A Study on First Principle Calculation of Alloy Phase Diagram by Monte Carlo Simulation

Abstract

A method of first principle calculation of alloy phase diagram was developed by the combination of first principle energy band calculation, cluster expansion method (CEM) and Monte Carlo (MC) simulation, where the effective multi-body potential energy for the flip test in MC simulation was obtained by the decomposition of the total energy by CEM. This method was applied to Cu-Au binary system. The calculated phase diagram agreed with that of CVM by introducing the dependence of the lattice constant on the concentration of the whole system. Furthermore an attempt of introducing the effect of local lattice relaxation was performed by the consideration of the local concentration. The order-disorder transition temperature became closer to the experimental value by adjustment of the local lattice constant depending on the concentration in the local region consisted of up to the second nearest neighbors of the atom tested for flipping.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    J. W. Connoly and A. R. Williams, Phys. Rev. B, 27, 5169 (1983)

    Article  Google Scholar 

  2. 2.

    R. Kikuchi, Phys. Rev. 81, 988 (1951)

    Article  Google Scholar 

  3. 3.

    Z. W. Lu, S.-H. Wei and A. Zunger, Phys. Rev. B, 45, 10314 (1992)

    CAS  Article  Google Scholar 

  4. 4.

    Z. W. Lu, S.-H. Wei and A. Zunger, Solid State Commun., 78, 583 (1991)

    CAS  Article  Google Scholar 

  5. 5.

    Z. W. Lu, S.-H. Wei, A. Zunger, S. Frots-Pessoa and L. G. Ferreira, Phys. Rev. B, 44, 512 (1991)

    CAS  Article  Google Scholar 

  6. 6.

    T. Mohri, Bulletin of JIM 28, 268 (1989)

    CAS  Google Scholar 

  7. 7.

    S. de Gironcoli, P. Giannozi and S. Baroni, Phys. Rev. Lett., 66, 2116 (1991)

    Article  Google Scholar 

  8. 8.

    M. Sluiter, D. de Fontaine, X. Q. Guo, R. Podloucky and A. J. Freeman, Phys. Rev. B, 42, 10460 (1990)

    CAS  Article  Google Scholar 

  9. 9.

    A. E. Carisson, Phys. Rev. B, 40, 912 (1989)

    Article  Google Scholar 

  10. 10.

    K. Terakura, T. Oguchi, T. Mohri and K. Watanabe, Phys. Rev. B, 35, 2169 (1987)

    CAS  Article  Google Scholar 

Download references

Acknowledgments

We are grateful to Prof. Samuel M. Allen, Massachusetts Institute of Technology for his principal research in the development of the prototype MC simulation code, and to Prof. Tetsuo Mohri, Hokkaido University and Dr. Tamio Oguchi, National Research Institute of Metals for their helpful discussions.

Author information

Affiliations

Authors

Corresponding author

Correspondence to Hideaki Sawada.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Sawada, H., Nogami, A., Yamada, W. et al. A Study on First Principle Calculation of Alloy Phase Diagram by Monte Carlo Simulation. MRS Online Proceedings Library 291, 135–141 (1992). https://doi.org/10.1557/PROC-291-135

Download citation