题  目:

Atomistic characterization of the chemically heterogeneous solid-liquid interface

报告人: Yang Guiqin

时  间:  2012年 12月 15日 09:00 开始

地  点：B314

摘  要:

A study of the thermodynamic and microscopic structure of solid-liquid interfaces between chemically disparate materials is vital for a number of technologically relevant and important phenomena, so this report is relevant to such interfaces. This report introduces mainly the details on modeling and simulation process of chemically heterogeneous interface between solid Ta and liquid Cu at 1350 K examined by using molecular dynamics simulation, and some results obtained from other authors working on similar systems.

Three different crystallographic planes of (1 0 0), (1 1 0) and (1 1 1) for the Cu-Ta interfaces were generated following the steps shown in following picture.

Snapshots of the equilibrated Ta - Cu (1 0 0), (1 1 0) and (1 1 1) interfaces at 1350 K from equilibrated NP_xyL_zT MD simulations. The (1 0 0) interface panel exhibits the fortissimo ordering of Cu on static Ta surface, but strong mixing in (1 1 1) interfacial region. By the way, there are two independent interfaces in each cuboid as a result of introducing periodic boundary conditions in our MD simulations.