Anisotropy and roughness of the solid-liquid interface of BCC Fe
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605513422 | ||
| 003 | CHVBK | ||
| 005 | 20210128100700.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2569-5 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2569-5 | ||
| 245 | 0 | 0 | |a Anisotropy and roughness of the solid-liquid interface of BCC Fe |h [Elektronische Daten] |c [Yongli Sun, Yongquan Wu, Xiuming Lu, Rong Li, Junjiang Xiao] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Anisotropy |2 nationallicence | |
| 690 | 7 | |a Interfacial roughness |2 nationallicence | |
| 690 | 7 | |a Kinetic coefficient |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics simulation |2 nationallicence | |
| 690 | 7 | |a Solid-liquid interface |2 nationallicence | |
| 700 | 1 | |a Sun |D Yongli |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | |
| 700 | 1 | |a Wu |D Yongquan |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | |
| 700 | 1 | |a Lu |D Xiuming |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | |
| 700 | 1 | |a Li |D Rong |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | |
| 700 | 1 | |a Xiao |D Junjiang |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-11 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2569-5 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2569-5 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sun |D Yongli |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Yongquan |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lu |D Xiuming |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Rong |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xiao |D Junjiang |u Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Yanchang Road 149, 200072, Shanghai, Zhabei District, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-11 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||