Abstract Swift Heavy ion (SHI) irradiation is a powerful technique for the modification of various properties of a material. Here, CdS nanocrystals have been prepared by a chemical method and subsequently irradiated by 120 MeV Ni10+ heavy ions at IUAC, New Delhi. X-ray diffraction (XRD) analysis has been performed to study the change in structural properties before and after the irradiation. Rietveld refinement confirms the transformation of CdS nanocrystals from cubic to hexagonal phase after SHI irradiation. Further, the output information of the Rietveld refinement has been used in the Quantum espresso code as an input parameter to study the change in the elastic constants due to the SHI irradiation by first principles method. Now, using those elastic constant values, microstructural parameters of CdS nanocrystals has been obtained from the XRD peak broadening of the pristine and SHI irradiated samples.

中文翻译：

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SHI 辐照 CdS 纳米晶体的微观结构分析——利用第一性原理方法

摘要 迅捷重离子 (SHI) 辐照是一种用于改变材料各种性质的强大技术。在这里，CdS 纳米晶体已通过化学方法制备，随后在新德里 IUAC 用 120 MeV Ni10+ 重离子照射。已进行 X 射线衍射 (XRD) 分析以研究辐照前后结构性质的变化。Rietveld 精修证实了 SHI 照射后 CdS 纳米晶体从立方相转变为六方相。此外，Rietveld 细化的输出信息已在 Quantum 浓缩咖啡代码中用作输入参数，以通过第一原理方法研究由于 SHI 照射引起的弹性常数变化。现在，使用这些弹性常数值，