本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
随着锂化合物阴离子表面电荷密度的增加，其对膨胀的抑制效果依次增强。
The inhibiting affectivity on ASR expansion increases obviously with the surface charge density of lithium compound.
计算机模拟结果显示了空心圆管内部、外部及端点表面处的离子流密度分布和注入剂量分布存在很大差异。
Our results indicate that there exist the differences of ion flux and dose among the inner, outer surfaces and the end surface of the bore.
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