Skip to main content
SpringerLink
Log in

Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations

  • Published:
Journal of Electronic Materials Aims and scope Submit manuscript

Abstract

To find a suitable potential for the interatomic interactions in molecular dynamics (MD) simulations for the study of the mechanical properties of the nanostructured thermoelectric material CoSb3, the advantages and disadvantages of existing potentials for the material are first reviewed and discussed, and then an enhanced potential is proposed in which both bond-stretching and bond-angle distortions are considered. The structural stability and elastic properties of the crystalline CoSb3 model within the developed potential are validated at finite temperature using classic MD tests. Comparison of the mechanical behavior of bulk single-crystal CoSb3, including the stress–strain curve and configuration evolution under tension, shows that the enhanced potential exhibits better reliability than the other potentials. Finally, the significance of the potential and its possible further improvement for broader application are briefly discussed.

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

Similar content being viewed by others

References

  1. G.A. Slack and V.G. Tsoukala, J. Appl. Phys. 76, 1665 (1994).

    Article  CAS  ADS  Google Scholar 

  2. D.T. Morelli, T. Caillat, J.P. Fleurial, A. Borshchevsky, J. Vandersande, B. Chen, and C. Uher, Phys. Rev. B 51, 9622 (1995).

    Article  CAS  ADS  Google Scholar 

  3. P.N. Alboni, X. Ji, J. He, N. Gothard, J. Hubbard, and T.M. Tritt, J. Electron. Mater. 36, 711 (2007).

    Article  CAS  ADS  Google Scholar 

  4. M.S. Toprak, C. Stiewe, D. Platzek, S. Williams, L. Bertini, E. Muller, C. Gatti, Y. Zhang, M. Rowe, and M. Muhammed, Adv. Funct. Mater. 14, 1189 (2004).

    Article  CAS  Google Scholar 

  5. D.C. Rapaport, The Art of Molecular Dynamics Simulations (Cambridge, UK: Cambridge University Press, 1995).

    Google Scholar 

  6. J.L. Feldman and D.J. Singh, Phys. Rev. B 53, 6273 (1996).

    Article  CAS  ADS  Google Scholar 

  7. H.D. Lutz and G. Kliche, Phys. Status Solidi B 112, 549 (1982).

    Article  CAS  ADS  Google Scholar 

  8. X. Yang, L. Liu, P. Zhai, and Q. Zhang, Comput. Mater. Sci. 44, 1390 (2009).

    Article  CAS  Google Scholar 

  9. A. Kjekshus and T. Rakke, Acta Chem. Scand. A 28, 99 (1974).

    Article  CAS  Google Scholar 

  10. I. Lefebvre-Devos, M. Lassalle, and X. Wallart, Phys. Rev. B 63, 125110 (2001).

    Article  ADS  Google Scholar 

  11. I.G. Kaplan, Handbook of Molecular Physics and Quantum Chemistry (Chichester: Wiley, 2003).

    Google Scholar 

  12. S. Melchionna, G. Ciccotti, and B.L. Holian, Mol. Phys. 78, 533 (1993).

    Article  CAS  ADS  Google Scholar 

  13. P. Ravindran, L. Fast, P.A. Korzhavyi, and B. Johansson, J. Appl. Phys. 84, 4891 (1998).

    Article  CAS  ADS  Google Scholar 

Download references

Acknowledgements

This work is financially supported by the National Natural Science Foundation of China (Nos. 10832008, 10672127, and A3 Foresight Program-50821140308) and the National Basic Research Program of China (No. 2007CB607506).

Author information

Authors and Affiliations

  1. Department of Engineering Structure and Mechanics, Wuhan University of Technology, Wuhan, 430070, China

    Xuqiu Yang, An Zhou, Lisheng Liu & Pengcheng Zhai

  2. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, China

    Lisheng Liu, Qingjie Zhang & Pengcheng Zhai

Authors
  1. Xuqiu Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. An Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Lisheng Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Qingjie Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Pengcheng Zhai
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Pengcheng Zhai.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Yang, X., Zhou, A., Liu, L. et al. Enhanced Interatomic Potential for Skutterudite CoSb3 in Molecular Dynamics Simulations. J. Electron. Mater. 39, 1714–1718 (2010). https://doi.org/10.1007/s11664-010-1203-7

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11664-010-1203-7

Keywords

Search

Navigation