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Molecular Dynamics Study of Mechanism of Solid–Liquid Interface Migration and Defect Formation in Al3Sm Alloy

  • Defect and Phase Transformation Pathway Engineering for Desired Microstructures
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Abstract

We developed a Finnis–Sinclair potential suitable for molecular dynamics (MD) simulation of solidification of Al3Sm alloy. The MD simulation showed a layer-by-layer solid–liquid interface (SLI) motion mechanism in the [001] direction. The SLI migration seems to be satisfactorily described by Wilson–Frenkel theory in the temperature interval from 0.7Tm to Tm. It was found that the SLI passes an atomic plane as soon as the Sm sublattice is formed while the Al sublattice keeps forming for a while after that, and high Al diffusivity is observed in the solid phase. Those unsettled Al atoms trapped in solid phase will leave vacancies and form defects.

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References

  1. J.J. Hoyt, M. Asta, and A. Karma, Mater. Sci. Eng. R Rep. 41, 121. (2003).

    Article  Google Scholar 

  2. J.J. Hoyt, M. Asta, and A. Karma, Interface Sci. 10, 181. (2002).

    Article  Google Scholar 

  3. M.I. Mendelev, M.J. Rahman, J.J. Hoyt, and M. Asta, Model. Simul. Mater. Sci. Eng. 18, 074002. (2010).

    Article  Google Scholar 

  4. J. Monk, Y. Yang, M.I. Mendelev, M. Asta, J.J. Hoyt, and D.Y. Sun, Model. Simul. Mater. Sci. Eng. 18, 015004. (2009).

    Article  Google Scholar 

  5. J.J. Hoyt, M. Asta, and A. Karma, Phys. Rev. Lett. 86, 5530. (2001).

    Article  Google Scholar 

  6. R.L. Davidchack, and B.B. Laird, Phys. Rev. Lett. 85, 4751. (2000).

    Article  Google Scholar 

  7. E. Sanz, C. Vega, J.R. Espinosa, R. Caballero-Bernal, J.L.F. Abascal, and C. Valeriani, J. Am. Chem. Soc. 135, 15008. (2013).

    Article  Google Scholar 

  8. Y. Sun, H. Song, F. Zhang, L. Yang, Z. Ye, M.I. Mendelev, C.-Z. Wang, and K.-M. Ho, Phys. Rev. Lett. 120, 085703. (2018).

    Article  Google Scholar 

  9. C.A. Becker, D.L. Olmsted, M. Asta, J.J. Hoyt, and S.M. Foiles, Phys. Rev. B. 79, 054109. (2009).

    Article  Google Scholar 

  10. M.J. Kramer, M.I. Mendelev, and R.E. Napolitano, Phys. Rev. Lett. 105, 245501. (2010).

    Article  Google Scholar 

  11. X.Q. Zheng, Y. Yang, Y.F. Gao, J.J. Hoyt, M. Asta, and D.Y. Sun, Phys. Rev. E. 85, 041601. (2012).

    Article  Google Scholar 

  12. H. Song, Y. Sun, F. Zhang, C.Z. Wang, K.M. Ho, and M.I. Mendelev, Phys. Rev. Mater. 2, 023401. (2018).

    Article  Google Scholar 

  13. Z. Ye, F. Zhang, Y. Sun, M.I. Mendelev, R.T. Ott, E. Park, M.F. Besser, M.J. Kramer, Z. Ding, C.-Z. Wang, and K.-M. Ho, Appl. Phys. Lett. 106, 101903. (2015).

    Article  Google Scholar 

  14. Z. Ye, F. Zhang, Y. Sun, M.C. Nguyen, S.H. Zhou, L. Zhou, F. Meng, R.T. Ott, E. Park, M.F. Besser, M.J. Kramer, Z.J. Ding, M.I. Mendelev, C.Z. Wang, R.E. Napolitano, and K.M. Ho, Phys. Rev. Mater. 1, 055601. (2017).

    Article  Google Scholar 

  15. Z. Ye, F. Meng, F. Zhang, Y. Sun, L. Yang, S.H. Zhou, R.E. Napolitano, M.I. Mendelev, R.T. Ott, M.J. Kramer, C.Z. Wang, and K.M. Ho, Sci. Rep. 9, 6692. (2019).

    Article  Google Scholar 

  16. L. Zhao, G.B. Bokas, J.H. Perepezko, and I. Szlufarska, Acta Mater. 142, 1. (2018).

    Article  Google Scholar 

  17. Y. Sun, F. Zhang, L. Yang, H. Song, M.I. Mendelev, C.-Z. Wang, and K.-M. Ho, Phys. Rev. Mater. 3, 023404. (2019).

    Article  Google Scholar 

  18. M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang, and K.M. Ho, Model. Simul. Mater. Sci. Eng. 23, 045013. (2015).

    Article  Google Scholar 

  19. M.W. Finnis, and J.E. Sinclair, Philos. Mag. A. 50, 45. (1984).

    Article  Google Scholar 

  20. F. Ercolessi, and J.B. Adams, Europhys. Lett. 26, 583. (1994).

    Article  Google Scholar 

  21. B.-J. Lee, J.-H. Shim, and M.I. Baskes, Phys. Rev. B. 68, 144112. (2003).

    Article  Google Scholar 

  22. Y. Mishin, Acta Mater. 52, 1451. (2004).

    Article  Google Scholar 

  23. M.I. Mendelev, M.J. Kramer, C.A. Becker, and M. Asta, Philos. Mag. 88, 1723. (2008).

    Article  Google Scholar 

  24. M.J. Kramer, M.I. Mendelev, and M. Asta, Philos. Mag. 94, 1876. (2014).

    Article  Google Scholar 

  25. M.J. Mehl, D. Hicks, C. Toher, O. Levy, R.M. Hanson, G. Hart, and S. Curtarolo, Comput. Mater. Sci. 136, S1. (2017).

    Article  Google Scholar 

  26. S.H. Zhou, and R.E. Napolitano, Phys. Rev. B. 78, 184111. (2008).

    Article  Google Scholar 

  27. X.W. Fang, C.Z. Wang, Y.X. Yao, Z.J. Ding, and K.M. Ho, J. Phys. Condens. Matter. 23, 235104. (2011).

    Article  Google Scholar 

  28. M.I. Mendelev, Y. Sun, F. Zhang, C.Z. Wang, and K.M. Ho, J. Chem. Phys. 151, 214502. (2019).

    Article  Google Scholar 

  29. S. Plimpton, J. Comput. Phys. 117, 1. (1995).

    Article  Google Scholar 

  30. M.I. Mendelev, “2021--Mendelev-M-Al-Sm”, (NIST Interatomic Potentials Repository, 2021), https://www.ctcms.nist.gov/potentials/entry/2021-Mendelev-M-Al-Sm/.

  31. P.J. Steinhardt, D.R. Nelson, and M. Ronchetti, Phys. Rev. B. 28, 784. (1983).

    Article  Google Scholar 

  32. P.R. ten Wolde, M.J. Ruiz-Montero, and D. Frenkel, Phys. Rev. Lett. 75, 2714. (1995).

    Article  Google Scholar 

  33. P.R. ten Wolde, M.J. Ruiz-Montero, and D. Frenkel, J. Chem. Phys. 104, 9932. (1996).

    Article  Google Scholar 

  34. S. Auer, and D. Frenkel, J. Chem. Phys. 120, 3015. (2004).

    Article  Google Scholar 

  35. J.Q. Broughton, G.H. Gilmer, and K.A. Jackson, Phys. Rev. Lett. 49, 1496. (1982).

    Article  Google Scholar 

  36. Y. Ashkenazy, and R.S. Averback, Acta Mater. 58, 524. (2010).

    Article  Google Scholar 

  37. M. Asta, C. Beckermann, A. Karma, W. Kurz, R. Napolitano, M. Plapp, G. Purdy, M. Rappaz, and R. Trivedi, Acta Mater. 57, 941. (2009).

    Article  Google Scholar 

  38. H.A. Wilson, Philos. Mag. 50, 238. (1900).

    Article  Google Scholar 

  39. J. Frenkel, and A. Joffe, Phys. Rev. 39, 530. (1932).

    Article  Google Scholar 

  40. M.I. Mendelev, Model. Simul. Mater. Sci. Eng. 20, 045014. (2012).

    Article  Google Scholar 

  41. J.R. Espinosa, C. Vega, and C. Valeriani, J. Chem. Phys. 144, 034501. (2016).

    Article  Google Scholar 

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Acknowledgements

The authors utilized the results of ab initio calculations obtained by Prof. K.M. Ho’s group (Iowa State University). This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science, and Engineering Division. The research was performed at Ames Laboratory, which is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358. H.S. acknowledged the High-Performance Computing resources provided by the Los Alamos National Laboratory (LANL) Institutional Computing Program; LANL is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy (Contract No. 89233218NCA000001).

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Authors and Affiliations

  1. Physics and Chemistry of Materials, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    H. Song

  2. Division of Materials Sciences and Engineering, Ames Laboratory, Ames, IA, 50011, USA

    M. I. Mendelev

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  1. H. Song
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Correspondence to H. Song or M. I. Mendelev.

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Song, H., Mendelev, M.I. Molecular Dynamics Study of Mechanism of Solid–Liquid Interface Migration and Defect Formation in Al3Sm Alloy. JOM 73, 2312–2319 (2021). https://doi.org/10.1007/s11837-021-04733-8

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  • DOI: https://doi.org/10.1007/s11837-021-04733-8

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