Skip to main content
SpringerLink
Log in

Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study

  • Computation and theory
  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

Hexagonal binary intermetallics A5B3 has a unique A6 octahedra chain structure, providing space for interstitial chemical engineering the physical, mechanical, electrical, and chemical properties without change in the basic structure of crystal. Because of the engineering importance of Zr–Sn alloy, here, we investigate the influence of 24 interstitial alloying elements X (X = B, C, N, O, Al, Si, P, S, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Nb, and Sn) on stability and properties of hexagonal Zr5Sn3 via first-principles calculations. A general trend is that the additional element with small atom size and high electronegativity is favorable as interstitials in Zr5Sn3. The calculated formation enthalpy and the elastic constants suggest that these Zr5Sn3X structures are thermodynamically and mechanically stable. The calculated phonon spectra indicate that Zr5Sn3X structures are dynamically stable except X = V, Cr, Mn, Zn, and Nb. We show that their electronic structures including bonding characters have strong correlation with the stability and mechanical properties. With strong covalent bonds, Zr5Sn3B has the highest Young’s modulus, bulk modulus, shear modulus, Debye temperature, and microhardness. The addition of alloying elements decreases the anisotropy except X = O, Sc, Ti, V and Nb. All the additive elements increase the specific heat capacity of Zr5Sn3. Our results could be helpful in designing and improve the performance of Zr–Sn alloy on demand.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10

Similar content being viewed by others

Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

References

  1. Wei J, Frankel P, Polatidis E, Blat M, Ambard A, Comstock RJ, Hallstadius L, Hudson D, Smith GDW, Grovener CRM, Klaus M, Cottis RA, Lyon S, Preuss M (2013) The effect of Sn on autoclave corrosion performance and corrosion mechanisms in Zr–Sn–Nb alloys. Acta Mater 61:4200–4214

    Article  Google Scholar 

  2. Zhang R, Jiang B, Pang C, Dai X, Sun Y, Liao W, Wang Q, Dong C (2017) New low-Sn Zr cladding alloys with excellent autoclave corrosion resistance and high strength. Metals 7:144

    Article  Google Scholar 

  3. McPherson DJ, Hansen M (1953) The system zirconium–tin. Trans ASM 45:915–933

    Google Scholar 

  4. Carpenter GJ, Ibrahim EF, Watters JF (1981) The aging response of zirconium–tin alloys. J Nucl Mater 102:280–291

    Article  Google Scholar 

  5. Arias D, Roberti L (1983) The solubility of tin in α and β zirconium below 1000 °C. J Nucl Mater 118:143–149

    Article  Google Scholar 

  6. Baykov VI, Perez RJ, Korzhavyi PA, Sundman B, Johansson B (2006) Structural stability of intermetallic phases in the Zr–Sn system. Scripta Mater 55(5):485–488

    Article  Google Scholar 

  7. Perez RJ, Toffolon-Masclet C, Joubert JM, Sundman B (2008) The Zr–Sn binary system: New experimental results and thermodynamic assessment. Calphad 32(3):593–601

    Article  Google Scholar 

  8. Krishna KM, Prakash DL, Timár G, Fitzner A, Srivastava D, Saibaba N, da Fonseca JQ, Dey GK, Preuss M (2016) The effect of loading direction and Sn alloying on the deformation modes of Zr: an in situ neutron diffraction study. Mater Sci Eng, A 650:497–509

    Article  Google Scholar 

  9. Liu S, Zhan Y, Wu J, Wei X (2015) Insight into structural, mechanical, electronic and thermodynamic properties of intermetallic phases in Zr–Sn system from first-principles calculations. J Phys Chem Solids 86:177–185

    Article  Google Scholar 

  10. Corbett JD, Garcia E, Guloy AM, Hurng WM, Kwon YU, Leon-Escamilla EA (1998) Widespread Interstitial Chemistry of Mn5Si3-Type and Related Phases: hidden Impurities and Opportunities. Chem Mater 10:2824–2836

    Article  Google Scholar 

  11. Garcia E, Corbett JD (1990) Chemistry in the polar intermetallic host zirconium antimonide, Zr5Sb3 Fifteen interstitial compounds. Inorg Chem 29:3274–3282

    Article  Google Scholar 

  12. Kwon YU, Corbett JD (1990) The zirconium–tin system, with particular attention to the Zr5Sn3-Zr5Sn4 region and Zr4Sn. Chem Mater 2:27–33

    Article  Google Scholar 

  13. Kwon YU, Corbett JD (1992) Influence of oxygen on the stability of zirconium–tin (Zr4Sn). Chem Mater 4:187–190

    Article  Google Scholar 

  14. Kwon YU, Corbett JD (1992) Chemistry in polar intermetallic compounds. The interstitial chemistry of zirconium–tin (Zr5Sn3). Chem Mater 4:1348–1355

    Article  Google Scholar 

  15. Balińska A, Kordan V, Misztal R, Pavlyuk V (2015) Electrochemical and thermal insertion of lithium and magnesium into Zr5Sn3. J Solid State Electrochem 19:2481–2490

    Article  Google Scholar 

  16. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979

    Article  Google Scholar 

  17. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–1777

    Article  Google Scholar 

  18. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186

    Article  Google Scholar 

  19. Kresse G, Furthmüller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50

    Article  Google Scholar 

  20. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868

    Article  Google Scholar 

  21. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192

    Article  Google Scholar 

  22. Monkhorst HJ, Pack JD (1989) High-precision sampling for Brillouin-zone integration in metals. Phys Rev B 40:3616–3621

    Article  Google Scholar 

  23. Togo A. Phonopy. http://phonopy.sourceforge.net/

  24. Togo A, Oba F, Tanaka I (2008) First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys Rev B 78:134106

    Article  Google Scholar 

  25. Birch F (1947) Finite elastic strain of cubic crystals. Phys Rev B 71:809–824

    Article  Google Scholar 

  26. Blanco MA, Francisco E, Luana V (2004) GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput Phys Commun 158:57–72

    Article  Google Scholar 

  27. Wang SQ, Ye HQ (2003) Ab initio elastic constants for the lonsdaleite phases of C, Si and Ge. J Phys: Condens Matter 15:5307–5314

    Google Scholar 

  28. Wu ZJ, Zhao EJ, Xiang HP, Hao XF, Liu XJ, Meng J (2007) Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys Rev B 76:054115-1–054115-15

    Google Scholar 

  29. Voigt W (1928) Lehrbuch de Kristallphysik: Teubner-Leipzig. Macmillan, New York

    Google Scholar 

  30. Reuss A (1929) Berechnug der Flieβgrenze von Mischkristallen auf Grund der Plastizifäfsbedingung für Einkristalle. Angew Z Math Mech 9:49–58

    Article  Google Scholar 

  31. Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc Lond. A 65:349–354

    Article  Google Scholar 

  32. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford

    Google Scholar 

  33. Novotny H, Auer-Welsbach H, Bruss J, Kohl A (1959) Ein Beitrag zur M5Si3-Struktur (D88-Typ). Monatsh Chem 90:15–23

    Article  Google Scholar 

  34. Schubert K, Meissner HG, Raman A, Rossteutscher W (1964) Einige Strukturdaten metallischer Phasen. Naturewiss 51:287

    Article  Google Scholar 

  35. Meschel SV, Kleppa OJ (1998) Standard enthalpies of formation of some 3d, 4d and 5d transition-metal stannides by direct synthesis calorimetry. Thermochim Acta 314:205–212

    Article  Google Scholar 

  36. Yang J, Long J, Yang L, Li D (2013) First-principles investigations of the physical properties of binary uranium silicide alloys. J Nucl Mater 443:195–199

    Article  Google Scholar 

  37. Haines J, Leger JM, Bocquillon G (2001) Synthesis and design of superhard materials. Annu Rev Mater Res 31:1–23

    Article  Google Scholar 

  38. Chen XQ, Niu H, Li D, Li Y (2011) Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19:1275–1281

    Article  Google Scholar 

  39. Tian Y, Xu B, Zhao Z (2012) Microscopic theory of hardness and design of novel superhard crystals. Int J Refr Met Hard Mater 33:93–106

    Article  Google Scholar 

  40. Pauling L (1960) The nature of the chemical bond and the structure of molecules and crystals: an introduction to modern structural chemistry. Cornell University Press, New York

    Google Scholar 

  41. Pugh SF (1954) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag 45:823–843

    Article  Google Scholar 

  42. Ravindran P, Fast L, Korzhavyi PA, Johansson B, Wills J, Eriksson O (1998) Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi2. J Appl Phys 84:4891–4904

    Article  Google Scholar 

  43. Compton WD, Gschneidner KA Jr, Hutchings MT, Rabin H, Tosi MP (1964) Physical properties and interrelationships of metallic and semimetallic elements. In: Seitz F, Turnbull D (eds) Solid state physics: advanced in research and applications, vol 16. Academic Press, New York, p 321

    Google Scholar 

  44. Eshelby DJ (1954) Distortion of a crystal by point imperfections. J Appl Phys 25:255–261

    Article  Google Scholar 

Download references

Acknowledgements

This work is financially supported by the National Natural Science Foundation of China (Grant Nos. 11464001, 51531009 and 51661003), the Guangxi Natural Science Foundation (2014GXNSFAA118308, 2016GXNSFBA380166).

Author information

Authors and Affiliations

  1. Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physical Science and Technology, Guangxi University, Nanning, 530004, China

    Hongmei Chen, Yu Cao, Ke Liu, Xiaoma Tao, Yulu Zhou & Yifang Ouyang

  2. Department of Nuclear Engineering and Radiological Science, University of Michigan, Ann Arbor, MI, 48109, USA

    Fei Gao & Qing Peng

  3. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China

    Yong Du

Authors
  1. Hongmei Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yu Cao
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ke Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Xiaoma Tao
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yulu Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Yifang Ouyang
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Fei Gao
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Yong Du
    View author publications

    You can also search for this author in PubMed Google Scholar

  9. Qing Peng
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Yifang Ouyang or Qing Peng.

Ethics declarations

Conflict of interest

There are no conflicts of interest to declare.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Supplementary material 1 (PDF 6607 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Chen, H., Cao, Y., Liu, K. et al. Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study. J Mater Sci 54, 10284–10296 (2019). https://doi.org/10.1007/s10853-019-03622-5

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10853-019-03622-5

Search

Navigation