Measuring kinetic coefficients by molecular dynamics simulation of zone melting

F. Celestini (1) , J. M. Debierre (1)

1 L2MP - Laboratoire matériaux et microélectronique de Provence

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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

F. Celestini, J. M. Debierre. Measuring kinetic coefficients by molecular dynamics simulation of zone melting. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2002, pp.041605. ⟨hal-00134547⟩