Dresden 2006 – wissenschaftliches Programm

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MM: Metall- und Materialphysik

MM 9: Interfaces

MM 9.6: Vortrag

Montag, 27. März 2006, 16:00–16:15, IFW D

MD simulations about ordering and dynamics in Zr-crystal Ni_xZr_1−x-melt interfaces — •M. Guerdane and H. Teichler — Institut f. Materialphysik d. Univ. Göttingen, 37077 Göttingen

The contribution reports results from molecular dynamics (MD) simulations about local order and dynamics in binary Ni_xZr_1−x melts in contact with Zr crystalline solid. The crystalline interface induces a local order in the way that the trigonal-prismatic structure elements (tp-elements), inherent to the Ni_xZr_1−x-melt, are attached to the crystalline wall in an ordered way. (110)-crystal interfaces show a marked roughness compared with (100)-interfaces, which can be attributed to a better adaptation of the tp-elements to the (100)- than to the (110)-surface. Atoms in the liquid surface layer have a lower energy than those in the crystal and in the interior of the melt. The ordered arrangement of the tp-elements in the liquid layer near the interface influences the atomic dynamics and seems to dominate the crystallization kinetics in the crystal/liquid couples. (Funded by the DFG, SPP 1120)