钐掺杂对过冷液体中面心立方铝形核的影响
Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids
摘要：
采用分子动力学模拟研究了低Sm浓度（xSm）的Al-Sm液相中Sm掺杂对fcc-Al形核的影响。中等过冷度液体中的形核是用最近发展起来的持续胚胎法实现的。系统地计算了700 K时不同Sm含量（xSm=0，1，2，3，5%）的成核率，发现Sm掺杂使成核率降低了25个数量级，掺杂浓度仅为5%。这种效应主要与自由能垒的增加有关，Sm掺杂引起的原子核附着的抑制也有很小的贡献。
英文摘要：
The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moderately undercooled liquid is achieved by the recently developed persistent-embryo method. Systematically computing the nucleation rate with different xSm (xSm=0%, 1%, 2%, 3%, 5%) at 700 K, we found Sm dopant reduces the nucleation rate by up to 25 orders of magnitudes with only 5% doping concentration. This effect is mostly associated with the increase in the free energy barrier with a minor contribution from suppression of the attachment to the nucleus caused by Sm doping.
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