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A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. I.
Ya-Shen Wang1, Xin Zhang1, Zun Liang1
1State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China.
This study predicts solidification kinetic coefficients using molecular dynamics simulations and Ginzburg-Landau theory. It reveals speedups in interfacial liquid dynamics, improving theoretical predictions for crystal growth.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Physics
Background:
- Solidification kinetics are crucial for crystal growth and material properties.
- Accurate prediction of kinetic coefficients at the crystal-melt interface (CMI) is challenging.
- Existing theories often show discrepancies with simulation results.
Purpose of the Study:
- To predict kinetic coefficients of the FCC(100) crystal-melt interface (CMI) for soft spheres.
- To reconcile discrepancies between non-equilibrium molecular dynamics (NEMD) simulations and time-dependent Ginzburg-Landau (TDGL) theory.
- To investigate the role of interfacial liquid dynamics in solidification.
Main Methods:
- Employed non-equilibrium molecular dynamics (NEMD) simulations.
- Utilized time-dependent Ginzburg-Landau (TDGL) theory for solidification kinetics.
- Calculated collective dynamics of the local interfacial liquid phase using a novel algorithm.
Main Results:
- Successfully predicted kinetic coefficients for the FCC(100) CMI.
- Eliminated discrepancies between NEMD simulations and TDGL theory predictions.
- Observed a speedup in two modes of interfacial liquid collective dynamics.
Conclusions:
- The combined simulation and theory approach provides quantitative predictions for solidification kinetics.
- Interfacial liquid dynamics significantly influence the kinetic coefficient.
- The methodology can be extended to study the impact of inter-atomic potentials on solidification.
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