Abstract In order to clarify defect nucleation in the vicinity of a pre-existing intrinsic I1 stacking fault (SF) in magnesium (Mg), we carried out molecular dynamics (MD) simulations containing an I1 SF under several applied shear stresses, using a modified embedded atom method (MEAM) potential. Depending on stress states, different types of defects were generated from the I1 SF. Under shear stress on 0001 basal plane along 1 1 2 ¯ 0 direction, 1 1 2 ¯ 1 twin was formed from the side ends of the I1 SF. On the other hand, in the case of higher resolved shear stress (RSS) for c+a pyramidal slips, c+a partial dislocations were generated with SFs on the first-pyramidal planes as well as the second-pyramidal planes. The dissociation reactions of the dislocations at the side ends of the I1 SF were energetically evaluated, and it was implied that nucleation of the c+a dislocations on the first-pyramidal planes is more favorable than on the second-pyramidal planes. These results suggest that I1 SFs are attractive defects for nucleation of c+a dislocations.

中文翻译：

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通过分子动力学模拟镁中预先存在的固有 I1 层错的缺陷成核

摘要 为了阐明镁 (Mg) 中预先存在的本征 I1 堆垛层错 (SF) 附近的缺陷成核，我们进行了包含 I1 SF 在几种外加剪切应力下的分子动力学 (MD) 模拟，使用改进的嵌入原子方法 (MEAM) 潜力。根据应力状态，I1 SF 会产生不同类型的缺陷。在 0001 基面上沿 1 1 2 × 0 方向的剪应力作用下，I1 SF 的侧端形成 1 1 2 × 1 孪晶。另一方面，在 c+a 锥体滑移的更高分辨剪应力 (RSS) 的情况下，c+a 部分位错在第一锥面和第二锥面上产生 SF。对 I1 SF 侧端位错的解离反应进行了能量评估，这意味着第一锥面上的 c+a 位错的成核比第二锥面上更有利。这些结果表明 I1 SFs 是 c+a 位错成核的有吸引力的缺陷。