Abstract

The influence of the segregation energy on the diffusion of second-component atoms in copper is studied by molecular statics and dynamics methods. A number of modified potential is considered. The segregation energy of atoms in a grain boundary is calculated. The number of second-component atoms involved in a diffusion process is found to decrease because of desorption, which leads to a decrease in the grain-boundary diffusion coefficient.

中文翻译：

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铜基体系中晶界偏析对原子在晶界中扩散的影响

摘要

通过分子静态和动力学方法研究了分离能对铜中第二组分原子扩散的影响。考虑了许多改进的潜力。计算晶界中原子的偏析能。由于解吸，发现参与扩散过程的第二组分原子的数量减少，这导致晶界扩散系数降低。