Skip to main content
SpringerLink
Log in

Estimation of Activity Coefficients and Interaction Parameters of Solutes in Silicon Melts

  • Communication
  • Published:
Metallurgical and Materials Transactions B Aims and scope Submit manuscript

Abstract

Because the speed and cost performance of computing has been dramatically increased and computational science has been progressed concomitantly, their utilization should be considered also in thermodynamic property estimation. When thermodynamic property data are not available, their estimation by the use of computation might be useful as their first guess. From this viewpoint, the estimation of activity coefficients of solutes and interaction parameters among them in dilute silicon solution has been tried by the use of ab initio calculation and Monte Carlo simulation.

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

Fig. 1
Fig. 2
Fig. 3
Fig. 4

Similar content being viewed by others

References

  1. VASP-GROPE: http://cms.mpi.univie.ac.at/vasp/.

  2. K. Iwata, T. Matsumiya, H. Sawada, and K. Kawakami: Acta Mater., 2003, vol. 51, pp. 551–59.

    Article  CAS  Google Scholar 

  3. T. Miki, K. Morita, and N. Sano: Metall. Mater. Trans. B, 1997, vol. 28B, pp. 861–67.

    Article  CAS  Google Scholar 

  4. T. Miki, K. Morita, and N. Sano: Mater. Trans. JIM, 1990, vol. 40, pp. 1108–16.

    Google Scholar 

  5. T. Yoshikawa and K. Morita: Sci. Tech. Adv. Mater., 2003, vol. 4, pp. 531–37.

    Article  CAS  Google Scholar 

  6. M. Hillert and L.-I. Staffansson: Acta Chem. Scand., 1970, vol. 24, pp. 3618–26.

    Article  CAS  Google Scholar 

  7. Z. Jiang and R.A. Brown: Chem. Eng. Sci., 1994, vol. 49, pp. 2991–3000.

    Article  CAS  Google Scholar 

  8. B. Hallstedt: CALPHAD, 1992, vol. 16, pp. 53–61.

    Article  CAS  Google Scholar 

  9. T. Matsumiya, K. Kawakami, and T. Ogasawara: J. Comp.-Aided Mater. Des., 2002, vol. 9, pp. 81–86.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Technical Development Bureau of Nippon Steel Corporation, Futtsu, Japan

    Tooru Matsumiya (Executive Advisor)

Authors
  1. Tooru Matsumiya
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Tooru Matsumiya.

Additional information

Manuscript submitted November 25, 2011.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Matsumiya, T. Estimation of Activity Coefficients and Interaction Parameters of Solutes in Silicon Melts. Metall Mater Trans B 43, 726–730 (2012). https://doi.org/10.1007/s11663-012-9666-y

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11663-012-9666-y

Keywords

Search

Navigation