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Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

  • Symposium: High Entropy Alloys
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Abstract

The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body-centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first principles total energy calculations for the binaries reveal a set of distinct energy minimizing structures implying the likelihood of chemically ordered low-temperature phases. We apply a hybrid Monte Carlo and molecular dynamics method to evaluate the temperature-dependent chemical order. Monte Carlo species swaps allow for equilibration of the structure that cannot be achieved by conventional molecular dynamics. At 300 K (27 °C), a cesium-chloride ordering emerges between mixed (Nb,Ta) sites and mixed (Mo,W) sites. This order is lost at elevated temperatures.

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References

  1. Yeh JW, Chen SK, Lin SJ, Gan JY, Chin TS, Shun TT, Tsau CH, Chang SY (2004) Adv. Eng. Mater. 6:299–303.

    Article  Google Scholar 

  2. Senkov ON, Wilks GB, Miracle DB, Chuang CP, Liaw PK (2010) . Intermetallics. 18:1758–65.

    Article  Google Scholar 

  3. S. Guo, C. Ng, J. Lu, and C.T. Liu: J. Appl. Phys., 2011, vol. 109, art. no. 103505.

  4. Yang X, Zhang Y (2012) Mater. Chem. Phys. 132:233–38.

    Article  Google Scholar 

  5. Zhang Y, Yang X, Liaw PK (2012) JOM 64:830–38.

    Article  Google Scholar 

  6. Otto F, Yang Y, Bei H, George EP (2013) Acta Mater. 61:2628–38.

    Article  Google Scholar 

  7. F.Y. Tian, L.K. Varga, N. Chen, L. Delczeg, and L. Vitos: Phys. Rev. B, 2013, vol. 87, art. no. 075144.

  8. Singh S, Wanderka N, Murty BS, Glatzel U, Banhart J (2011) Acta Mater. 59:182–90.

    Article  Google Scholar 

  9. Chen MR, Lin SJ, Yeh JW, Chen SK, Huang YS, Tu CP (2006) Mater. Trans. 47:1395–401.

    Article  Google Scholar 

  10. Y. Zhang, T.T. Zuo, Y.Q. Cheng, and P.K. Liaw: Sci. Rep., 2013, vol. 3, art. no. 1455.

  11. Villars P (1983) J. Less Common Met. 92:215–38.

    Article  Google Scholar 

  12. Pettifor DG (1988) Mater. Sci. Technol. 4:675–91.

    Article  Google Scholar 

  13. V. Blum and A. Zunger: Phys. Rev. B 72:02010R, 2005.

  14. Curtarolo S, Morgan D, Ceder G (2005) . CALPHAD: Comput. Coupling. Phase. Diagrams. Thermochem. 29:163–211.

    Article  Google Scholar 

  15. P.E.A. Turchi, A. Gonis, V. Drchal, and J. Kudrnovský: Phys. Rev. B, 2001, vol. 64, art. no. 085112.

  16. P.E.A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman, and Z.-K. Liu: Phys. Rev. B, 2005, vol. 71, art. no. 094206.

  17. Hart GLW, Blum V, Walorski MJ, Zunger A (2005) Nat. Mater. 4:391–94.

    Article  Google Scholar 

  18. Kresse G, Furthmuller J (1996) Phys. Rev. B 54:11169–86.

    Article  Google Scholar 

  19. Kresse G, Joubert D (1999) Phys. Rev. B 59:1758–75.

    Article  Google Scholar 

  20. Perdew JP, Burke K, Ernzerhof M (1996) Phys. Rev. Lett. 77:3865–68.

    Article  Google Scholar 

  21. Neyts EC, Bogaerts A (2013) Theor. Chem. Acc. 132:1–12.

    Google Scholar 

  22. de Grosso MF, Bozzolo G, Mosca HO (2012) Physica B 407:3285–87.

    Article  Google Scholar 

  23. Bozzolo G, Ferrante J, Smith JR (1992) Phys. Rev. B 45:493–96.

    Article  Google Scholar 

  24. Masuda-Jindo K, Hung VV, Turchi PEA (2006) Metall. Mater. Trans. A 37:3403–09.

    Article  Google Scholar 

  25. Predmore R, Arsenault RJ (1970) Scripta Met. 4:213–18.

    Article  Google Scholar 

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Acknowledgments

This study was supported in part by Grant HDTRA1-11-1-0064. The authors thank Marek Mihalkovič and Michael Gao for useful discussions.

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Authors and Affiliations

  1. Department of Physics, Carnegie Mellon University, Pittsburgh, PA, 15213, USA

    Michael Widom (Professor) & W. P. Huhn (Graduate Student)

  2. Laboratory of Crystallography, ETH Zurich, 8093, Zurich, Switzerland

    S. Maiti (Graduate Student) & W. Steurer (Professor)

Authors
  1. Michael Widom
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  2. W. P. Huhn
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  3. S. Maiti
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  4. W. Steurer
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Corresponding author

Correspondence to Michael Widom.

Additional information

Manuscript submitted April 29, 2013.

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Widom, M., Huhn, W.P., Maiti, S. et al. Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy. Metall Mater Trans A 45, 196–200 (2014). https://doi.org/10.1007/s11661-013-2000-8

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  • DOI: https://doi.org/10.1007/s11661-013-2000-8

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