题  目: Solid-liquid interface between equilibrium immiscible Ta and Cu examined by molecular dynamics simulations

报告人: 杨贵钦

时  间:  2013年 6月15日 09:00 开始

地  点：B314

摘  要:

The atomic level characterization of the chemically heterogeneous interface between solid Ta and liquid Cu at 1350 K (just above the melting point of Cu) is examined by using an angular-dependent potential and molecular dynamics simulation method. The Ta-Cu solid-liquid interfaces for three different orientations (100), (110) and (111) were characterized by computing the density, local order parameter, potential energy, surface stress and diffusion coefficient as well as 2-D Fourier analysis of lateral layers parallel to the interfacial plane. It is found that the Ta (110)-Cu interface is faceted, while the (100) interface exhibits significant prefreezing in interfacial region in contrast with the surface-alloying seen in the (111) interface.

Fig. 1 Illustration of the constructed solid-liquid interface model between Cu and (a) Ta(100), (b) Ta(110), and (c) Ta(111). A snapshot of the whole interface model is shown in (a), while only part of the interfacial region is displayed in (b) and (c). The green balls represent Cu atoms, while the red ones are Ta.