A single point defect diffusion near a Cu (100) surface

作者：Wang Changqing^*; Tang Chunjuan; Su Jianfeng; Zhang Yongsheng; Sun Qiang; Jia Yu

来源：Solid State Sciences, 2011, 13(11): 1989-1993.

DOI：10.1016/j.solidstatesciences.2011.08.030

• EAM potential
• Molecular dynamics
• Diffusion
• Vacancy
• Interstitial
• Migration

As part of our investigations on the disordering of metal surfaces, we report the results of our calculations of the energetics of formation and migration of a single point defect (vacancy and interstitial) in the Cu (100) surface using molecular dynamics method. We used the embedded-atom method to describe inter-atomic interactions. Defect formation and migration energies have been calculated at the surface as well as in the near-surface region. Vacancy and interstitial formation and migration energies converge to bulk values already at a few layers below the surface. We find that the surface vacancy and interstitial formation and migration energies are all lower than their bulk values. For the inter-layer migration, a point defect in each of the first six layers is favorable to migrate into the corresponding upper layer, especially for the first three layers.

• 单位
  洛阳理工学院; 郑州大学