caa a22 4500 605513422 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-015-2569-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2569-5 Anisotropy and roughness of the solid-liquid interface of BCC Fe [Elektronische Daten] [Yongli Sun, Yongquan Wu, Xiuming Lu, Rong Li, Junjiang Xiao] Melting point T m and kinetic coefficient μ (a proportional constant between the interfacial velocity ν and undercooling ΔT), along with the structural roughness of the solid-liquid interface for body centered cubic (BCC) Fe were calculated by molecular dynamics (MD) simulation. All simulations applied the Sutton-Chen potential, and adopted average bond orientational order (ABOO) parameters together with Voronoi polyhedron method to characterize atomic structure and calculate atomic volume. Anisotropy of T m was found through about 20~40K decreasing from [100] to [110] and continuously to [111]. Anisotropy of μ with three low index orientations was found as: μ s,[100] > > μ s,[110] > μ s,[111] for solidifying process and μ m,[100] > > μ m,[111] > μ m,[110] for melting process. Slight asymmetry between melting and solidifying was discovered from that the ratios of μ m/μ s are all slightly larger than 1. To explain these, interfacial roughness R int and area ratio S/S 0 (ratio of realistic interfacial area S and the ideal flat cross-sectional area S 0) were defined to verify the anisotropy of interfacial roughness under different supercoolings/superheatings. The results indicated interfacial roughness anisotropies were approximately [100] > [111] > [110]; the interface in melting process is rougher than that in solidifying process; asymmetry of interfacial roughness was larger when temperature deviation ΔT was larger. Anisotropy and asymmetry of interfacial roughness fitted the case of kinetic coefficient μ very well, which could give some explanations to the anisotropies of T m and μ. Springer-Verlag Berlin Heidelberg, 2015 Anisotropy nationallicence Interfacial roughness nationallicence Kinetic coefficient nationallicence Molecular dynamics simulation nationallicence Solid-liquid interface nationallicence Sun Yongli Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut Wu Yongquan Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut Lu Xiuming Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut Li Rong Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut Xiao Junjiang Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-015-2569-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2569-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sun Yongli Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut NATIONALLICENCE 700 1- Wu Yongquan Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut NATIONALLICENCE 700 1- Lu Xiuming Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut NATIONALLICENCE 700 1- Li Rong Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut NATIONALLICENCE 700 1- Xiao Junjiang Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-11 1610-2940 21:2<1 2015 21 894