Cu/Pd（111）亚单层和单层应力释放机制
Stress release mechanisms for Cu on Pd(111) in the submonolayer and monolayer regimes
摘要：
我们使用两种不同的计算方法研究了Cu在Pd（111）上的应变弛豫机制，即basin-hopping全局优化方法和具有排斥偏置势的能量最小化方法。我们的数值计算结果与实验观察到的逐层生长模式是一致的。然而，我们发现，即使在低覆盖率的Cu层的结构是不完全假晶。相反，Cu吸附物形成fcc和hcp堆叠域，由部分错配位错分开。我们还估计了从理想的外延状态的fcc-hcp域图案的过渡的最小能量路径和能量势垒。
英文摘要：
We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical results are consistent with experimentally observed layer-by-layer growth mode. However, we find that the structure of the Cu layer is not fully pseudomorphic even at low coverages. Instead, the Cu adsorbates forms fcc and hcp stacking domains, separated by partial misfit dislocations. We also estimate the minimum energy path and energy barriers for transitions from the ideal epitaxial state to the fcc-hcp domain pattern.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
