(1. State Key Laboratory of Advanced Special Steel, Shanghai 200072, China 2. Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai 200072, China 3. School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China)
Abstract:The NVE ensemble molecular dynamics (MD) simulation was applied to analyze the microstructure of the equilibrium solid-liquid interface of HCP-Mg in three low-index orientations. The analysis is within the framework of “layering and in-plane ordering” and the key is the technique of atom identification. Based on the fully validation of selected atom interaction potential, a great deal of equilibrium solid-liquid interface configurations was obtained for subsequent analysis and the following conclusions from it were reached. All order parameters show hyperbolic tangent profiles decaying from bulk solid to liquid. The interfacial width from[aq6]is 0.1-0.2 nm larger than those of the corresponding[ξ.]The interfacial width in [0001] orientation is larger than those in other [[1210]] and [[1100]] orientations, which represents the anisotropy of structure coinciding with the anisotropy of interfacial thermodynamics. The fluctuation amplitude is as large as 5%-10% of the corresponding interface width. In addition, the width in frame of layering is truly larger than that in frame of in-plane ordering, which was observed in the HRTEM of heterogeneous interface.
收稿日期: 2016-06-07
出版日期: 2017-03-01
引用本文:
肖钧江,,吕琳琳,,蒋烨炜,,罗 洁,,吴永全,. HCP-Mg平衡固液界面的微观结构[J]. 钢铁, 2017, 52(2): 78-84.
XIAO Jun-jiang,,,Lü Lin-lin,,,JIANG Ye-wei,,,LUO Jie,,,WU Yong-quan,,. Microstructure of equilibrium solid-liquid interface of HCP-Mg. Iron and Steel, 2017, 52(2): 78-84.
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Turnbull, D. Formation of Crystal Nuclei in Liquid Metals[J]. Journal of Applied Physics, 1950, 21(10): 1022-1028.2. Guggenheim, EA. The thermodynamics of interfaces in systems of several components[J]. Transactions of the Faraday Society, 1940, 35(0): 397-412.3. Hoyt, JJ, M Asta, and A Karma. Method for computing the anisotropy of the solid-liquid interfacial free energy[J]. Physical Review Letters, 2001, 86(24): 5530-5533.4. Hoyt, JJ, M Asta and A Karma. Atomistic and continuum modeling of dendritic solidification[J]. Materials Science and Engineering: R: Reports, 2003, 41(6): 121-163.5. Buta D, M Asta, and JJ Hoyt. Atomistic simulation study of the structure and dynamics of a faceted crystal-melt interface[J]. Physical Review E, 2008, 78(3): 2365-2389.6. Kaplan WD. Structural order in liquids induced by interfaces with crystals[J]. Annual Review of Materials Research, 2006, 36(1): 1-48.7. Laird BB and ADJ Haymet. The crystal/liquid interface: structure and properties from computer simulation[J]. Chemical Reviews, 1992, 92(8): 1819-1837.8. Kauffmann Y. Quantitative analysis of layering and in-plane structural ordering at an alumina-aluminum solid-liquid interface[J]. Acta Materialia, 2011, 59(11): 4378-4386.9. Oh SH. Ordered liquid aluminum at the interface with sapphire[J]. Science, 2005, 310(5748): 661-663.10. Sun DY. Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg[J]. Physical Review B, 2006, 73(2): 024116-024116.11. Gao YF. Molecular dynamics simulations of the crystal–melt interface mobility in HCP Mg and BCC Fe[J]. Journal of Crystal Growth, 2010, 312(21): 3238-3242.12. Xia ZG. Molecular dynamics calculations of the crystal-melt interfacial mobility for hexagonal close-packed Mg[J]. Physical Review B, 2007, 75(1): 012103-012103.13. Steinhardt PJ, DR Nelson, and M Ronchetti. Bond-orientational order in liquids and glasses[J]. Physical Review B, 1983, 28(2): 784-805.14. Plimpton S. Fast parallel algorithms for short-range molecular dynamics[J]. Journal of Computational Physics, 1995, 117(1): 1-19.15. Liu XY. EAM potential for magnesium from quantum mechanical forces[J]. Modelling & Simulation in Materials Science & Engineering, 1996, 4(3): 293-303.16. Hoover WG, SG Gray, and KW Johnson. Thermodynamic Properties of the Fluid and Solid Phases for Inverse Power Potentials[J]. Journal of Chemical Physics, 1971, 55(3): 1128-1136.17. Lechner, W and C Dellago. Accurate Determination of Crystal Structures Based on Averaged Local Bond Order Parameters[J]. Journal of Chemical Physics, 2008, 129(11): 114707-114707.18. Waseda Y, K Yokoyama, and K Suzuki. The Structure of Liquid Alkaline Earth Metals[J]. Philosophical Magazine, 1974, 30(5): 1195-1198.19. Li R, Y Wu, and J Xiao. The Nucleation Process and The Roles of Structure and Density Fluctuations in Supercooled Liquid Fe[J]. Journal of Chemical Physics, 2014, 140(3): 646-654.20. Erdemir D, AY Lee, and AS Myerson. Nucleation of Crystals from Solution: Classical and Two-Step Models[J]. Accounts of Chemical Research, 2009, 42(5): 621-629.21. Mendelev MI. Molecular Dynamics Study of Solid–liquid Interface Migration in FCC Metals[J]. Modelling and Simulation in Materials Science and Engineering, 2010, 18(7): 1825-1830.22. Sorkin V, E Polturak, and J Adler. Molecular Dynamics Study of Melting of the BCC Metal Vanadium. II. Thermodynamic Melting[J]. Physical Review B, 2003, 68(17): 174103-174103.23. Becker CA. Atomistic simulations of crystal-melt interfaces in a model binary alloy: Interfacial free energies, adsorption coefficients, and excess entropy[J]. Physical Review B, 2009, 79(5): 457-457.