 (2016).CrossRefGoogle Scholar
Guo, Y., Jia, L., Sun, S., Kong, B., Liu, J., and Zhang, H.: Rapid fabrication of Nb–Si based alloy by selective laser melting: Microstructure, hardness and initial oxidation behavior. Mater. Des. 109, 37 (2016).CrossRefGoogle Scholar
Chong, X., Jiang, Y., Zhou, R., and Feng, J.: Stability, chemical bonding behavior, elastic properties and lattice thermal conductivity of molybdenum and tungsten borides under hydrostatic pressure. Ceram. Int. 42, 2117 (2016).CrossRefGoogle Scholar
Pan, Y., Wang, S., Mao, P., and Jin, C.: Role of Si concentration on the thermodynamic properties of molybdenum silicides. Vacuum 141, 170 (2017).CrossRefGoogle Scholar
Guo, Y., Jia, J., Kong, B., Zhang, S., Sha, J., and Zhang, H.: Microstructure transition from lamellar eutectic to anomalous eutectic of Nb–Si based alloy powders by heat treatment and spark plasma sintering. J. Alloys Compd. 696, 516 (2017).CrossRefGoogle Scholar
Cheng, J., Yi, S., and Park, J.S.: Simultaneous coating of Si and B on Nb–Si–B alloys by a halide activated pack cementation method and oxidation behaviors of the alloys with coatings at 1100 °C. J. Alloys Compd. 644, 975 (2015).CrossRefGoogle Scholar
Wei, W., Wang, H., Zou, C., Zhu, Z., and Wei, Z.: Microstructure and oxidation behavior of Nb-based multi-phase alloys. Mater. Des. 46, 1 (2013).CrossRefGoogle Scholar
Sekido, N., Miura, S., Mitarai, Y.Y., Kimura, Y., and Mishima, Y.: Dislocation character and operative slip systems in a-Nb5Si3 tested at 1673 K. Intermetallics 18, 841 (2010).CrossRefGoogle Scholar
Kashyap, S., Tiwary, C.S., and Chattopadhyay, K.: Microstructural and mechanical behavior study of suction cast Nb–Si binary alloys. Mater. Sci. Eng., A 583, 188 (2013).CrossRefGoogle Scholar
Hagihara, K., Araki, H., Ikenishi, T., and Nakano, T.: Creep-deformation behavior of (Mo0.85Nb0.15)Si2 lamellar-structured C40/C11b two-phase crystals. Acta Mater. 107, 196 (2016).CrossRefGoogle Scholar
Kang, Y.W., Yan, Y.C., Song, J.X., and Ding, H.S.: Microstructures and mechanical properties of Nbss/Nb5Si3 in situ composite prepared by electromagnetic cold crucible directional solidification. Mater. Sci. Eng., A 599, 87 (2014).CrossRefGoogle Scholar
Pan, Y., Lin, Y., Xue, Q., Ren, C., and Wang, H.: Relationship between Si concentration and mechanical properties of Nb–Si compounds: A first-principles study. Mater. Des. 89, 676 (2016).CrossRefGoogle Scholar
Xu, W., Han, J., Wang, C., Zhou, Y., Wang, Y., Kang, Y., Wen, B., Liu, X., and Liu, Z.: Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations. Intermetallics 46, 72 (2014).CrossRefGoogle Scholar
Cheng, G., Qian, H., He, L., and Ye, H.: Characterization of a new Nb–silicide (Nb11Si4) in Nb–Si binary systems. Philos. Mag. A 90, 2557 (2010).CrossRefGoogle Scholar
Yazdani, Z., Karimzadeh, F., and Abbasi, M.H.: Formation mechanism of NbSi2–Al2O3 nanocomposite subject to mechanical alloying. Adv. Powder Technol. 25, 1357 (2014).CrossRefGoogle Scholar
Papadinitriou, I., Utton, C., and Tsakiropoulos, P.: Ab initio investigation of the intermetallics in the Nb–Sn binary system. Acta Mater. 86, 23 (2015).CrossRefGoogle Scholar
Su, L., Steffes, O.L., Zhang, H., and Perepezko, J.H.: An ultra-high temperature Mo–Si–B based coating for oxidation protection of Nbss/Nb5Si3 composites. Appl. Surf. Sci. 337, 38 (2015).CrossRefGoogle Scholar
Nnamchi, P.S.: First principles studies on structural, elastic and electronic properties of new Ti–Mo–Nb–Zr alloys for biomedical applications. Mater. Des. 108, 60 (2016).CrossRefGoogle Scholar
Liu, S.Y., Shang, J.X., Wang, F.H., Liu, S., Zhang, Y., and Li, D.: Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces. J. Chem. Phys. 138, 014708 (2013).CrossRefGoogle ScholarPubMed
Papadimitriou, I., Utton, C., Scott, A., and Tsakiropoulos, P.: Ab initio study of the intermetallics in Nb–Si binary system. Intermetallics 54, 125 (2014).CrossRefGoogle Scholar
Pan, Y., Lin, Y., Wang, H., and Zhang, C.: Vacancy induced brittle-to-ductile transition of Nb5Si3 alloy from first-principles. Mater. Des. 86, 259 (2015).CrossRefGoogle Scholar
Wang, W.K., Iwasaki, H., Suryanarayana, C., Masumoto, T., Toyota, N., Fukase, T., and Kogiku, F.: Crystallization characteristics of an amorphous Nb81Si19 alloy under high pressure and formation of the A15 phase. J. Mater. Sci. 17, 1523 (1982).CrossRefGoogle 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).Google Scholar
Perdew, J.P. and Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).CrossRefGoogle ScholarPubMed
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).CrossRefGoogle Scholar
Pan, Y.: RuAl2: Structure, electronic and elastic properties from first-principles. Mater. Res. Bull. 93, 56 (2017).CrossRefGoogle Scholar
Zhang, H., Shang, S.L., Wang, Y., Saengdeejing, A., Chen, L.Q., and Liu, Z.K.: First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17 . Acta Mater. 58, 4012 (2010).CrossRefGoogle Scholar
Xu, W.W., Han, J.J., Wang, Y., Wang, C.P., Liu, X.J., and Liu, Z.K.: First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases. Acta Mater. 61, 5437 (2013).CrossRefGoogle Scholar
Curle, U.A., Cornish, L.A., and Govender, G.: Predicting yield strengths of Al–Zn–Mg–Cu–(Zr) aluminium alloys based on alloy composition or hardness. Mater. Des. 99, 211 (2016).CrossRefGoogle Scholar
Pan, Y. and Zhou, B.: ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties. Ceram. Int. 43, 8763 (2017).CrossRefGoogle Scholar
Zhou, Z., Zhou, X., and Zhang, K.: Structural, phase stability, electronic, elastic properties and hardness of IrN2 and zinc blende IrN: First-principles calculations. Physica B 503, 141 (2016).CrossRefGoogle Scholar
Zhou, Z., Zhou, X., and Zhang, K.: Phase stability, electronic structure and mechanical properties of IrB x (x = 0.9, 1.1): First-principles calculations. Comput. Mater. Sci. 113, 98 (2016).CrossRefGoogle Scholar
Aydin, S. and Simsek, M.: First-principles calculations of MnB2, TcB2, and ReB2 within the ReB2-type structure. Phys. Rev. B 80, 134107 (2009).CrossRefGoogle Scholar
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc., London, Sect. A 65, 349 (1952).CrossRefGoogle Scholar
Galasso, F. and Pyle, J.: Nb3Si, a superconductor with the ordered Cu3Au structure. Acta Crystallogr. 16, 228 (1963).CrossRefGoogle Scholar
Todai, M., Hagihara, k., Kishida, K., Inui, H., and Nakano, T.: Microstructure and fracture toughness in boron added NbSi2(C40)/MoSi2(C11b) duplex crystals. Scr. Mater. 113, 236 (2016).CrossRefGoogle Scholar
Zhu, G., Wang, X., Lu, Q., Wu, G., and Feng, P.: High-temperature crack-healing behaviour and strengthrecovery of (MoNb)Si2 . Appl. Surf. Sci. 343, 41 (2015).CrossRefGoogle Scholar
Shang, J.X., Guan, K., and Wang, F.H.: Atomic structure and adhesion of the Nb(001)/α-Nb5Si3(001) interface: A first-principles study. J. Phys.: Condens. Matter 22, 085004 (2010).Google Scholar