Skip to main content
SpringerLink
Log in

Effects of Oxygen on the Density of States and Elastic Properties of Hafnium—First Principles Calculations

  • Conference paper
  • First Online:
TMS 2018 147th Annual Meeting & Exhibition Supplemental Proceedings (TMS 2018)

Part of the book series: The Minerals, Metals & Materials Series ((MMMS))

Included in the following conference series:

  • 3962 Accesses

Abstract

Due to its excellent comprehensive properties, Hf has been the preferred material for control rods in the nuclear reactors. There is a very strong influence of even small additions of oxygen element on the mechanical properties of Hf alloy. This work we report results of first-principles calculations of structure stability, density of states and elastic properties including the full set of second order elastic coefficients, bulk moduli and shear moduli, Young’s moduli, and Poisson’s ratio of Hf as a function of positions and concentration of oxygen atoms. Oxygen atom prefers to occupy octahedral and hexahedral interstitial sites due to the lower formation energy and less lattice distortion. Oxygen content has very weak influence on the density of states. The effects of oxygen content on the elastic parameters were estimated with the conclusion that approximately high oxygen addition decreased elastic and plastic properties.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 189.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 249.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 329.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Bechade JL, Cea-Saclay C (1998) Fabrication and metallurgical properties of hafnium alloys for control rods, Paper presented at the conference of control assembly materials for water reactors: experience, performance and perspectives, Austria, Vienna, 12–15 October 1998

    Google Scholar 

  2. Nakai M, Akahori T, Tsutsumi H, Ogawa M (2009) Effect of oxygen content on microstructure and mechanical properties of biomedical Ti–29Nb–13Ta–4.6Zr alloy under solutionized and aged conditions. Mater Trans 50(12):2716–2720

    Article  CAS  Google Scholar 

  3. Liu Z (1998) Effects of oxygen and heat treatment on the mechanical properties of alpha and beta titanium alloys. Metall Mater Trans A 19A:527–542

    Google Scholar 

  4. Li YG, Loretto MH, Rugg D, Voice W (1999) Effect of carbon and oxygen on microstructure and mechanical properties of Ti–25 V–15Cr–2Al (wt%) alloys. Acta Metall 44(10):2889–2905

    Google Scholar 

  5. Kwasniak P, Muzyk M, Garbacz H, Kurzydlowski KJ (2014) Influence of oxygen content on the mechanical properties of hexagonal Ti—First principles calculations. Mater Sci Eng A 590:74–79

    Article  CAS  Google Scholar 

  6. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865

    Article  CAS  Google Scholar 

  7. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188

    Article  Google Scholar 

  8. Scotti L, Mottura A (2016) Interstitial diffusion of O, N, and C in alpha-Ti from first-principles: analytical model and kinetic Monte Carlo simulations. J Chem Phys 144(8):084701

    Article  CAS  Google Scholar 

  9. Zhang Y, Leng Y, Liu J, Ji NJ, Duan XL, Li JQ, Zhao X, Wang JY, Jiang HD (2015) Mechanism of hydrogen treatment in KTiOPO4 crystals at high temperature: experimental and first-principles studies. Cryst Eng Comm 17(20):3793–3799

    Article  CAS  Google Scholar 

  10. Conrad H (1981) Effect of interstitial solutes on the strength and ductility of titanium. Prog Mater Sci 26:123

    Article  CAS  Google Scholar 

  11. Hao Y, Zhu J, Zhang L, Ren H, Qu J (2011) Structure phase transition and elastic properties of hafnium: first-principles study. Phil Mag Lett 91(1):61–69

    Article  CAS  Google Scholar 

  12. Lu Y, Zhang P (2014) Elasticity behavior, phonon spectra, and the pressure–temperature phase diagram of HfTi alloy: a density-functional theory study. Comp Mater Sci 82:5–11

    Article  CAS  Google Scholar 

  13. Born M, Huang K, Lax M (1955) Dynamical theory of crystal lattices. Am J Phys 23(7):474–474

    Article  Google Scholar 

  14. Fisher ES, Renken CJ (1964) Single-crystal elastic moduli and the HCP → bcc transformation in Ti, Zr, and Hf. Phys Rev 135(2A):A482–A494

    Article  Google Scholar 

  15. Pugh SF (2009) XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond Edinb Dublin Phil Mag J Sci 45(367):823–843

    Article  CAS  Google Scholar 

Download references

Acknowledgements

This work was supported by the the International Exchange Program of Harbin Engineering University for Innovation-oriented, the Fundamental Research Funds for the Central Universities (HEUCFJ171005, HEUCFJ171001 and HEUCFP201703), China Postdoctoral Science Foundation funded project (3236310478).

Author information

Authors and Affiliations

  1. Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Materials Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, China

    Yang Zhang, Yajie Wen, Naimeng Liu, Hao Guo, Ye Cui, Dan Chen & Zhongwu Zhang

Authors
  1. Yang Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yajie Wen
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Naimeng Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Hao Guo
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Ye Cui
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Dan Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Zhongwu Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Zhongwu Zhang .

Editor information

Editors and Affiliations

  1. Pittsburgh, Pennsylvania, USA

    The Minerals, Metals & Materials Society

Rights and permissions

Reprints and permissions

Copyright information

© 2018 The Minerals, Metals & Materials Society

About this paper

Check for updates. Verify currency and authenticity via CrossMark

Cite this paper

Zhang, Y. et al. (2018). Effects of Oxygen on the Density of States and Elastic Properties of Hafnium—First Principles Calculations. In: & Materials Society, T. (eds) TMS 2018 147th Annual Meeting & Exhibition Supplemental Proceedings. TMS 2018. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-319-72526-0_37

Download citation

Publish with us

Policies and ethics

Search

Navigation