Nano-metal materials have received considerable attention because of their promising performance in wide bandgap semiconductor packaging. In this study, molecular dynamics (MD) simulation was performed to simulate the nano-Cu sintering mechanism and the subsequent mechanical behaviors. Hybrid sintering, comprising nanosphere (NS) and nanoflake (NF), was performed at temperatures from 500 to 650 K. Furthermore, shear and tensile simulations were conducted with constant strain rates on the sintered structure at multiple temperatures. Subsequently, the extracted mechanical properties were correlated with the sintering behavior. The results revealed that the mechanical properties of the nano-Cu sintered structure could be improved by tuning material composition and increasing the sintering temperature. We established a relationship between the sintered microstructure and mechanical response. The shear modulus and shear strength of the sintered structure with NF particles increased to 41.20 and 3.51 GPa respectively. Furthermore, the elastic modulus increased to 55.60, and the tensile strength increased to 4.88 GPa. This result provides insights into the preparation phase of nano-Cu paste for sintering technology.

The power semiconductor joining technology through sintering of copper nanoparticles is well-suited for die attachment in wide bandgap (WBG) semiconductors, offering high electrical, thermal, and mechanical performances. However, sintered nanocopper will be prone to degradation resulting from corrosion in sulfur-containing corrosive environments such as offshore areas. In this study, experiments, including aging test and corrosion characterization, and simulations based on density functional theory (DFT) studies were conducted to explore the corrosion behavior and mechanism of elemental sulfur (S₈) and hydrogen sulfide (H₂S) on sintered nanocopper. The experimental results indicated that loose corrosion products were observed on the sintered nanocopper during the ageing process involving S₈, and compact layered corrosion products formed during the ageing process involving H₂S. Furthermore, similar corrosion product compositions (Cu₂O, Cu₂S, CuO, CuS, and potentially Cu₂SO₄ or CuSO₄) were observed in both the S₈- and H₂S-ageing processes. However, the S₈-ageing process exhibited more noticeable corrosion penetration. This was explained in simulations results: the unsaturated Cu sites on the oxide layer [Cu₂O(1 1 1)] of the sintered nanocopper could adsorb both H₂S and S₈, while the saturated Cu sites only exhibited the potential to adsorb S₈.

During operation in environments containing hydrogen sulfide (H₂S), such as in offshore and coastal environments, sintered nanoCu in power electronics is susceptible to degradation caused by corrosion. In this study, experimental and molecular dynamics (MD) simulation analyses were conducted to investigate the evolution and mechanism of H₂S-induced corrosion of sintered nanoCu, and bulk Cu was used as the reference. The following results are obtained: (1) Both sintered nanoCu and bulk Cu reacted with O₂ prior to reacting with H₂S, forming Cu₂O, Cu₂S, CuO, and CuS. In addition, sintered nanoCu exhibited more severe corrosion. (2) For both sintered nanoCu and bulk Cu, H₂S-induced corrosion resulted in the deterioration of electrical, thermal, and mechanical properties, and sintered nanoCu experienced a greater extent of deterioration. (3) As was ascertained through Reactive Force Field (ReaxFF) MD simulations, the penetration of H₂S and O₂ combined with the upward migration of Cu resulted in the formation of a corrosion film. In addition, compared to bulk Cu, the H₂S and O₂ penetration in the sintered nanoCu structure was observed to occur to a greater depth, accounting for the more pronounced performance degradation.