We present a classical molecular-dynamics study of the collective dynamical properties of the coexisting liquid phase at equilibrium body-centered cubic (BCC) Fe crystal–melt interfaces. For the three interfacial orientations (100), (110), and (111), the collective dynamics are characterized through the calculation of the intermediate scattering functions, dynamical structure factors, and density relaxation times in a sequential local region of interest. An anisotropic speedup of the collective dynamics in all three BCC crystal–melt interfacial orientations is observed. This trend differs significantly from the previously observed slowing down of the local collective dynamics at the liquid–vapor interface [del Rio and González, Acta Mater. 198, 281 (2020)]. Examining the interfacial density relaxation times, we revisit the validity of the recently developed time-dependent Ginzburg–Landau theory for the solidification crystal–melt interface kinetic coefficients, resulting in excellent agreement with both the magnitude and the kinetic anisotropy of the crystal–melt interface kinetic coefficients measured from the non-equilibrium molecular-dynamics simulations.
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28 August 2022
Research Article|
August 29 2022
Local collective dynamics at equilibrium BCC crystal–melt interfaces
Special Collection:
Fluids Meet Solids
Xin Zhang;
Xin Zhang
(Data curation, Formal analysis, Methodology, Writing – original draft)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
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Wenliang Lu;
Wenliang Lu
(Data curation, Formal analysis, Methodology)
2
School of Science, Changzhou Institute of Technology
, Changzhou, Jiangsu 213032, China
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Zun Liang;
Zun Liang
(Data curation, Formal analysis, Methodology)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
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Yashen Wang;
Yashen Wang
(Data curation, Formal analysis, Methodology)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
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Songtai Lv;
Songtai Lv
(Data curation, Formal analysis, Methodology)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
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Hongtao Liang;
Hongtao Liang
(Data curation, Formal analysis, Methodology, Software)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
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Brian B. Laird
;
Brian B. Laird
(Project administration, Writing – review & editing)
3
Department of Chemistry, University of Kansas
, Lawrence, Kansas 66045, USA
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Yang Yang
Yang Yang
a)
(Conceptualization, Project administration, Resources, Writing – original draft)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
4
Chongqing Institute of East China Normal University
, Chongqing 401120, China
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Xin Zhang
1
Wenliang Lu
2
Zun Liang
1
Yashen Wang
1
Songtai Lv
1
Hongtao Liang
1
Brian B. Laird
3
Yang Yang
1,4,a)
1
State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University
, Shanghai 200241, China
2
School of Science, Changzhou Institute of Technology
, Changzhou, Jiangsu 213032, China
3
Department of Chemistry, University of Kansas
, Lawrence, Kansas 66045, USA
4
Chongqing Institute of East China Normal University
, Chongqing 401120, China
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on Fluids Meets Solids.
J. Chem. Phys. 157, 084709 (2022)
Article history
Received:
May 31 2022
Accepted:
August 04 2022
Citation
Xin Zhang, Wenliang Lu, Zun Liang, Yashen Wang, Songtai Lv, Hongtao Liang, Brian B. Laird, Yang Yang; Local collective dynamics at equilibrium BCC crystal–melt interfaces. J. Chem. Phys. 28 August 2022; 157 (8): 084709. https://doi.org/10.1063/5.0101348
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