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Insights into the plasticity of Ag3Sn from density functional theory

机译：从密度泛函理论中洞察AG3SN的可塑性

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The intermetallic Ag3Sn is a strengthening phase in both silver amalgams as well as Sn-Ag lead-free solders, but is also a relatively ductile compound. Experimental reports have suggested that the compound can both readily slip via dislocations as well as deform via twinning. To better understand the deformation mechanisms in Ag3Sn, we investigate the energetics of slip via generalized stacking fault (GSF) curves as well as the structure and energetics of the twins using both density functional theory and analytical modeling. Our results suggest that [100] (001) slip, which is equivalent to a (hcp) slip on a prism plane in the hcp structure, is favorable due to a very low antiphase boundary energy. Slip on the (010) plane, which is equivalent to the basal plane in hcp metals, can occur in either the [100] or [001] directions via the formation of four superpartials. Our results further suggest that slip in the 102 direction could occur easily on either the {201} or {211} planes with the former being more likely since it is similar to prism planes in the hcp crystal. The overall values of the GSF curves are quite low, similar to high stacking fault energy metals, resulting in a rather ductile intermetallic. Simulations of the twins in Ag3Sn demonstrate that they are structurally similar to twins in hcp metals with similar energy magnitudes. However, the experimentally observed activation of the {011} and {211} is likely a result of the small shear required to form the twins, and the suppression of other twin types is a likely a result of chemical ordering. Finally, our results point out that twinning is likely a necessary deformation mode to account for a general state of plastic deformation.
机译：金属间组织Ag3SN是银汞甘汞和Sn-Ag无铅焊料中的强化相，但也是相对延性的化合物。实验报告表明该化合物可以通过脱位易于滑动以及通过孪晶变形。为了更好地理解AG3SN中的变形机制，我们通过广义堆叠故障（GSF）曲线以及双胞胎的结构和能量，使用密度泛函理论和分析建模来研究单双的结构和能量。我们的结果表明[100]（001）滑动，其等同于＆ A＆（HCP）在HCP结构中的棱镜平面上滑动，由于抗磷血的边界能量非常低，是有利的。滑动（010）平面，其等同于HCP金属中的基底平面，通过形成四个超级领域的[100]或[001]方向可以发生。我们的结果表明，在＆ 102＆方向可以在{201}或{211}飞机上轻松发生，因为前者更有可能与HCP晶体中的棱镜平面类似。 GSF曲线的总体值非常低，类似于高堆叠故障能量金属，导致相当延展性金属间金属金属。 AG3SN中双胞胎的模拟表明它们在结构上与具有相似能量幅度的HCP金属中的双胞胎。然而，实验观察到的{011}和{211}的激活可能是形成双胞胎所需的小剪切的结果，并且其他双胞胎类型的抑制是一种化学排序的结果。最后，我们的结果指出，Tuinning可能是一个必要的变形模式，以考虑塑性变形的一般状态。

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