Shear deformation of polycrystalline Al

Continuous shear deformation was applied by displacing the top rigid slab along the x-direction at a strain rate of 1x10¹⁰s^-1. An on-the-fly PBC adjustment scheme was developed to achieve large shear strain by remapping atoms in the deformed simulation cell onto a rectangular parallelepiped cell for every 0.3 increase in strain magnitude.通过沿x方向位移顶部刚性平板，以1×10¹⁰ s⁻¹的应变速率施加连续剪切变形。研究开发了一种实时周期性边界条件（Periodic Boundary Conditions，PBC）调整方案，当应变幅值每增加0.3时，将变形模拟盒中的原子重映射至长方体模拟盒中，以此实现大剪切应变。