Evaluating kinetic properties of Mg-based alloy melts via deep learning potential driven molecular dynamics simulations

doi:10.1016/j.jmst.2025.02.053

Abstract

Abstract: The kinetic properties of Mg alloy melts are crucial for determining the forming quality of castings, as they directly affect crystal nucleation and dendritic growth. However, accurately assessing the kinetic properties of molten Mg alloys remains challenging due to the difficulties in experimentally characterizing the high-temperature melts. Herein, we propose that molecular dynamics (MD) simulations driven by deep learning based interatomic potentials (DPs), referred to as DPMD, are a promising strategy to tackle this challenge. We develop MgAl-DP, MgSi-DP, MgCa-DP, and MgZn-DP to assess the kinetic properties of Mg-Al, Mg-Si, Mg-Ca, and Mg-Zn alloy melts. The reliability of our DPs is rigorously evaluated by comparing the DPMD results with those from ab initio MD (AIMD) simulations, as well as available experimental results. Our theoretically evaluated viscosity of Mg-Al melts shows excellent agreement with experimental results over a wide temperature range. Additionally, we found that the solute elements Ca and Zn exhibit sluggish kinetics in the studied melts, which supporting the promising glass-forming ability of the Mg-Zn-Ca alloy system. The computational efficiency of DPMD simulations is several orders of magnitude higher than that of AIMD simulations, while maintaining ab initio-level accuracy. This makes DPMD a highly feasible protocol for building a comprehensive and reliable database of kinetic properties of Mg alloy melts.

Key words: Magnesium alloys, Alloy melts, Melt kinetics, Molecular dynamics simulations, Deep learning potentials

Jiang You, Cheng Wang, Hong Ju, Shao-Yang Hu, Yong-Zhen Wang, Hui-Yuan Wang. Evaluating kinetic properties of Mg-based alloy melts via deep learning potential driven molecular dynamics simulations[J]. J. Mater. Sci. Technol., 2025, 238: 24-35.

References

[1] J. You, C. Wang, S. Shang, Y. Gao, H. Ju, H. Ning, Y. Wang, H.Y. Wang, Z.K.Liu J. Magnes. Alloy., 11(2023), 2006-2017
[2] S. Liu, C. Wang, H. Ning, Z.Y. Meng, K. Guan, H.Y.Wang J. Magnes. Alloy., 12(2024), 2863-2873
[3] W. Zhang, Z. Shen, H. Pan, T. Wang, T. Fu, D. Xie, A. Tang, C. Teng, L. Wu, G. Qin J.Mater. Sci. Technol., 216(2025), 38-51
[4] D.J.F.W. Kurz Fundamentals of solidification, Third Edit Trans Tech Publications Ltd., Switzerland (1992)
[5] J. You, C. Wang, D. Qiu, S.Y. Chen, Z.T. Liu, H.Y.Wang J. Mater. Sci. Technol., 185(2024), 155-164
[6] Q. Luo, Y. Guo, B. Liu, Y. Feng, J. Zhang, Q. Li, K. Chou J.Mater. Sci. Technol., 44(2020), 171-190
[7] Y. Pang, D. Sun, Q. Gu, K.C. Chou, X. Wang, Q. Li Cryst.Growth. Des., 16(2016), 2404-2415
[8] Y. Fu, H. Li, K. Tang, S. Yang, Y. Shi, B. Liu, Q. Luo, L. Zhang, Q. Li, F. Pan J.Mater. Sci. Technol., 183(2024), 72-88
[9] Y.S. Wei, C. Wang, J. You, D. Qiu, Y. Gao, H. Xu, J. Xu, H.Y.Wang S J. Mater. Sci. Technol., 187(2024), 230-239
[10] J.J. Hoyt, M. Asta, B. Sadigh Phys.Rev. Lett., 85(2000), 594-597
[11] Y. Du, Y.A. Chang, B. Huang, W. Gong, Z. Jin, H. Xu, Z. Yuan, Y. Liu, Y. He, F.Y.Xie Mater. Sci. Eng. A., 363(2003), 140-151
[12] L. Zhang, Y. Du, I. Steinbach, Q. Chen, B. Huang Acta Mater., 58 (2010), 3664-3675
[13] M. Engelhardt, A. Meyer, F. Yang, G.G. Simeoni, F. Kargl Forum Fam Plan West Hemisph, 367(2016), 157-166
[14] B. Zhang, A. Griesche, A. Meyer Phys.Rev. Lett., 104(2010), 2-5
[15] J. Wilden, F. Yang, D. Holland-Moritz, S. Szabó, W. Lohstroh, B. Bochtler, R. Busch, A. Meyer Appl. Phys. Lett., 117 (2020), Article 013702
[16] W.Y. Wang, J.J. Han, H.Z. Fang, J. Wang, Y.F. Liang, S.L. Shang, Y. Wang, X.J. Liu, L.J. Kecskes, S.N. Mathaudhu, X. Hui, Z.K.Liu Acta Mater., 97(2015), 75-85
[17] E. Sondermann, N. Jakse, K. Binder, A. Mielke, D. Heuskin, F. Kargl, A. Meyer Phys.Rev. B., 99(2019), 1-7
[18] X. He, Y. Zhu, A. Epstein, Y. Mo Npj Comput. Mater., 4(2018), 18
[19] Y.Q. Cheng, E. Ma, H.W. Sheng Phys. Rev. Lett., 102 (2009), Article 245501
[20] V.L. Deringer, M.A. Caro, G. Csányi Adv.Mater., 31(2019), 1-16
[21] Y. Mishin Acta Mater., 214 (2021), Article 116980
[22] G. Kresse J.Furthmüller, Comput. Mater. Sci., 6(1996), 15-50
[23] P.E.Blöchl Phys. Rev. B., 50(1994), 17953-17979
[24] M. Ernzerhof, G.E.Scuseria J. Chem. Phys., 110(1999), 5029-5036
[25] H. Wang, L. Zhang, J. Han, W. E Comput.Phys. Commun, 228(2018), 178-184
[26] L. Zhang, J. Han, H. Wang, R. Car, E. Weinan Phys. Rev. Lett., 120 (2018), Article 143001
[27] F.Z. Dai, B. Wen, Y. Sun, H. Xiang, Y. Zhou J.Mater. Sci. Technol., 43(2020), 168-174
[28] F.Z. Dai, Y. Sun, B. Wen, H. Xiang, Y. Zhou J.Mater. Sci. Technol., 72(2021), 8-15
[29] F.Z. Dai, B. Wen, Y. Sun, Y. Ren, H. Xiang, Y. Zhou J.Mater. Sci. Technol., 123(2022), 26-33
[30] F. Wang, H.H. Wu, L. Dong, G. Pan, X. Zhou, S. Wang, R. Guo, G. Wu, J. Gao, F.Z. Dai, X. Mao J. Mater. Sci. Technol., 165 (2023), 49-65
[31] A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier, P.J. in ’t Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, R. Shan, M.J. Stevens, J. Tranchida, C. Trott, S.J. Plimpton Comput. Phys. Commun., 271 (2022), Article 108171
[32] L. Tang, Z.J. Yang, T.Q. Wen, K.M. Ho, M.J. Kramer, C.Z. Wang Acta Mater., 204 (2021), Article 116513
[33] Y.Q. Cheng, E. Ma Prog.Mater. Sci., 56(2011), 379-473
[34] S. Tahara, H. Fujii, Y. Yokota, Y. Kawakita, S. Kohara, S. Takeda Phys. B-Condens. Matter. (2006), 219-221
[35] E. Bühler, P. Lamparter, S. Steeb, Z. Naturforsch A: Phys. Sci, 42(1987), 507-510
[36] Y. You, D. Zhang, F. Wu, X. Cao, Y. Sun, Z.Z. Zhu, S. Wu Npj Comput. Mater., 10(2024), 1-9
[37] B. Li, K. Lou, W. Kob, S. Granick Nature, 587(2020), 225-229
[38] C. Wang, S.L. Shang, J. You, B. Bocklund, Y. Wang, H.Y. Wang, Z.K.Liu Metall. Mater. Trans. A-Phys.Metall. Mater. Sci., 52(2021), 2501-2511
[39] Y.F. Zhao, D.Y. Lin, X.H. Chen, Z.K. Liu, X.D.Hui Acta Mater., 67(2014), 266-277
[40] Y. Cheng, H. Wang, S. Wang, X. Gao, Q. Li, J. Fang, H. Song, W. Chu, G. Zhang, H. Song, H. Liu AIP Adv., 11 (2021), Article 015043
[41] F. Lihl, E. Nachtigall, A. Schwaiger Int. J. Mater. Res., 59(1968), 213-219
[42] C. Chen, S.P.Ong Nat. Comput. Sci., 2(2022), 718-728
[43] B. Deng, P. Zhong, K.J. Jun, J. Riebesell, K. Han, C.J. Bartel, G. Ceder Nat.Mach. Intell., 5(2023), 1031-1041
[44] D. Zhang, H. Bi, F.Z. Dai, W. Jiang, X. Liu, L. Zhang, H. Wang Npj Comput. Mater., 10(2024), 1-8
[45] H. Yang, C. Hu, Y. Zhou, X. Liu, Y. Shi, J. Li, G. Li, Z. Chen, S. Chen, C. Zeni, M. Horton, R. Pinsler, A. Fowler, D. Zügner, T. Xie, J. Smith, L. Sun, Q. Wang, L. Kong, C. Liu, H. Hao, Z. Lu, 2024, arXiv:2405.04967.
[46] Y. Park, J. Kim, S. Hwang, S. Han J.Chem. Theory Comput., 20(2024), 4857-4868