Abstract
MgAl2O4 spinel particles exist inevitably in Al-Mg alloy melts and may act as potential substrates for heterogeneous nucleation of solid aluminum during solidification processing. In this paper, we investigated systematically the atomic ordering of liquid Al adjacent to liquid-Al/MgAl2O4{1 1 1} interfaces using an ab initio molecular dynamics simulation technique. Our simulations revealed that the interaction between the liquid metal and the spinel surface results in the formation of an ordered metal layer that terminates the substrate. This new terminating layer is positively charged, chemically bonded to the substrate, topologically rough, and structurally coupled with the metal sublayers beneath the outmost oxygen layer. The present results may shed new light on the role of spinel particles in Al-Mg alloys and on heterogeneous nucleation processes in general.
Similar content being viewed by others
References
H.-T. Li, Y. Wang and Z. Fan: Acta Mater. 2012, vol. 60, pp. 1528-1537.
K. Kim: Surf. Interface Anal. 2015, vol. 47, pp. 429-438.
L. Cao, G. C. Wang, Y. Zhao, S. Sridhar and H. Lei: Metal. Mater. Trans. B 2019, vol. 50B, pp. 2502-2507.
L. Wang, W. Q. Lu, Q. D. Hu, M. X. Xia, Y. Wang and J. Q. Li: Acta Mater. 2017, vol. 139, pp. 75-85.
Y.J. Zhang, S.H. Wang, E. Lordan, Y. Wang, and Z. Fan: J. Alloys Compds. vol. 785, pp. 1015–22.
Z. Fan: Proceedings of the 11th International Conference on Magnesium Alloys and Their Applications, 24–27 July 2018, ed. Z. Fan and C. Mendis, Beaumont Estate, Old Windsor, UK, 2018, pp. 7–17.
H. Men and Z. Fan: Metall. Mater. Trans. A 2018, vol. 49A, pp. 2766-2777.
C. M. Fang, H. Men and Z. Fan: Metall. Mater. Trans. A 2018, vol. 49A, pp. 6231-42.
Z. Fan: Metal. Mater. Trans. A, 2013, vol. 44A, pp. 1409-1418.
K. E. Sickafus, J. W. Wills and N. W. Grimes: J. Am. Ceram. Soc. 1999, vol. 82, pp. 3279-3292.
C. M. Fang, S. C. Parker and G. de With: J. Am. Ceramic Soc. 2000, vol. 83, pp. 2082-2084.
M. J. Davies, S. C. Parker and G. W. Watson: J. Mater. Chem. 1994, vol. 4, pp. 813-816.
C. M. Fang and Z. Fan: Comp. Mater. Sci. 2020, vol. 171, p. 109258.
C. M. Fang and Z. Fan: Philos. Mag. Lett. 2020, vol. 100, pp.235-244
G. Singh, Y. Yu, F. Ernst and R. Raj: Acta Mater. 2007, vol. 55, pp. 3049-3057.
P. Shen, H. Fuji, T. Matsumoto and K. Nogi: Acta Mater. 2004, vol. 52, pp. 887-98.
A. Hashibon, J. Adler, M. W. Finnis and W. D. Kaplan: Comp. Mater. Sci. 2002, vol. 24, pp. 443-452.
W. D. Kaplan and Y. Kauffman: Annu. Rev. Mater. Res. 2006, vol. 36, pp. 1-48.
H. Men and Z. Fan: Comp. Mater. Sci. 2014, vol. 85, pp. 1-7.
B. Jiang, H. Men and Z. Fan: Comp. Mater. Sci. 2018, vol. 153, pp. 73-81.
R. Scheinfest, S. Kostlmeier, F. Ernst, C. Elsasser, T. Wagner and M. W. Finnis: Philos. Mag. A 2001, vol. 81A, pp. 927-955.
J. S. Wang, A. P. Horsfield, U. Schwingenschlögl and P. D. Lee: Phys. Rev. B 2010, vol. 82B, p. 144203.
D. Wearing, A. P. Horsfielf, W. W. Xu, and P. D. Lee: J. Alloys and Compounds 2016, vol. 664, pp. 460-468.
Y. Kauffmann, S. H. Oh, C. T. Koch, A. Hashibon, C. Scheu, M. Rühle and W. D. Kaplan: Acta Mater. 2011, vol. 59, pp. 4378-4386.
S. D. Ma, A. J. Brown, R. Yan, R.L. Davidchack, P. B. Howes, C. Nicklin, Q. J. Zhai, T. Jing and H. B. Dong: Commun. Chem. 2019, vol. 2, p. 1.
C. M. Fang and Z. Fan: Metall. Mater. Transaction A 2020, vol. 51, pp. 788-797.
J.W. Arblaster: Selected values of the crystallographic properties of the elements, ASM International, Materials Park, Ohio, 2018, pp. 124-132.
G. Fiquet, P. Richet and G. Montagnac: Phys. Chem. Miner. 1999, vol. 27, pp. 103-111.
G. Kresse and J. Hafner: Phys. Rev. B 1994, vol. 49B, pp. 14251-14269.
P. E. Blöchl: Phys. Rev. B 1994, vol. 50B, pp. 17953-17978.
J. P. Perdew and K. Burke, M. Ernzerhof: Phys. Rev. Lett. 1996, vol. 77, pp. 3865-3868.
H. J. Monkhorst and J. D. Pack: Phys. Rev. B 1976, vol. 13B, pp. 5188-5192.
D. G. Sangiovanni, G. K. Gueorguiev and A. Kakanakova-Georgieva, Phys. Chem. Chem. Phys. 2018, vol. 20, pp. 17751-17761.
R. F. W. Bader: J. Phys. Chem. A 1998, vol. 102A, pp. 7314-7323.
G. Henkelman, A. Arnaldsson and H. Jónsson: Comp. Mater. Sci. 2006, vol. 36, pp. 354-360.
I. D. Brown: Chem. Rev. 2009, vol. 109, pp. 6858–6919.
A. Takeuchi and A. Inoue: Mater. Trans. 2005, vol. 46, pp. 2817-2829.
A. Cibula: J. Inst. Met. 1951, vol. 80, pp. 1-16.
A. L. Greer, A. M. Bunn, A. Tronche, P.V. Evans and D. J. Bristo: Acta Mater. 2000, vol. 48, pp. 2823-2835.
Z. Fan, Y. Wang, Y. Zhang, T. Qin, X. R. Zhou, G. E. Thompson and T. Hashimoto: Acta Mater. 2015, vol. 84, pp. 292-304.
K.F. Kelton and A.L. Greer: Nucleation in Condensed Matter: Applications in Materials and Biology, Pergamon Materials Series, Elsevier Ltd. Oxford/Amsterdam, 2010, pp. 181–204, 473–78.
Acknowledgments
Financial support from EPSRC (UK) under grant number EP/N007638/1 is gratefully acknowledged.
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Manuscript submitted February 26, 2020.
Electronic supplementary material
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Fang, C.M., Fan, Z. Atomic Ordering at the Liquid-Al/MgAl2O4 Interfaces from Ab Initio Molecular Dynamics Simulations. Metall Mater Trans A 51, 6318–6326 (2020). https://doi.org/10.1007/s11661-020-05994-9
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11661-020-05994-9