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Measuring kinetic coefficients by molecular dynamics simulation of zone melting

F. Celestini·J. M. Debierre
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Abstract

Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton and Gilmer [J. Chem. Phys. {\bf 89}, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical but here again the effect is much more pronounced for the (111) orientation.

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F. Celestini, J. M. Debierre. 2002-01-21. Measuring kinetic coefficients by molecular dynamics simulation of zone melting. https://doi.org/10.1103/physreve.65.041605

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