First-Principles Study on the Mechanical Properties of Ni3Sn4-Based Intermetallic Compounds with Ce Doping

Ni3Sn4 intermetallic compound (IMC) is a critical material in modern electronic packaging and soldering technology. Although Ni3Sn4 enhances the strength of solder joints, its brittleness and anisotropy make it prone to crack formation under mechanical stress, such as thermal cycling or vibration. To improve the plasticity of Ni3Sn4 and mitigate its anisotropy, this study employs first-principles calculations to investigate the mechanical properties and electronic structure of the doped compounds Cex Ni3−xSn4 (x = 0, 0.5, 1, 1.5, 2) by adding the rare earth element Ce. The results indicate that the structure Ce0.5 Ni2.5Sn4 has a lower formation enthalpy (Hf) compared to other doped structures, suggesting enhanced stability. It was found that all structures exhibit improved plasticity with Ce doping, while the Ce0.5 Ni2.5Sn4 structure shows relatively minor changes in hardness (H) and elastic modulus, along with the lowest anisotropy value (AU). Analysis of the total density of states (TDOS) and partial density of states (PDOS) reveals that the electronic properties are primarily influenced by the Ni-d and Ce-f orbitals. At the Fermi level, all Cex Ni3−xSn4 (x = 0, 0.5, 1, 1.5, 2) structures exhibit metallic characteristics and distinct electrical conductivity. Notably, the TDOS value at the Fermi level for Ce0.5 Ni2.5Sn4 lies between those of Ni3Sn4 and other doped structures, indicating good metallicity and conductivity, as well as relative stability. Further PDOS analysis suggests that Ce doping enhances the plasticity of Ni3Sn4. This study provides valuable insights for the further application of rare earth elements in electronic packaging materials.